From 207ffdea02fe3ff26bd0223e04908614b820b5fb Mon Sep 17 00:00:00 2001
From: Han Wang <wang_han@iapcm.ac.cn>
Date: Thu, 16 Apr 2020 22:23:08 +0800
Subject: [PATCH 01/17] fix bug in lammps/dump, fractional coord should not
 shift origin

---
 dpdata/lammps/dump.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/dpdata/lammps/dump.py b/dpdata/lammps/dump.py
index 06da27c81..8c9a293c1 100644
--- a/dpdata/lammps/dump.py
+++ b/dpdata/lammps/dump.py
@@ -83,9 +83,9 @@ def get_posi_frac(lines) :
     posis = np.array(posis)     
     return posis[:,1:4]
 
-def safe_get_posi(lines, cell):
+def safe_get_posi(lines, cell, orig = np.zeros(3)):
     try:
-        posis = get_posi(lines)
+        posis = get_posi(lines) - orig
     except ValueError:
         fposis = get_posi_frac(lines)
         posis = fposis @ cell
@@ -173,7 +173,7 @@ def system_data(lines, type_map = None, type_idx_zero = True) :
     system['cells'] = [np.array(cell)]
     natoms = sum(system['atom_numbs'])
     system['atom_types'] = get_atype(lines, type_idx_zero = type_idx_zero)
-    system['coords'] = [safe_get_posi(lines, cell) - np.array(orig)]
+    system['coords'] = [safe_get_posi(lines, cell, np.array(orig))]
     for ii in range(1, len(array_lines)) :
         bounds, tilt = get_dumpbox(array_lines[ii])
         orig, cell = dumpbox2box(bounds, tilt)

From a9e726a07a43f7d7f72484f246f15936d0376a71 Mon Sep 17 00:00:00 2001
From: Han Wang <wang_han@iapcm.ac.cn>
Date: Thu, 16 Apr 2020 23:07:49 +0800
Subject: [PATCH 02/17] fix bug in lammps/dump

---
 dpdata/lammps/dump.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/dpdata/lammps/dump.py b/dpdata/lammps/dump.py
index 8c9a293c1..74fdb6530 100644
--- a/dpdata/lammps/dump.py
+++ b/dpdata/lammps/dump.py
@@ -178,7 +178,7 @@ def system_data(lines, type_map = None, type_idx_zero = True) :
         bounds, tilt = get_dumpbox(array_lines[ii])
         orig, cell = dumpbox2box(bounds, tilt)
         system['cells'].append(cell)
-        system['coords'].append(safe_get_posi(array_lines[ii], cell) - np.array(orig))
+        system['coords'].append(safe_get_posi(array_lines[ii], cell, np.array(orig)))
     system['cells'] = np.array(system['cells'])
     system['coords'] = np.array(system['coords'])
     return system

From a8c34fdd922eaee6def5e3b23258232c7401c92b Mon Sep 17 00:00:00 2001
From: Yuan Fengbo <yuanfengbo888@pku.edu.cn>
Date: Fri, 17 Apr 2020 00:50:09 +0800
Subject: [PATCH 03/17] add a unittest to lammps dump shift origin

---
 setup.py                               |  3 ++-
 tests/POSCAR                           | 17 +++++++++++++++++
 tests/poscars/shift_origin.dump        | 26 ++++++++++++++++++++++++++
 tests/test_lammps_dump_shift_origin.py | 14 ++++++++++++++
 4 files changed, 59 insertions(+), 1 deletion(-)
 create mode 100644 tests/POSCAR
 create mode 100644 tests/poscars/shift_origin.dump
 create mode 100644 tests/test_lammps_dump_shift_origin.py

diff --git a/setup.py b/setup.py
index 57c8d4030..610fd850d 100644
--- a/setup.py
+++ b/setup.py
@@ -36,7 +36,8 @@
               'dpdata/xyz',
               'dpdata/pwmat', 
               'dpdata/amber',
-              'dpdata/fhi_aims'],
+              'dpdata/fhi_aims',
+              'dpdata/gromacs'],
     package_data={'dpdata':['*.json']},
     classifiers=[
         "Programming Language :: Python :: 3.6",
diff --git a/tests/POSCAR b/tests/POSCAR
new file mode 100644
index 000000000..9c3b19d9d
--- /dev/null
+++ b/tests/POSCAR
@@ -0,0 +1,17 @@
+H6 O3 
+1.0
+7.8228387655643719e+00 0.0000000000000000e+00 1.0000000000000000e+00 
+2.0000000000000000e+00 7.3535726471820508e+00 3.0000000000000000e+00 
+4.0000000000000000e+00 5.0000000000000000e+00 9.0365185154237526e+00 
+H O 
+6 3 
+Cartesian
+   1.7700000000    1.4900000000    2.6200000000
+   0.4600000000    1.4900000000    3.3900000000
+   5.6700000000    4.8100000000    0.3500000000
+   5.6800000000    4.8100000000    1.8600000000
+   6.5300000000    6.3400000000    3.3600000000
+   7.4300000000    5.1200000000    3.3600000000
+   1.3500000000    1.8300000000    3.4100000000
+   5.2000000000    4.4700000000    1.1100000000
+   6.5100000000    5.3900000000    3.3500000000
diff --git a/tests/poscars/shift_origin.dump b/tests/poscars/shift_origin.dump
new file mode 100644
index 000000000..eb887f2a6
--- /dev/null
+++ b/tests/poscars/shift_origin.dump
@@ -0,0 +1,26 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+4
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+-2  6  0
+ 0  5  0
+ 0  3  0
+ITEM: ATOMS id type xs ys zs fx fy fz 
+1 1 0 0 0 -1.04083e-17 2.76472e-17 1.83013e-16 
+2 1 0.5 0.5 0.5 1.21431e-17 5.04493e-17 -9.96382e-17 
+3 1 0.5 0 0.75 1.21431e-17 1.39964e-17 -3.65837e-16 
+4 1 0 0.5 0.25 -2.77556e-17 -9.16896e-17 2.23779e-16 
+ITEM: TIMESTEP
+100
+ITEM: NUMBER OF ATOMS
+4
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+1  9  0
+0  5  0
+0  3  0
+ITEM: ATOMS id type xs ys zs fx fy fz 
+1 1 0 0 0 -1.04083e-17 2.76472e-17 1.83013e-16 
+2 1 0.5 0.5 0.5 1.21431e-17 5.04493e-17 -9.96382e-17 
+3 1 0.5 0 0.75 1.21431e-17 1.39964e-17 -3.65837e-16 
+4 1 0 0.5 0.25 -2.77556e-17 -9.16896e-17 2.23779e-16 
diff --git a/tests/test_lammps_dump_shift_origin.py b/tests/test_lammps_dump_shift_origin.py
new file mode 100644
index 000000000..00754d1a5
--- /dev/null
+++ b/tests/test_lammps_dump_shift_origin.py
@@ -0,0 +1,14 @@
+import os
+import numpy as np
+import unittest
+from context import dpdata
+from comp_sys import CompSys, IsPBC
+
+class TestLammpsDumpShiftOrigin(unittest.TestCase, CompSys, IsPBC):
+    def setUp (self):
+        self.system_1 = dpdata.System('poscars/shift_origin.dump', fmt = 'lammps/dump')[0]
+        self.system_2 = dpdata.System('poscars/shift_origin.dump', fmt = 'lammps/dump')[1]
+        self.places = 6
+
+if __name__ == '__main__':
+    unittest.main()

From 2310a54456e050e1e228e1a159625d81b492ca8a Mon Sep 17 00:00:00 2001
From: Yuan Fengbo <yuanfengbo888@pku.edu.cn>
Date: Fri, 17 Apr 2020 01:26:39 +0800
Subject: [PATCH 04/17] fix bug #74

---
 dpdata/xyz/quip_gap_xyz.py            |  3 ++-
 tests/test_quip_gap_xyz.py            | 11 +++++++++++
 tests/xyz/B5C7_novirials/box.raw      |  1 +
 tests/xyz/B5C7_novirials/coord.raw    |  1 +
 tests/xyz/B5C7_novirials/energy.raw   |  1 +
 tests/xyz/B5C7_novirials/force.raw    |  1 +
 tests/xyz/B5C7_novirials/type.raw     | 12 ++++++++++++
 tests/xyz/B5C7_novirials/type_map.raw |  2 ++
 tests/xyz/xyz_B5C7_novirials.xyz      | 14 ++++++++++++++
 9 files changed, 45 insertions(+), 1 deletion(-)
 create mode 100644 tests/xyz/B5C7_novirials/box.raw
 create mode 100644 tests/xyz/B5C7_novirials/coord.raw
 create mode 100644 tests/xyz/B5C7_novirials/energy.raw
 create mode 100644 tests/xyz/B5C7_novirials/force.raw
 create mode 100644 tests/xyz/B5C7_novirials/type.raw
 create mode 100644 tests/xyz/B5C7_novirials/type_map.raw
 create mode 100644 tests/xyz/xyz_B5C7_novirials.xyz

diff --git a/dpdata/xyz/quip_gap_xyz.py b/dpdata/xyz/quip_gap_xyz.py
index b9e2addc7..54e74376d 100644
--- a/dpdata/xyz/quip_gap_xyz.py
+++ b/dpdata/xyz/quip_gap_xyz.py
@@ -127,6 +127,7 @@ def handle_single_xyz_frame(lines):
         info_dict['coords'] = np.array([coords_array]).astype('float32')
         info_dict['energies'] = np.array([field_dict['energy']]).astype('float32')
         info_dict['forces'] = np.array([force_array]).astype('float32')
-        info_dict['virials'] = virials
+        if virials is not None:
+            info_dict['virials'] = virials
         info_dict['orig'] = [0,0,0]
         return info_dict
diff --git a/tests/test_quip_gap_xyz.py b/tests/test_quip_gap_xyz.py
index abfabb627..8a023bc4d 100644
--- a/tests/test_quip_gap_xyz.py
+++ b/tests/test_quip_gap_xyz.py
@@ -75,6 +75,17 @@ def setUp (self) :
         self.f_places = 6
         self.v_places = 4
 
+class TestQuipGapxyzNoVirials(unittest.TestCase, CompLabeledSys, IsPBC):
+    def setUp(self):
+        self.multi_systems_1 = dpdata.MultiSystems.from_file('xyz/xyz_B5C7_novirials.xyz', fmt='quip/gap/xyz')
+        self.system_1 = self.multi_systems_1.systems['B5C7']
+        self.system_1.sort_atom_types()
+        self.system_2 = dpdata.LabeledSystem('xyz/B5C7_novirials', fmt='deepmd/raw')
+        self.places = 6
+        self.e_places = 6
+        self.f_places = 6
+
+
 
 if __name__ == '__main__':
     unittest.main()
diff --git a/tests/xyz/B5C7_novirials/box.raw b/tests/xyz/B5C7_novirials/box.raw
new file mode 100644
index 000000000..ec14075ca
--- /dev/null
+++ b/tests/xyz/B5C7_novirials/box.raw
@@ -0,0 +1 @@
+2.405388593673706055e+00 0.000000000000000000e+00 0.000000000000000000e+00 6.669999947916949168e-07 8.830761909484863281e+00 0.000000000000000000e+00 2.145883798599243164e+00 6.300000165992969414e-08 2.066179037094116211e+00
diff --git a/tests/xyz/B5C7_novirials/coord.raw b/tests/xyz/B5C7_novirials/coord.raw
new file mode 100644
index 000000000..7678d0c45
--- /dev/null
+++ b/tests/xyz/B5C7_novirials/coord.raw
@@ -0,0 +1 @@
+3.195669889450073242e+00 9.796500205993652344e-01 1.522500038146972656e+00 1.355610013008117676e+00 9.796500205993652344e-01 5.436800122261047363e-01 1.355610013008117676e+00 7.851109981536865234e+00 5.436800122261047363e-01 3.195669889450073242e+00 7.851109981536865234e+00 1.522500038146972656e+00 2.275640010833740234e+00 4.415380001068115234e+00 1.033089995384216309e+00 1.959050059318542480e+00 6.235050201416015625e+00 1.539360046386718750e+00 2.592220067977905273e+00 6.235050201416015625e+00 5.268200039863586426e-01 2.592220067977905273e+00 2.595710039138793945e+00 5.268200039863586426e-01 1.959050059318542480e+00 2.595710039138793945e+00 1.539360046386718750e+00 2.275640010833740234e+00 1.560019969940185547e+00 1.033089995384216309e+00 2.275640010833740234e+00 7.270740032196044922e+00 1.033089995384216309e+00 2.275640010833740234e+00 0.000000000000000000e+00 1.033089995384216309e+00
diff --git a/tests/xyz/B5C7_novirials/energy.raw b/tests/xyz/B5C7_novirials/energy.raw
new file mode 100644
index 000000000..fa2fc8572
--- /dev/null
+++ b/tests/xyz/B5C7_novirials/energy.raw
@@ -0,0 +1 @@
+2.397022962570190430e+00
diff --git a/tests/xyz/B5C7_novirials/force.raw b/tests/xyz/B5C7_novirials/force.raw
new file mode 100644
index 000000000..46d5e0a8f
--- /dev/null
+++ b/tests/xyz/B5C7_novirials/force.raw
@@ -0,0 +1 @@
+-7.255659103393554688e+00 -8.829194068908691406e+00 4.687431812286376953e+00 7.255657196044921875e+00 -8.829194068908691406e+00 -4.687431812286376953e+00 7.255659103393554688e+00 8.829194068908691406e+00 -4.687431812286376953e+00 -7.255657196044921875e+00 8.829194068908691406e+00 4.687431812286376953e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -1.439490795135498047e+01 -1.912936592102050781e+01 -4.678572177886962891e+00 1.439490509033203125e+01 -1.912936592102050781e+01 4.678572177886962891e+00 1.439490795135498047e+01 1.912936592102050781e+01 4.678572177886962891e+00 -1.439490509033203125e+01 1.912936592102050781e+01 -4.678572177886962891e+00 -0.000000000000000000e+00 -4.519358158111572266e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.519358158111572266e+00 0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00
diff --git a/tests/xyz/B5C7_novirials/type.raw b/tests/xyz/B5C7_novirials/type.raw
new file mode 100644
index 000000000..1f44d145f
--- /dev/null
+++ b/tests/xyz/B5C7_novirials/type.raw
@@ -0,0 +1,12 @@
+0
+0
+0
+0
+0
+1
+1
+1
+1
+1
+1
+1
diff --git a/tests/xyz/B5C7_novirials/type_map.raw b/tests/xyz/B5C7_novirials/type_map.raw
new file mode 100644
index 000000000..90659bd6b
--- /dev/null
+++ b/tests/xyz/B5C7_novirials/type_map.raw
@@ -0,0 +1,2 @@
+B
+C
diff --git a/tests/xyz/xyz_B5C7_novirials.xyz b/tests/xyz/xyz_B5C7_novirials.xyz
new file mode 100644
index 000000000..2a76ecb7c
--- /dev/null
+++ b/tests/xyz/xyz_B5C7_novirials.xyz
@@ -0,0 +1,14 @@
+12
+energy=2.397023    Lattice="2.405388711   0.0   0.0   6.67e-07   8.830761667   0.0   2.145883783   6.3e-08   2.066179013"     Properties=species:S:1:pos:R:3:Z:I:1:force:R:3
+B    3.19567000000   0.97965000000   1.52250000000   5    -7.25565900000  -8.82919400000   4.68743200000
+B    1.35561000000   0.97965000000   0.54368000000   5     7.25565700000  -8.82919400000  -4.68743200000
+B    1.35561000000   7.85111000000   0.54368000000   5     7.25565900000   8.82919400000  -4.68743200000
+B    3.19567000000   7.85111000000   1.52250000000   5    -7.25565700000   8.82919400000   4.68743200000
+B    2.27564000000   4.41538000000   1.03309000000   5    -0.00000000000  -0.00000000000   0.00000000000
+C    1.95905000000   6.23505000000   1.53936000000   6   -14.39490800000 -19.12936600000  -4.67857200000
+C    2.59222000000   6.23505000000   0.52682000000   6    14.39490500000 -19.12936600000   4.67857200000
+C    2.59222000000   2.59571000000   0.52682000000   6    14.39490800000  19.12936600000   4.67857200000
+C    1.95905000000   2.59571000000   1.53936000000   6   -14.39490500000  19.12936600000  -4.67857200000
+C    2.27564000000   1.56002000000   1.03309000000   6    -0.00000000000  -4.51935800000   0.00000000000
+C    2.27564000000   7.27074000000   1.03309000000   6     0.00000000000   4.51935800000   0.00000000000
+C    2.27564000000   0.00000000000   1.03309000000   6    -0.00000000000  -0.00000000000   0.00000000000

From 7aea226f102bc7acb9df5daa9e73a0d21516e638 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Sun, 3 May 2020 04:50:12 -0400
Subject: [PATCH 05/17] fix bug of to_ase_structure in #98

---
 dpdata/system.py | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/dpdata/system.py b/dpdata/system.py
index e861328ff..167c29b47 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -510,9 +510,7 @@ def to_ase_structure(self):
            raise ImportError('No module ase.Atoms')
 
         for system in self.to_list():
-            species=[]
-            for name,numb in zip(system.data['atom_names'],system.data['atom_numbs']):
-                species.extend([name]*numb)
+            species=[system.data['atom_names'][tt] for tt in system.data['atom_types']]
             structure=Atoms(symbols=species,positions=system.data['coords'][0],pbc=True,cell=system.data['cells'][0])
             structures.append(structure)
         return structures

From 1281cd86189ed151aea21711c77c1d5463672c4a Mon Sep 17 00:00:00 2001
From: haidi <haidi@mail.ustc.edu.cn>
Date: Sat, 9 May 2020 11:11:40 +0800
Subject: [PATCH 06/17] fix fhi-amis multi-elements bug

---
 dpdata/fhi_aims/output.py                     |  25 +++++++++---------
 ...esta_output.cpython-37.pyc.140049930639408 |   0
 ...m_apply_pbc.cpython-37.pyc.140049930640432 | Bin 0 -> 1144 bytes
 ...test_to_ase.cpython-37.pyc.140049930640432 | Bin 0 -> 1069 bytes
 4 files changed, 12 insertions(+), 13 deletions(-)
 create mode 100644 tests/__pycache__/test_siesta_output.cpython-37.pyc.140049930639408
 create mode 100644 tests/__pycache__/test_system_apply_pbc.cpython-37.pyc.140049930640432
 create mode 100644 tests/__pycache__/test_to_ase.cpython-37.pyc.140049930640432

diff --git a/dpdata/fhi_aims/output.py b/dpdata/fhi_aims/output.py
index 62fc19cd3..99cb1203a 100755
--- a/dpdata/fhi_aims/output.py
+++ b/dpdata/fhi_aims/output.py
@@ -8,6 +8,7 @@
 eng_patt="Total energy uncorrected.*([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+eV"
 #atom_numb_patt="Number of atoms.*([0-9]{1,})"
 
+debug = False
 def get_info (lines, type_idx_zero = False) :
 
     atom_types = []
@@ -31,8 +32,7 @@ def get_info (lines, type_idx_zero = False) :
         v_str=ii.split('|')[1].split()
         vect=[float(kk) for kk in v_str]
         cell.append(vect)
-   # print(cell)
-    #atom name
+
     _tmp=re.findall(pos_patt_first,contents)
     for ii in _tmp:
         _atom_names.append(ii[0])
@@ -40,17 +40,15 @@ def get_info (lines, type_idx_zero = False) :
     for ii in _atom_names:
         if not ii in atom_names:
            atom_names.append(ii)
-    #atom number
-    #_atom_numb_patt=re.compile(atom_numb_patt)
+    
     atom_numbs =[_atom_names.count(ii) for ii in atom_names] 
+    if type_idx_zero :
+       type_map=dict(zip(atom_names,range(len(atom_names)))) 
+    else:
+       type_map=dict(zip(atom_names,range(1,len(atom_names)+1))) 
+    atom_types=list(map(lambda  k: type_map[k], _atom_names)) 
     assert(atom_numbs is not None), "cannot find ion type info in aims output"
-    
-    for idx,ii in enumerate(atom_numbs) :
-        for jj in range(ii) :
-            if type_idx_zero :
-                atom_types.append(idx)
-            else :
-                atom_types.append(idx+1)
+     
 
     return [cell, atom_numbs, atom_names, atom_types ]
 
@@ -81,8 +79,9 @@ def get_frames (fname, md=True, begin = 0, step = 1) :
 
     cc = 0
     while len(blk) > 0 :
-     #   with open(str(cc),'w') as f:
-     #        f.write('\n'.join(blk))
+        if debug:
+           with open(str(cc),'w') as f:
+                f.write('\n'.join(blk))
         if cc >= begin and (cc - begin) % step == 0 :
             if cc==0:
                 coord, _cell, energy, force, virial, is_converge = analyze_block(blk, first_blk=True, md=md)
diff --git a/tests/__pycache__/test_siesta_output.cpython-37.pyc.140049930639408 b/tests/__pycache__/test_siesta_output.cpython-37.pyc.140049930639408
new file mode 100644
index 000000000..e69de29bb
diff --git a/tests/__pycache__/test_system_apply_pbc.cpython-37.pyc.140049930640432 b/tests/__pycache__/test_system_apply_pbc.cpython-37.pyc.140049930640432
new file mode 100644
index 0000000000000000000000000000000000000000..42458dd41002ca8360d0fcbf1b263038a19a35af
GIT binary patch
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From 63b3d20cba9376d0a37d7d238cc2d67b086dfaa6 Mon Sep 17 00:00:00 2001
From: haidi <haidi@mail.ustc.edu.cn>
Date: Sat, 9 May 2020 11:13:20 +0800
Subject: [PATCH 07/17] update gitignore

---
 .gitignore                                       |   1 +
 ..._siesta_output.cpython-37.pyc.140049930639408 |   0
 ...stem_apply_pbc.cpython-37.pyc.140049930640432 | Bin 1144 -> 0 bytes
 .../test_to_ase.cpython-37.pyc.140049930640432   | Bin 1069 -> 0 bytes
 4 files changed, 1 insertion(+)
 delete mode 100644 tests/__pycache__/test_siesta_output.cpython-37.pyc.140049930639408
 delete mode 100644 tests/__pycache__/test_system_apply_pbc.cpython-37.pyc.140049930640432
 delete mode 100644 tests/__pycache__/test_to_ase.cpython-37.pyc.140049930640432

diff --git a/.gitignore b/.gitignore
index 76ac02d1d..37c99b117 100644
--- a/.gitignore
+++ b/.gitignore
@@ -20,3 +20,4 @@ dist
 dpdata.egg-info
 _version.py
 !tests/cp2k/aimd/cp2k.log
+__pycache__
diff --git a/tests/__pycache__/test_siesta_output.cpython-37.pyc.140049930639408 b/tests/__pycache__/test_siesta_output.cpython-37.pyc.140049930639408
deleted file mode 100644
index e69de29bb..000000000
diff --git a/tests/__pycache__/test_system_apply_pbc.cpython-37.pyc.140049930640432 b/tests/__pycache__/test_system_apply_pbc.cpython-37.pyc.140049930640432
deleted file mode 100644
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From 276f8b105de8e1277947092dba099aff3f6b4e91 Mon Sep 17 00:00:00 2001
From: haidi <haidi@mail.ustc.edu.cn>
Date: Sat, 9 May 2020 11:32:30 +0800
Subject: [PATCH 08/17] update README

---
 README.md | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)

diff --git a/README.md b/README.md
index 950d9179f..0e5c6bfa0 100644
--- a/README.md
+++ b/README.md
@@ -112,6 +112,27 @@ xyz_multi_systems.systems['B1C9'].to_deepmd_raw('./my_work_dir/B1C9_raw')
 xyz_multi_systems.to_deepmd_raw('./my_deepmd_data/')
 ```
 
+You may also use the following code to parse muti-system:
+```
+from dpdata import LabeledSystem,MultiSystems
+from glob import glob
+"""
+process multi systems
+"""
+fs=glob('./*/OUTCAR')  # remeber to change here !!!
+ms=MultiSystems()
+for f in fs:
+    try:
+        ls=LabeledSystem(f)
+    except:
+        print(f)
+    if len(ls)>0:
+        ms.append(ls)
+
+ms.to_deepmd_raw('deepmd')
+ms.to_deepmd_npy('deepmd')
+```
+
 ## Access data
 These properties stored in `System` and `LabeledSystem` can be accessed by operator `[]` with the key of the property supplied, for example
 ```python

From e5f46506cb5e257a4ef24de3fdc6719b2cb11d7f Mon Sep 17 00:00:00 2001
From: haidi <haidi@mail.ustc.edu.cn>
Date: Sat, 23 May 2020 15:03:22 +0800
Subject: [PATCH 09/17] update fhi-amis test & README

---
 README.md                              |    2 +
 tests/fhi_aims/out_md                  |    0
 tests/fhi_aims/out_scf                 |    0
 tests/fhi_aims/output_multi_elements   | 7209 ++++++++++++++++++++++++
 tests/fhi_aims/ref_cell.txt            |    0
 tests/fhi_aims/ref_cell_md.txt         |    0
 tests/fhi_aims/ref_cell_md_m.txt       |   19 +
 tests/fhi_aims/ref_coord.txt           |    0
 tests/fhi_aims/ref_coord_md.txt        |    0
 tests/fhi_aims/ref_coord_md_m.txt      |  480 ++
 tests/fhi_aims/ref_energy_md.txt       |    0
 tests/fhi_aims/ref_energy_md_m.txt     |    6 +
 tests/fhi_aims/ref_force.txt           |    0
 tests/fhi_aims/ref_force_md.txt        |    0
 tests/fhi_aims/ref_force_md_m.txt      |  480 ++
 tests/test_fhi_md_multi_elem_output.py |   54 +
 16 files changed, 8250 insertions(+)
 mode change 100755 => 100644 tests/fhi_aims/out_md
 mode change 100755 => 100644 tests/fhi_aims/out_scf
 create mode 100644 tests/fhi_aims/output_multi_elements
 mode change 100755 => 100644 tests/fhi_aims/ref_cell.txt
 mode change 100755 => 100644 tests/fhi_aims/ref_cell_md.txt
 create mode 100644 tests/fhi_aims/ref_cell_md_m.txt
 mode change 100755 => 100644 tests/fhi_aims/ref_coord.txt
 mode change 100755 => 100644 tests/fhi_aims/ref_coord_md.txt
 create mode 100644 tests/fhi_aims/ref_coord_md_m.txt
 mode change 100755 => 100644 tests/fhi_aims/ref_energy_md.txt
 create mode 100644 tests/fhi_aims/ref_energy_md_m.txt
 mode change 100755 => 100644 tests/fhi_aims/ref_force.txt
 mode change 100755 => 100644 tests/fhi_aims/ref_force_md.txt
 create mode 100644 tests/fhi_aims/ref_force_md_m.txt
 create mode 100644 tests/test_fhi_md_multi_elem_output.py

diff --git a/README.md b/README.md
index 0e5c6bfa0..8dd9c8649 100644
--- a/README.md
+++ b/README.md
@@ -71,6 +71,8 @@ The `System` or `LabeledSystem` can be constructed from the following file forma
 | QE      | log    | False        | True    | LabeledSystem | 'qe/pw/scf'   |
 | QE      | log    | True         | False   | System        | 'qe/cp/traj'  |
 | QE      | log    | True         | True    | LabeledSystem | 'qe/cp/traj'  |
+| Fhi-aims| output | True         | True    | LabeledSystem | 'fhi_aims/md'  |
+| Fhi-aims| output | False        | True    | LabeledSystem | 'fhi_aims/scf'  |
 |quip/gap|xyz|True|True|MultiSystems|'quip/gap/xyz'|
 | PWmat   | atom.config | False        | False   | System        | 'pwmat/atom.config'  |
 | PWmat   | movement    | True         | True    | LabeledSystem | 'pwmat/movement'     |
diff --git a/tests/fhi_aims/out_md b/tests/fhi_aims/out_md
old mode 100755
new mode 100644
diff --git a/tests/fhi_aims/out_scf b/tests/fhi_aims/out_scf
old mode 100755
new mode 100644
diff --git a/tests/fhi_aims/output_multi_elements b/tests/fhi_aims/output_multi_elements
new file mode 100644
index 000000000..cd8ed0f35
--- /dev/null
+++ b/tests/fhi_aims/output_multi_elements
@@ -0,0 +1,7209 @@
+  MPI-parallelism will be employed.
+------------------------------------------------------------
+          Invoking FHI-aims ...
+          Version 190618
+          Compiled on 2019/11/15 at 20:20:34 on host ln3.
+
+          When using FHI-aims, please cite the following reference:
+
+          Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu,
+          Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler,
+          'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals',
+          Computer Physics Communications 180, 2175-2196 (2009)
+
+          For any questions about FHI-aims, please visit the aimsclub website
+          with its forums and wiki. Contributions to both the forums and the
+          wiki are warmly encouraged - they are for you, and everyone is welcome there.
+
+------------------------------------------------------------
+
+
+
+  Date     :  20191115, Time     :  202945.113
+  Time zero on CPU 1             :   0.227965000000000E+00  s.
+  Internal wall clock time zero  :           343081785.113  s.
+
+  FHI-aims created a unique identifier for this run for later identification
+  aims_uuid : 65991342-C4DB-49DC-A9DC-54605C899E20
+
+  Using      480 parallel tasks.
+  Task        0 on host cn9956 reporting.
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+  Task      477 on host cn10592 reporting.
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+
+  Performing system and environment tests:
+  *** Environment variable OMP_NUM_THREADS is not set
+  *** For performance reasons you might want to set it to 1
+  | Maximum stacksize for task 0: unlimited
+  | Maximum stacksize for task 1: unlimited
+  | Maximum stacksize for task 2: unlimited
+  | Maximum stacksize for task 3: unlimited
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+  | Maximum stacksize for task 244: unlimited
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+  | Current stacksize for task 435: unlimited
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+  | Current stacksize for task 477: unlimited
+  | Current stacksize for task 478: unlimited
+  | Current stacksize for task 479: unlimited
+  | Checking for scalapack...
+  | Testing pdtran()...
+  | All pdtran() tests passed.
+
+  Obtaining array dimensions for all initial allocations:
+  
+  -----------------------------------------------------------------------
+  Parsing control.in (first pass over file, find array dimensions only).
+  The contents of control.in will be repeated verbatim below
+  unless switched off by setting 'verbatim_writeout .false.' .
+  in the first line of control.in .
+  -----------------------------------------------------------------------
+  
+  #########################################################################################
+  #
+  #  Aspirin form I
+  #
+  #########################################################################################
+  #
+  #  Physical model
+  #
+    xc                 pbe
+    spin               none
+    relativistic       none
+  #  mbd_dev mbd@rsscs  mbd@rsscs_forces k_grid=4:4:4
+  #  many_body_dispersion_dev mbd@rsscs  mbd@rsscs_forces k_grid=4:4:4
+  #  many_body_dispersion k_grid=4:4:4
+    many_body_dispersion
+  #  mbd_supercell_cutoff 5.0
+  #  mbd_eigensolver elpa
+  #  check_cpu_consistency
+  #
+  #  SCF convergence
+  #
+    occupation_type    gaussian 0.001
+    mixer              pulay
+      n_max_pulay        10
+      charge_mix_param   0.2
+    sc_accuracy_rho    1E-4
+    sc_accuracy_eev    1E-3
+    sc_accuracy_etot   1E-5
+    sc_accuracy_forces 5E-3
+    sc_iter_limit      100
+  #
+  #  Eigenvalue solution
+  #
+  #  KS_method          lapack
+      empty_states       5
+  #    basis_threshold    1.e-5
+  #
+  #  Relaxation
+  #
+    k_grid 2 2 2
+  
+    MD_run 2.0 NVE
+    MD_time_step  0.0005
+    MD_MB_init    300
+    MD_restart    .true.
+  #  MD_clean_rotations .true. #does not work with periodic systems
+    output_level MD_light
+    wf_extrapolation polynomial 3 2
+  
+  
+  ################################################################################
+  #
+  #  FHI-aims code project
+  #  VB, Fritz-Haber Institut, 2009
+  #
+  #  Suggested "light" defaults for H atom (to be pasted into control.in file)
+  #  Be sure to double-check any results obtained with these settings for post-processing,
+  #  e.g., with the "tight" defaults and larger basis sets.
+  #
+  ################################################################################
+    species        H
+  #     global species definitions
+      nucleus             1
+      mass                1.00794
+  #
+      l_hartree           4
+  #
+      cut_pot             3.5  1.5  1.0
+      basis_dep_cutoff    1e-4
+  #
+      radial_base         24 5.0
+      radial_multiplier   1
+      angular_grids       specified
+        division   0.2421   50
+        division   0.3822  110
+        division   0.4799  194
+        division   0.5341  302
+  #      division   0.5626  434
+  #      division   0.5922  590
+  #      division   0.6542  770
+  #      division   0.6868 1202
+  #      outer_grid  770
+        outer_grid  302
+  ################################################################################
+  #
+  #  Definition of "minimal" basis
+  #
+  ################################################################################
+  #     valence basis states
+      valence      1  s   1.
+  #     ion occupancy
+      ion_occ      1  s   0.5
+  ################################################################################
+  #
+  #  Suggested additional basis functions. For production calculations,
+  #  uncomment them one after another (the most important basis functions are
+  #  listed first).
+  #
+  #  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
+  #
+  ################################################################################
+  #  "First tier" - improvements: -1014.90 meV to -62.69 meV
+       hydro 2 s 2.1
+       hydro 2 p 3.5
+  #  "Second tier" - improvements: -12.89 meV to -1.83 meV
+  #     hydro 1 s 0.85
+  #     hydro 2 p 3.7
+  #     hydro 2 s 1.2
+  #     hydro 3 d 7
+  #  "Third tier" - improvements: -0.25 meV to -0.12 meV
+  #     hydro 4 f 11.2
+  #     hydro 3 p 4.8
+  #     hydro 4 d 9
+  #     hydro 3 s 3.2
+  ################################################################################
+  #
+  #  FHI-aims code project
+  #  VB, Fritz-Haber Institut, 2009
+  #
+  #  Suggested "light" defaults for C atom (to be pasted into control.in file)
+  #  Be sure to double-check any results obtained with these settings for post-processing,
+  #  e.g., with the "tight" defaults and larger basis sets.
+  #
+  ################################################################################
+    species        C
+  #     global species definitions
+      nucleus             6
+      mass                12.0107
+  #
+      l_hartree           4
+  #
+      cut_pot             3.5  1.5  1.0
+      basis_dep_cutoff    1e-4
+  #
+      radial_base         34 5.0
+      radial_multiplier   1
+      angular_grids specified
+        division   0.3326   50
+        division   0.5710  110
+        division   0.7727  194
+        division   0.8772  302
+  #      division   0.9334  434
+  #      division   0.9625  590
+  #      division   0.9924  770
+  #      division   1.0230  974
+  #      division   1.4589 1202
+  #     outer_grid  974
+       outer_grid 302
+  ################################################################################
+  #
+  #  Definition of "minimal" basis
+  #
+  ################################################################################
+  #     valence basis states
+      valence      2  s   2.
+      valence      2  p   2.
+  #     ion occupancy
+      ion_occ      2  s   1.
+      ion_occ      2  p   1.
+  ################################################################################
+  #
+  #  Suggested additional basis functions. For production calculations,
+  #  uncomment them one after another (the most important basis functions are
+  #  listed first).
+  #
+  #  Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A
+  #
+  ################################################################################
+  #  "First tier" - improvements: -1214.57 meV to -155.61 meV
+       hydro 2 p 1.7
+       hydro 3 d 6
+       hydro 2 s 4.9
+  #  "Second tier" - improvements: -67.75 meV to -5.23 meV
+  #     hydro 4 f 9.8
+  #     hydro 3 p 5.2
+  #     hydro 3 s 4.3
+  #     hydro 5 g 14.4
+  #     hydro 3 d 6.2
+  #  "Third tier" - improvements: -2.43 meV to -0.60 meV
+  #     hydro 2 p 5.6
+  #     hydro 2 s 1.4
+  #     hydro 3 d 4.9
+  #     hydro 4 f 11.2
+  #  "Fourth tier" - improvements: -0.39 meV to -0.18 meV
+  #     hydro 2 p 2.1
+  #     hydro 5 g 16.4
+  #     hydro 4 d 13.2
+  #     hydro 3 s 13.6
+  #     hydro 4 f 17.6
+  #  Further basis functions - improvements: -0.08 meV and below
+  #     hydro 3 s 2
+  #     hydro 3 p 6
+  #     hydro 4 d 20
+  
+  ################################################################################
+  #
+  #  FHI-aims code project
+  #  VB, Fritz-Haber Institut, 2009
+  #
+  #  Suggested "light" defaults for O atom (to be pasted into control.in file)
+  #  Be sure to double-check any results obtained with these settings for post-processing,
+  #  e.g., with the "tight" defaults and larger basis sets.
+  #
+  ################################################################################
+    species        O
+  #     global species definitions
+      nucleus             8
+      mass                15.9994
+  #
+      l_hartree           4
+  #
+      cut_pot             3.5  1.5  1.0
+      basis_dep_cutoff    1e-4
+  #
+      radial_base         36 5.0
+      radial_multiplier   1
+       angular_grids specified
+        division   0.2659   50
+        division   0.4451  110
+        division   0.6052  194
+        division   0.7543  302
+  #      division   0.8014  434
+  #      division   0.8507  590
+  #      division   0.8762  770
+  #      division   0.9023  974
+  #      division   1.2339 1202
+  #      outer_grid 974
+        outer_grid 302
+  ################################################################################
+  #
+  #  Definition of "minimal" basis
+  #
+  ################################################################################
+  #     valence basis states
+      valence      2  s   2.
+      valence      2  p   4.
+  #     ion occupancy
+      ion_occ      2  s   1.
+      ion_occ      2  p   3.
+  ################################################################################
+  #
+  #  Suggested additional basis functions. For production calculations,
+  #  uncomment them one after another (the most important basis functions are
+  #  listed first).
+  #
+  #  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
+  #
+  ################################################################################
+  #  "First tier" - improvements: -699.05 meV to -159.38 meV
+       hydro 2 p 1.8
+       hydro 3 d 7.6
+       hydro 3 s 6.4
+  #  "Second tier" - improvements: -49.91 meV to -5.39 meV
+  #     hydro 4 f 11.6
+  #     hydro 3 p 6.2
+  #     hydro 3 d 5.6
+  #     hydro 5 g 17.6
+  #     hydro 1 s 0.75
+  #  "Third tier" - improvements: -2.83 meV to -0.50 meV
+  #     ionic 2 p auto
+  #     hydro 4 f 10.8
+  #     hydro 4 d 4.7
+  #     hydro 2 s 6.8
+  #  "Fourth tier" - improvements: -0.40 meV to -0.12 meV
+  #     hydro 3 p 5
+  #     hydro 3 s 3.3
+  #     hydro 5 g 15.6
+  #     hydro 4 f 17.6
+  #     hydro 4 d 14
+  # Further basis functions - -0.08 meV and below
+  #     hydro 3 s 2.1
+  #     hydro 4 d 11.6
+  #     hydro 3 p 16
+  #     hydro 2 s 17.2
+  ################################################################################
+  #
+  #  FHI-aims code project
+  #  VB, Fritz-Haber Institut, 2009
+  #
+  #  Suggested "light" defaults for N atom (to be pasted into control.in file)
+  #  Be sure to double-check any results obtained with these settings for post-processing,
+  #  e.g., with the "tight" defaults and larger basis sets.
+  #
+  ################################################################################
+    species        N
+  #     global species definitions
+      nucleus             7
+      mass                14.0067
+  #
+      l_hartree           4
+  #
+      cut_pot             3.5  1.5  1.0
+      basis_dep_cutoff    1e-4
+  #
+      radial_base         35 5.0
+      radial_multiplier   1
+      angular_grids       specified
+        division   0.2599   50
+        division   0.4601  110
+        division   0.5885  194
+        division   0.6503  302
+  #      division   0.6939  434
+  #      division   0.7396  590
+  #      division   0.7632  770
+  #      division   0.8122  974
+  #      division   1.1604 1202
+  #      outer_grid  974
+        outer_grid  302
+  ################################################################################
+  #
+  #  Definition of "minimal" basis
+  #
+  ################################################################################
+  #     valence basis states
+      valence      2  s   2.
+      valence      2  p   3.
+  #     ion occupancy
+      ion_occ      2  s   1.
+      ion_occ      2  p   2.
+  ################################################################################
+  #
+  #  Suggested additional basis functions. For production calculations,
+  #  uncomment them one after another (the most important basis functions are
+  #  listed first).
+  #
+  #  Constructed for dimers: 1.0 A, 1.1 A, 1.5 A, 2.0 A, 3.0 A
+  #
+  ################################################################################
+  #  "First tier" - improvements: -1193.42 meV to -220.60 meV
+       hydro 2 p 1.8
+       hydro 3 d 6.8
+       hydro 3 s 5.8
+  #  "Second tier" - improvements: -80.21 meV to -6.86 meV
+  #     hydro 4 f 10.8
+  #     hydro 3 p 5.8
+  #     hydro 1 s 0.8
+  #     hydro 5 g 16
+  #     hydro 3 d 4.9
+  #  "Third tier" - improvements: -4.29 meV to -0.53 meV
+  #     hydro 3 s 16
+  #     ionic 2 p auto
+  #     hydro 3 d 6.6
+  #     hydro 4 f 11.6
+  #  "Fourth tier" - improvements: -0.75 meV to -0.25 meV
+  #     hydro 2 p 4.5
+  #     hydro 2 s 2.4
+  #     hydro 5 g 14.4
+  #     hydro 4 d 14.4
+  #     hydro 4 f 16.8
+  # Further basis functions - -0.21 meV and below
+  #     hydro 3 p 14.8
+  #     hydro 3 s 4.4
+  #     hydro 3 d 19.6
+  #     hydro 5 g 12.8
+  
+  -----------------------------------------------------------------------
+  Completed first pass over input file control.in .
+  -----------------------------------------------------------------------
+  
+  
+  -----------------------------------------------------------------------
+  Parsing geometry.in (first pass over file, find array dimensions only).
+  The contents of geometry.in will be repeated verbatim below
+  unless switched off by setting 'verbatim_writeout .false.' .
+  in the first line of geometry.in .
+  -----------------------------------------------------------------------
+  
+  # "Extrapolated" 300K lattice from C.C. Wilson: https://doi.org/10.1524/zkri.2000.215.11.693
+  lattice_vector      7.08      0.00000000      0.00000000
+  lattice_vector      0.00000000      9.34      0.00000000
+  lattice_vector      5.53      0.00000000     11.60
+  atom       8.31769816      5.37146668      9.53955176 C
+  atom       8.26251905      6.44218749      9.26087365 H
+  atom       7.60924643      5.24215539     10.37519619 H
+  atom       9.34733721      5.15787210      9.87428539 H
+  atom       7.91347164      4.54211642      8.36881799 C
+  atom       6.71568530      4.41040088      8.03126270 O
+  atom       8.92116787      3.97216370      7.68942718 N
+  atom       9.87414117      4.05686385      8.10945594 H
+  atom       8.84841476      3.18447626      6.53235653 C
+  atom       7.74275977      3.14910690      5.68132283 C
+  atom       6.86183139      3.75408063      5.91008159 H
+  atom       7.76162365      2.35107158      4.54843740 C
+  atom       6.89691023      2.35740485      3.87235591 H
+  atom       9.97151733      2.42098809      6.21027762 C
+  atom      10.84972237      2.46351668      6.86890558 H
+  atom       9.98373876      1.61608751      5.08450713 C
+  atom      10.86646421      1.00786371      4.85545446 H
+  atom       8.87170708      1.56325778      4.24251244 C
+  atom       8.83199158      0.77460331      3.14564406 O
+  atom       9.76014126      0.42024901      2.87699974 H
+  atom       6.42823999      9.94521700      8.03458209 C
+  atom       5.39860019      9.73162332      7.69985022 H
+  atom       7.13669026      9.81590389      7.19893668 H
+  atom       6.48342103     11.01593805      8.31325888 H
+  atom       6.83246731      9.11586738      9.20531603 C
+  atom       8.03025381      8.98415251      9.54287095 O
+  atom       5.82477158      8.54591434      9.88470734 N
+  atom       4.87179806      8.63061430      9.46467902 H
+  atom       5.89752540      7.75822698     11.04177798 C
+  atom       4.77442285      6.99473915     11.36385779 C
+  atom       3.89621728      7.03726800     10.70523056 H
+  atom       4.76220204      6.18983862     12.48962832 C
+  atom       3.87947646      5.58161528     12.71868171 H
+  atom       7.00318104      7.72285725     11.89281082 C
+  atom       7.88410945      8.32783065     11.66405122 H
+  atom       6.98431780      6.92482195     13.02569628 C
+  atom       7.84903177      6.93115501     13.70177709 H
+  atom       5.87423435      6.13700852     13.33162215 C
+  atom       5.91395040      5.34835410     14.42849055 O
+  atom       4.98580078      4.99400006     14.69713548 H
+  atom       3.83717681      3.77598332      2.17647325 C
+  atom       4.54562849      3.90529468      1.34082878 H
+  atom       3.89235599      2.70526252      2.45515132 H
+  atom       2.80753773      3.98957786      1.84173967 H
+  atom       4.24140334      4.60533358      3.34720702 C
+  atom       5.43918968      4.73704912      3.68476230 O
+  atom       3.23370711      5.17528630      4.02659785 N
+  atom       2.28073381      5.09058615      3.60656909 H
+  atom       3.30646024      5.96297373      5.18366851 C
+  atom       2.18335766      6.72646190      5.50574742 C
+  atom       1.30515262      6.68393330      4.84711947 H
+  atom       2.17113624      7.53136248      6.63151791 C
+  atom       1.28841079      8.13958627      6.86057058 H
+  atom       4.41211523      5.99834309      6.03470220 C
+  atom       5.29304362      5.39336938      5.80594342 H
+  atom       4.39325135      6.79637842      7.16758762 C
+  atom       5.25796478      6.79004516      7.84366910 H
+  atom       3.28316793      7.58419222      7.47351259 C
+  atom       3.32288343      8.37284669      8.57038096 O
+  atom       2.39473376      8.72720100      8.83902527 H
+  atom       5.72663504     -0.79776701      3.68144290 C
+  atom       5.01818481     -0.66845384      4.51708834 H
+  atom       6.75627486     -0.58417336      4.01617472 H
+  atom       5.67145393     -1.86848805      3.40276613 H
+  atom       5.32240771      0.03158262      2.51070896 C
+  atom       4.12462120      0.16329749      2.17315405 O
+  atom       6.33010344      0.60153565      1.83131764 N
+  atom       7.28307696      0.51683569      2.25134595 H
+  atom       6.25734960      1.38922301      0.67424699 C
+  atom       7.38045216      2.15271083      0.35216716 C
+  atom       8.25865774      2.11018197      1.01079439 H
+  atom       7.39267296      2.95761136     -0.77360336 C
+  atom       8.27539855      3.56583470     -1.00265676 H
+  atom       5.15169395      1.42459275     -0.17678583 C
+  atom       4.27076555      0.81961935      0.05197377 H
+  atom       5.17055719      2.22262805     -1.30967130 C
+  atom       4.30584321      2.21629501     -1.98575210 H
+  atom       6.28064064      3.01044147     -1.61559718 C
+  atom       6.24092458      3.79909591     -2.71246556 O
+  atom       7.16907420      4.15344995     -2.98111050 H
+  
+  -----------------------------------------------------------------------
+  Completed first pass over input file geometry.in .
+  -----------------------------------------------------------------------
+  
+
+  Basic array size parameters:
+  | Number of species                 :        4
+  | Number of atoms                   :       80
+  | Number of lattice vectors         :        3
+  | Max. basis fn. angular momentum   :        2
+  | Max. atomic/ionic basis occupied n:        2
+  | Max. number of basis fn. types    :        2
+  | Max. radial fns per species/type  :        3
+  | Max. logarithmic grid size        :     1301
+  | Max. radial integration grid size :       36
+  | Max. angular integration grid size:      302
+  | Max. angular grid division number :        8
+  | Radial grid for Hartree potential :     1301
+  | Number of spin channels           :        1
+
+------------------------------------------------------------
+          Reading file control.in.
+------------------------------------------------------------
+  XC: Using PBE gradient-corrected functionals.
+  Spin treatment: No spin polarisation.
+  Non-relativistic treatment of kinetic energy.
+  Using the default MBD implementation with analytical forces
+  Occupation type: Gaussian broadening, width =   0.100000E-02 eV.
+  Using pulay charge density mixing.
+  Pulay mixing - number of memorized iterations:   10
+  Charge density mixing - mixing parameter:     0.2000
+  Convergence accuracy of self-consistent charge density:  0.1000E-03
+  Convergence accuracy of sum of eigenvalues:  0.1000E-02
+  Convergence accuracy of total energy:  0.1000E-04
+  Convergence accuracy of forces:  0.5000E-02
+  Maximum number of s.-c. iterations  :   100
+  Number of empty states per atom:        5
+  Found k-point grid:         2         2         2
+  Running Born-Oppenheimer molecular dynamics in NVE ensemble.
+   | simulation time =       2.000000 ps
+  Molecular dynamics time step =       0.000500 ps
+  Initializing MD run with Maxwell-Boltzmann momentum distribution at T =     300.000000 K
+  Continuing molecular dynamics run from previous calculation
+  Requested output level: MD_light            
+  Added implicit wf_func power     0.0000
+  Added implicit wf_func power     1.0000
+  Added implicit wf_func power     2.0000
+ 
+  Reading configuration options for species H                   .
+  | Found nuclear charge :   1.0000
+  | Found atomic mass :    1.00794000000000      amu
+  | Found l_max for Hartree potential  :   4
+  | Found cutoff potl. onset [A], width [A], scale factor :    3.50000    1.50000    1.00000
+  | Threshold for basis-dependent cutoff potential is   0.100000E-03
+  | Found data for basic radial integration grid :    24 points, outermost radius =    5.000 A
+  | Found multiplier for basic radial grid :   1
+  | Found angular grid specification: user-specified.
+  | Specified grid contains     5 separate shells.
+  | Check grid settings after all constraints further below.
+  | Found free-atom valence shell :  1 s   1.000
+  | No ionic wave fns used. Skipping ion_occ.
+  | Found hydrogenic basis function :  2 s   2.100
+  | Found hydrogenic basis function :  2 p   3.500
+  Species H                   : Missing cutoff potential type.
+  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
+  Species H : No 'logarithmic' tag. Using default grid for free atom:
+  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
+  Species H : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
+  Using default value basis_acc =  0.1000000E-03.
+  Species H                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
+  Species H                   : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA.
+  Species H                   : Basic radial grid will be enhanced according to radial_multiplier =   1, to contain    24 grid points.
+ 
+  Reading configuration options for species C                   .
+  | Found nuclear charge :   6.0000
+  | Found atomic mass :    12.0107000000000      amu
+  | Found l_max for Hartree potential  :   4
+  | Found cutoff potl. onset [A], width [A], scale factor :    3.50000    1.50000    1.00000
+  | Threshold for basis-dependent cutoff potential is   0.100000E-03
+  | Found data for basic radial integration grid :    34 points, outermost radius =    5.000 A
+  | Found multiplier for basic radial grid :   1
+  | Found angular grid specification: user-specified.
+  | Specified grid contains     5 separate shells.
+  | Check grid settings after all constraints further below.
+  | Found free-atom valence shell :  2 s   2.000
+  | Found free-atom valence shell :  2 p   2.000
+  | No ionic wave fns used. Skipping ion_occ.
+  | No ionic wave fns used. Skipping ion_occ.
+  | Found hydrogenic basis function :  2 p   1.700
+  | Found hydrogenic basis function :  3 d   6.000
+  | Found hydrogenic basis function :  2 s   4.900
+  Species C                   : Missing cutoff potential type.
+  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
+  Species C : No 'logarithmic' tag. Using default grid for free atom:
+  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
+  Species C : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
+  Using default value basis_acc =  0.1000000E-03.
+  Species C                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
+  Species C                   : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA.
+  Species C                   : Basic radial grid will be enhanced according to radial_multiplier =   1, to contain    34 grid points.
+ 
+  Reading configuration options for species O                   .
+  | Found nuclear charge :   8.0000
+  | Found atomic mass :    15.9994000000000      amu
+  | Found l_max for Hartree potential  :   4
+  | Found cutoff potl. onset [A], width [A], scale factor :    3.50000    1.50000    1.00000
+  | Threshold for basis-dependent cutoff potential is   0.100000E-03
+  | Found data for basic radial integration grid :    36 points, outermost radius =    5.000 A
+  | Found multiplier for basic radial grid :   1
+  | Found angular grid specification: user-specified.
+  | Specified grid contains     5 separate shells.
+  | Check grid settings after all constraints further below.
+  | Found free-atom valence shell :  2 s   2.000
+  | Found free-atom valence shell :  2 p   4.000
+  | No ionic wave fns used. Skipping ion_occ.
+  | No ionic wave fns used. Skipping ion_occ.
+  | Found hydrogenic basis function :  2 p   1.800
+  | Found hydrogenic basis function :  3 d   7.600
+  | Found hydrogenic basis function :  3 s   6.400
+  Species O                   : Missing cutoff potential type.
+  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
+  Species O : No 'logarithmic' tag. Using default grid for free atom:
+  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
+  Species O : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
+  Using default value basis_acc =  0.1000000E-03.
+  Species O                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
+  Species O                   : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA.
+  Species O                   : Basic radial grid will be enhanced according to radial_multiplier =   1, to contain    36 grid points.
+ 
+  Reading configuration options for species N                   .
+  | Found nuclear charge :   7.0000
+  | Found atomic mass :    14.0067000000000      amu
+  | Found l_max for Hartree potential  :   4
+  | Found cutoff potl. onset [A], width [A], scale factor :    3.50000    1.50000    1.00000
+  | Threshold for basis-dependent cutoff potential is   0.100000E-03
+  | Found data for basic radial integration grid :    35 points, outermost radius =    5.000 A
+  | Found multiplier for basic radial grid :   1
+  | Found angular grid specification: user-specified.
+  | Specified grid contains     5 separate shells.
+  | Check grid settings after all constraints further below.
+  | Found free-atom valence shell :  2 s   2.000
+  | Found free-atom valence shell :  2 p   3.000
+  | No ionic wave fns used. Skipping ion_occ.
+  | No ionic wave fns used. Skipping ion_occ.
+  | Found hydrogenic basis function :  2 p   1.800
+  | Found hydrogenic basis function :  3 d   6.800
+  | Found hydrogenic basis function :  3 s   5.800
+  Species N                   : Missing cutoff potential type.
+  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
+  Species N : No 'logarithmic' tag. Using default grid for free atom:
+  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
+  Species N : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
+  Using default value basis_acc =  0.1000000E-03.
+  Species N                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
+  Species N                   : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA.
+  Species N                   : Basic radial grid will be enhanced according to radial_multiplier =   1, to contain    35 grid points.
+  | MBD: Using the same k-grid sampling as DFT
+ 
+  Finished reading input file 'control.in'. Consistency checks are next.
+ 
+  MPI_IN_PLACE appears to work with this MPI implementation.
+  | Keeping use_mpi_in_place .true. (see manual).
+  Target number of points in a grid batch is not set. Defaulting to  100
+  Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning.
+  Batch size limit is not set. Defaulting to    200
+  By default, will store active basis functions for each batch.
+  If in need of memory, prune_basis_once .false. can be used to disable this option.
+  communication_type for Hartree potential was not specified.
+  Defaulting to calc_hartree .
+  Pulay mixer: Number of initial linear mixing iterations not set.
+  Defaulting to    0 iterations.
+  Work space size for distributed Hartree potential not set.
+  Defaulting to   0.200000E+03 MB.
+  Algorithm-dependent basis array size parameters:
+  | n_max_pulay                         :       10
+  Presetting      1001 iterations before the initial mixing cycle
+  is restarted anyway using the sc_init_iter criterion / keyword.
+  Presetting a factor      1.000 between actual scf density residual
+  and density convergence criterion sc_accuracy_rho below which sc_init_iter
+  takes no effect.
+  Geometry relaxation not requested: no relaxation will be performed.
+  Handling of forces: Unphysical translation and rotation will be removed from forces.
+  No accuracy limit for integral partition fn. given. Defaulting to  0.1000E-14.
+  No threshold value for u(r) in integrations given. Defaulting to  0.1000E-05.
+  No accuracy for occupation numbers given. Defaulting to  0.1000E-12.
+  No threshold value for occupation numbers given. Defaulting to  0.0000E+00.
+  No accuracy for fermi level given. Defaulting to  0.1000E-19.
+  Maximum # of iterations to find E_F not set. Defaulting to  200.
+  Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'.
+  Calling BLACS routine to test compilation state
+  Since ScaLAPACK support is enabled, defaulting to ELPA (via ELSI).
+  Will not use alltoall communication since running on < 1024 CPUs.
+  Threshold for basis singularities not set.
+  Default threshold for basis singularities:  0.1000E-04
+  partition_type (choice of integration weights) for integrals was not specified.
+  | Using a version of the partition function of Stratmann and coworkers ('stratmann_sparse').
+  | At each grid point, the set of atoms used to build the partition table is smoothly restricted to
+  | only those atoms whose free-atom density would be non-zero at that grid point.
+  Partitioning for Hartree potential was not defined. Using partition_type for integrals.
+  | Adjusted default value of keyword multip_moments_threshold to:       0.10000000E-11
+  | This value may affect high angular momentum components of the Hartree potential in periodic systems.
+  Angular momentum expansion for Kerker preconditioner not set explicitly.
+  | Using default value of   0
+  No explicit requirement for turning off preconditioner.
+  | By default, it will be turned off when the charge convergence reaches
+  | sc_accuracy_rho  =   0.100000E-03
+  | sc_accuracy_eev  =   0.100000E-02
+  | sc_accuracy_etot =   0.100000E-04
+  No special mixing parameter while Kerker preconditioner is on.
+  Using default: charge_mix_param =     0.2000.
+  No q(lm)/r^(l+1) cutoff set for long-range Hartree potential.
+  | Using default value of  0.100000E-09 .
+  | Verify using the multipole_threshold keyword.
+  Defaulting to new monopole extrapolation.
+  Density update method: automatic selection selected.
+  Using density matrix based charge density update.
+  Using density matrix based charge density update.
+  Using packed matrix style: index .
+  Defaulting to use time-reversal symmetry for k-point grid.
+------------------------------------------------------------
+
+
+------------------------------------------------------------
+          Reading geometry description geometry.in.
+------------------------------------------------------------
+  Input structure read successfully.
+  The structure contains       80 atoms,  and a total of        320.000 electrons.
+
+  Input geometry read from MD restart information.
+  Structure-dependent array size parameters: 
+  | Maximum number of distinct radial functions  :       21
+  | Maximum number of basis functions            :      796
+  | Number of Kohn-Sham states (occupied + empty):      360
+------------------------------------------------------------
+  Attempting to restart MD using MD restart file: aims_MD_restart.dat
+  Successfully read all MD restart data from file aims_MD_restart.dat
+  Input geometry:
+  | Unit cell: 
+  |         7.080000         0.000000         0.000000
+  |         0.000000         9.340000         0.000000
+  |         5.530000         0.000000        11.600000
+  | Atomic structure: 
+  |       Atom                x [A]            y [A]            z [A]
+  |    1: Species C         -4.317062        -4.068091        -1.970626
+  |    2: Species H          1.800695        -3.801898        -1.402333
+  |    3: Species H         -3.643721        -4.560880        -1.255159
+  |    4: Species H         -3.800885        -3.214419        -2.368424
+  |    5: Species C         -4.559793         4.372434        -3.182884
+  |    6: Species O          1.367593         4.097880        -3.599571
+  |    7: Species N         -3.470390         3.816749        -3.814974
+  |    8: Species H         -2.553981         3.923269        -3.406301
+  |    9: Species C         -3.525087         2.934531        -4.907174
+  |   10: Species C         -4.673634         2.878533        -5.737977
+  |   11: Species H         -5.516162         3.450236        -5.431137
+  |   12: Species C          0.845108         2.148672         4.688119
+  |   13: Species H         -0.093501         2.074616         4.186391
+  |   14: Species C         -2.393157         2.265618        -5.337470
+  |   15: Species H         -1.437162         2.301986        -4.838842
+  |   16: Species C          3.119698         1.462358         5.155229
+  |   17: Species H          3.986436         0.890890         4.907271
+  |   18: Species C          1.988924         1.420112         4.281145
+  |   19: Species O          1.934017         0.503867         3.261336
+  |   20: Species H          2.786223         0.028904         3.027180
+  |   21: Species C          0.760842         0.324935        -4.129343
+  |   22: Species H          0.766189        -0.541377        -4.788824
+  |   23: Species H         -5.731438         1.086829        -4.695123
+  |   24: Species H         -0.322581         0.624103        -4.021933
+  |   25: Species C          1.349044        -0.021761        -2.739193
+  |   26: Species O         -4.516050         0.024258        -2.360871
+  |   27: Species N          0.340397        -0.440549        -1.893325
+  |   28: Species H         -0.580633        -0.408158        -2.341517
+  |   29: Species C          0.290804        -1.296268        -0.763508
+  |   30: Species C         -0.852461        -2.081072        -0.493960
+  |   31: Species H         -1.785436        -1.937924        -1.023188
+  |   32: Species C         -0.802005        -2.978480         0.574015
+  |   33: Species H         -1.619305        -3.631625         0.786343
+  |   34: Species C          1.463171        -1.528394         0.011692
+  |   35: Species H          2.367891        -0.964905        -0.162887
+  |   36: Species C          1.528510        -2.424313         1.057649
+  |   37: Species H          2.373596        -2.505060         1.678119
+  |   38: Species C          0.358305        -3.205479         1.264472
+  |   39: Species O          0.489693        -4.153178         2.218435
+  |   40: Species H         -0.398573        -4.340000         2.542955
+  |   41: Species C          3.807734         3.828610         2.220321
+  |   42: Species H         -2.688426         4.104435         1.323635
+  |   43: Species H          4.220907         2.816009         2.517295
+  |   44: Species H          2.763721         3.706376         2.016831
+  |   45: Species C          4.085452        -4.556777         3.350560
+  |   46: Species O         -1.809288        -4.153813         3.539813
+  |   47: Species N          2.993429        -4.214653         4.050450
+  |   48: Species H          2.105924        -4.536886         3.732731
+  |   49: Species C          3.061742        -3.286162         5.162018
+  |   50: Species C          2.184619        -2.162944         5.225983
+  |   51: Species H          1.595510        -2.049019         4.239150
+  |   52: Species C         -3.249713        -1.269828        -5.313528
+  |   53: Species H         -3.961396        -0.411750        -5.185531
+  |   54: Species C         -1.622469        -3.459048        -5.311632
+  |   55: Species H         -0.934178        -4.310667        -5.308168
+  |   56: Species C         -1.511289        -2.561814        -4.274644
+  |   57: Species H         -0.916945        -2.804019        -3.361828
+  |   58: Species C         -2.332103        -1.430427        -4.190483
+  |   59: Species O         -2.150372        -0.592299        -3.103406
+  |   60: Species H         -3.087549        -0.187004        -3.016288
+  |   61: Species C         -1.437501        -0.980477         4.109738
+  |   62: Species H         -0.344350        -1.048923         4.222858
+  |   63: Species H          5.300978        -2.083529         4.034569
+  |   64: Species H          5.230555        -0.500809         5.013862
+  |   65: Species C         -1.779782        -0.226368         2.821435
+  |   66: Species O          4.163098        -0.164655         2.299618
+  |   67: Species N         -0.737278         0.411838         2.161592
+  |   68: Species H          0.216368         0.294571         2.445425
+  |   69: Species C         -0.842793         1.235645         0.981007
+  |   70: Species C          0.307557         1.926060         0.591979
+  |   71: Species H          1.215300         1.709676         1.098435
+  |   72: Species C          0.300725         2.810662        -0.454486
+  |   73: Species H          1.296104         3.296689        -0.648301
+  |   74: Species C         -1.981130         1.510047         0.251544
+  |   75: Species H         -2.864799         0.901534         0.478327
+  |   76: Species C         -2.022769         2.309704        -0.956058
+  |   77: Species H         -2.886904         2.492222        -1.566890
+  |   78: Species C         -0.864879         3.028816        -1.296470
+  |   79: Species O         -0.923089         3.883521        -2.361180
+  |   80: Species H          0.021800         3.824219        -2.805710
+
+------------------------------------------------------------
+          Preparing all fixed parts of the calculation.
+------------------------------------------------------------
+  Determining machine precision:
+    2.225073858507201E-308
+  Setting up grids for atomic and cluster calculations.
+
+  Creating wave function, potential, and density for free atoms.
+
+  Species: H
+
+  List of occupied orbitals and eigenvalues:
+    n    l              occ      energy [Ha]    energy [eV]
+    1    0           1.0000        -0.237589        -6.4651
+
+
+  Species: C
+
+  List of occupied orbitals and eigenvalues:
+    n    l              occ      energy [Ha]    energy [eV]
+    1    0           2.0000       -10.038835      -273.1706
+    2    0           2.0000        -0.502696       -13.6791
+    2    1           2.0000        -0.191971        -5.2238
+
+
+  Species: O
+
+  List of occupied orbitals and eigenvalues:
+    n    l              occ      energy [Ha]    energy [eV]
+    1    0           2.0000       -18.898188      -514.2459
+    2    0           2.0000        -0.878505       -23.9053
+    2    1           4.0000        -0.331779        -9.0282
+
+
+  Species: N
+
+  List of occupied orbitals and eigenvalues:
+    n    l              occ      energy [Ha]    energy [eV]
+    1    0           2.0000       -14.128000      -384.4424
+    2    0           2.0000        -0.681077       -18.5330
+    2    1           3.0000        -0.259788        -7.0692
+
+  Creating fixed part of basis set: Ionic, confined, hydrogenic.
+ 
+  H                    hydrogenic:
+ 
+  List of hydrogenic basis orbitals: 
+    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
+    2    0         2.100000       -14.9728           0.193243           1.317208           4.583499
+    2    1         3.500000       -41.6669           0.602369           0.602369           3.723403
+ 
+ 
+  C                    hydrogenic:
+ 
+  List of hydrogenic basis orbitals: 
+    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
+    2    1         1.700000        -9.7616           1.230570           1.230570           4.607917
+    3    2         6.000000       -54.4224           0.792453           0.792453           3.883070
+    2    0         4.900000       -81.6679           0.082559           0.562749           3.078220
+ 
+ 
+  O                    hydrogenic:
+ 
+  List of hydrogenic basis orbitals: 
+    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
+    2    1         1.800000       -10.9749           1.164242           1.164242           4.578029
+    3    2         7.600000       -87.3180           0.624125           0.624125           3.251020
+    3    0         6.400000       -61.9207           0.061167           1.081902           4.001998
+ 
+ 
+  N                    hydrogenic:
+ 
+  List of hydrogenic basis orbitals: 
+    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
+    2    1         1.800000       -10.9749           1.177451           1.177451           4.573712
+    3    2         6.800000       -69.9026           0.704619           0.704619           3.538137
+    3    0         5.800000       -50.8545           0.067388           1.191934           4.250239
+ 
+
+  Adding cutoff potential to free-atom effective potential.
+  Creating atomic-like basis functions for current effective potential.
+
+  Species H                   :
+
+  List of atomic basis orbitals and eigenvalues:
+    n    l      energy [Ha]    energy [eV]    outer radius [A]
+    1    0        -0.237589        -6.4651       4.527807
+
+
+  Species C                   :
+
+  List of atomic basis orbitals and eigenvalues:
+    n    l      energy [Ha]    energy [eV]    outer radius [A]
+    1    0       -10.038835      -273.1706       1.934409
+    2    0        -0.502696       -13.6791       4.496620
+    2    1        -0.191971        -5.2238       4.551928
+
+
+  Species O                   :
+
+  List of atomic basis orbitals and eigenvalues:
+    n    l      energy [Ha]    energy [eV]    outer radius [A]
+    1    0       -18.898188      -514.2459       1.415765
+    2    0        -0.878505       -23.9053       4.413171
+    2    1        -0.331779        -9.0282       4.522403
+
+
+  Species N                   :
+
+  List of atomic basis orbitals and eigenvalues:
+    n    l      energy [Ha]    energy [eV]    outer radius [A]
+    1    0       -14.128000      -384.4424       1.637919
+    2    0        -0.681077       -18.5330       4.463241
+    2    1        -0.259788        -7.0692       4.518138
+
+  Assembling full basis from fixed parts.
+  | Species H :   atomic orbital   1 s accepted.
+  | Species H :    hydro orbital   2 s accepted.
+  | Species H :    hydro orbital   2 p accepted.
+  | Species C :   atomic orbital   1 s accepted.
+  | Species C :    hydro orbital   2 s accepted.
+  | Species C :   atomic orbital   2 s accepted.
+  | Species C :   atomic orbital   2 p accepted.
+  | Species C :    hydro orbital   2 p accepted.
+  | Species C :    hydro orbital   3 d accepted.
+  | Species O :   atomic orbital   1 s accepted.
+  | Species O :    hydro orbital   3 s accepted.
+  | Species O :   atomic orbital   2 s accepted.
+  | Species O :   atomic orbital   2 p accepted.
+  | Species O :    hydro orbital   2 p accepted.
+  | Species O :    hydro orbital   3 d accepted.
+  | Species N :   atomic orbital   1 s accepted.
+  | Species N :    hydro orbital   3 s accepted.
+  | Species N :   atomic orbital   2 s accepted.
+  | Species N :   atomic orbital   2 p accepted.
+  | Species N :    hydro orbital   2 p accepted.
+  | Species N :    hydro orbital   3 d accepted.
+ 
+  Basis size parameters after reduction:
+  | Total number of radial functions:       21
+  | Total number of basis functions :      796
+ 
+  Per-task memory consumption for arrays in subroutine allocate_ext:
+  |           5.270216MB.
+  Testing on-site integration grid accuracy.
+  |  Species  Function  <phi|h_atom|phi> (log., in eV)  <phi|h_atom|phi> (rad., in eV)
+           1        1                 -6.4663192853                 -6.4651273558
+           1        2                 13.7111246313                 13.7170609718
+           1        3                 25.2673269279                 25.2674696378
+           2        4               -273.1705927641               -273.1705631568
+           2        5                -10.7109323383                -10.7107120029
+           2        6                 17.4381822266                 17.4352413244
+           2        7                 -5.2255326521                 -5.2270484734
+           2        8                  8.6835629259                  8.6603288385
+           2        9                 27.4952418996                 27.4953360207
+           3       10               -514.2458688638               -514.2457643834
+           3       11                 15.1795651126                 15.1795290741
+           3       12                -21.5359799773                -21.5360846185
+           3       13                 -9.0283069236                 -9.0284644067
+           3       14                  8.3027758563                  8.2834874195
+           3       15                 45.8339351984                 45.8338762260
+           4       16               -384.4424306495               -384.4423701208
+           4       17                 12.5842251816                 12.5842222903
+           4       18                -15.7264628251                -15.7264433455
+           4       19                 -7.0696854293                 -7.0701769953
+           4       20                  8.8090390882                  8.7901077752
+           4       21                 35.9586762123                 35.9588528632
+
+  Preparing densities etc. for the partition functions (integrals / Hartree potential).
+
+  Preparations completed.
+  max(cpu_time)          :      0.267 s.
+  Wall clock time (cpu1) :      7.603 s.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency loop: Initialization.
+
+          Date     :  20191115, Time     :  203007.705
+------------------------------------------------------------
+
+  Initializing index lists of integration centers etc. from given atomic structure:
+  Mapping all atomic coordinates to central unit cell.
+
+  Initializing the k-points
+          Using symmetry for reducing the k-points
+  | k-points reduced from:        8 to        8
+  | Number of k-points                             :         8
+  The eigenvectors in the calculations are REAL.
+  | Number of basis functions in the Hamiltonian integrals :      5403
+  | Number of basis functions in a single unit cell        :       796
+  | Number of centers in hartree potential         :      2581
+  | Number of centers in hartree multipole         :      1845
+  | Number of centers in electron density summation:      1433
+  | Number of centers in basis integrals           :      1513
+  | Number of centers in integrals                 :       697
+  | Number of centers in hamiltonian               :      1436
+  | Consuming          5 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :         175
+  | Number of super-cells (after PM_index) [n_cells]             :          42
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049585
+  | Estimated reciprocal-space cutoff momentum G_max:         3.15033928 bohr^-1 .
+  | Reciprocal lattice points for long-range Hartree potential:    2706
+  Using simple linear distribution as default method for k-point parallelism.
+  * Using 480 tasks for Scalapack Eigenvalue solver.
+  Detailed listing of tasks and assigned k-points:
+   Task     0 k-point     1 on cn9956
+   Task     1 k-point     1 on cn9956
+   Task     2 k-point     1 on cn9956
+   Task     3 k-point     1 on cn9956
+   Task     4 k-point     1 on cn9956
+   Task     5 k-point     1 on cn9956
+   Task     6 k-point     1 on cn9956
+   Task     7 k-point     1 on cn9956
+   Task     8 k-point     1 on cn9956
+   Task     9 k-point     1 on cn9956
+   Task    10 k-point     1 on cn9956
+   Task    11 k-point     1 on cn9956
+   Task    12 k-point     1 on cn9956
+   Task    13 k-point     1 on cn9956
+   Task    14 k-point     1 on cn9956
+   Task    15 k-point     1 on cn9956
+   Task    16 k-point     1 on cn9956
+   Task    17 k-point     1 on cn9956
+   Task    18 k-point     1 on cn9956
+   Task    19 k-point     1 on cn9956
+   Task    20 k-point     1 on cn9956
+   Task    21 k-point     1 on cn9956
+   Task    22 k-point     1 on cn9956
+   Task    23 k-point     1 on cn9956
+   Task    24 k-point     1 on cn9957
+   Task    25 k-point     1 on cn9957
+   Task    26 k-point     1 on cn9957
+   Task    27 k-point     1 on cn9957
+   Task    28 k-point     1 on cn9957
+   Task    29 k-point     1 on cn9957
+   Task    30 k-point     1 on cn9957
+   Task    31 k-point     1 on cn9957
+   Task    32 k-point     1 on cn9957
+   Task    33 k-point     1 on cn9957
+   Task    34 k-point     1 on cn9957
+   Task    35 k-point     1 on cn9957
+   Task    36 k-point     1 on cn9957
+   Task    37 k-point     1 on cn9957
+   Task    38 k-point     1 on cn9957
+   Task    39 k-point     1 on cn9957
+   Task    40 k-point     1 on cn9957
+   Task    41 k-point     1 on cn9957
+   Task    42 k-point     1 on cn9957
+   Task    43 k-point     1 on cn9957
+   Task    44 k-point     1 on cn9957
+   Task    45 k-point     1 on cn9957
+   Task    46 k-point     1 on cn9957
+   Task    47 k-point     1 on cn9957
+   Task    48 k-point     1 on cn9958
+   Task    49 k-point     1 on cn9958
+   Task    50 k-point     1 on cn9958
+   Task    51 k-point     1 on cn9958
+   Task    52 k-point     1 on cn9958
+   Task    53 k-point     1 on cn9958
+   Task    54 k-point     1 on cn9958
+   Task    55 k-point     1 on cn9958
+   Task    56 k-point     1 on cn9958
+   Task    57 k-point     1 on cn9958
+   Task    58 k-point     1 on cn9958
+   Task    59 k-point     1 on cn9958
+   Task    60 k-point     2 on cn9958
+   Task    61 k-point     2 on cn9958
+   Task    62 k-point     2 on cn9958
+   Task    63 k-point     2 on cn9958
+   Task    64 k-point     2 on cn9958
+   Task    65 k-point     2 on cn9958
+   Task    66 k-point     2 on cn9958
+   Task    67 k-point     2 on cn9958
+   Task    68 k-point     2 on cn9958
+   Task    69 k-point     2 on cn9958
+   Task    70 k-point     2 on cn9958
+   Task    71 k-point     2 on cn9958
+   Task    72 k-point     2 on cn9959
+   Task    73 k-point     2 on cn9959
+   Task    74 k-point     2 on cn9959
+   Task    75 k-point     2 on cn9959
+   Task    76 k-point     2 on cn9959
+   Task    77 k-point     2 on cn9959
+   Task    78 k-point     2 on cn9959
+   Task    79 k-point     2 on cn9959
+   Task    80 k-point     2 on cn9959
+   Task    81 k-point     2 on cn9959
+   Task    82 k-point     2 on cn9959
+   Task    83 k-point     2 on cn9959
+   Task    84 k-point     2 on cn9959
+   Task    85 k-point     2 on cn9959
+   Task    86 k-point     2 on cn9959
+   Task    87 k-point     2 on cn9959
+   Task    88 k-point     2 on cn9959
+   Task    89 k-point     2 on cn9959
+   Task    90 k-point     2 on cn9959
+   Task    91 k-point     2 on cn9959
+   Task    92 k-point     2 on cn9959
+   Task    93 k-point     2 on cn9959
+   Task    94 k-point     2 on cn9959
+   Task    95 k-point     2 on cn9959
+   Task    96 k-point     2 on cn9960
+   Task    97 k-point     2 on cn9960
+   Task    98 k-point     2 on cn9960
+   Task    99 k-point     2 on cn9960
+   Task   100 k-point     2 on cn9960
+   Task   101 k-point     2 on cn9960
+   Task   102 k-point     2 on cn9960
+   Task   103 k-point     2 on cn9960
+   Task   104 k-point     2 on cn9960
+   Task   105 k-point     2 on cn9960
+   Task   106 k-point     2 on cn9960
+   Task   107 k-point     2 on cn9960
+   Task   108 k-point     2 on cn9960
+   Task   109 k-point     2 on cn9960
+   Task   110 k-point     2 on cn9960
+   Task   111 k-point     2 on cn9960
+   Task   112 k-point     2 on cn9960
+   Task   113 k-point     2 on cn9960
+   Task   114 k-point     2 on cn9960
+   Task   115 k-point     2 on cn9960
+   Task   116 k-point     2 on cn9960
+   Task   117 k-point     2 on cn9960
+   Task   118 k-point     2 on cn9960
+   Task   119 k-point     2 on cn9960
+   Task   120 k-point     3 on cn9961
+   Task   121 k-point     3 on cn9961
+   Task   122 k-point     3 on cn9961
+   Task   123 k-point     3 on cn9961
+   Task   124 k-point     3 on cn9961
+   Task   125 k-point     3 on cn9961
+   Task   126 k-point     3 on cn9961
+   Task   127 k-point     3 on cn9961
+   Task   128 k-point     3 on cn9961
+   Task   129 k-point     3 on cn9961
+   Task   130 k-point     3 on cn9961
+   Task   131 k-point     3 on cn9961
+   Task   132 k-point     3 on cn9961
+   Task   133 k-point     3 on cn9961
+   Task   134 k-point     3 on cn9961
+   Task   135 k-point     3 on cn9961
+   Task   136 k-point     3 on cn9961
+   Task   137 k-point     3 on cn9961
+   Task   138 k-point     3 on cn9961
+   Task   139 k-point     3 on cn9961
+   Task   140 k-point     3 on cn9961
+   Task   141 k-point     3 on cn9961
+   Task   142 k-point     3 on cn9961
+   Task   143 k-point     3 on cn9961
+   Task   144 k-point     3 on cn9962
+   Task   145 k-point     3 on cn9962
+   Task   146 k-point     3 on cn9962
+   Task   147 k-point     3 on cn9962
+   Task   148 k-point     3 on cn9962
+   Task   149 k-point     3 on cn9962
+   Task   150 k-point     3 on cn9962
+   Task   151 k-point     3 on cn9962
+   Task   152 k-point     3 on cn9962
+   Task   153 k-point     3 on cn9962
+   Task   154 k-point     3 on cn9962
+   Task   155 k-point     3 on cn9962
+   Task   156 k-point     3 on cn9962
+   Task   157 k-point     3 on cn9962
+   Task   158 k-point     3 on cn9962
+   Task   159 k-point     3 on cn9962
+   Task   160 k-point     3 on cn9962
+   Task   161 k-point     3 on cn9962
+   Task   162 k-point     3 on cn9962
+   Task   163 k-point     3 on cn9962
+   Task   164 k-point     3 on cn9962
+   Task   165 k-point     3 on cn9962
+   Task   166 k-point     3 on cn9962
+   Task   167 k-point     3 on cn9962
+   Task   168 k-point     3 on cn9963
+   Task   169 k-point     3 on cn9963
+   Task   170 k-point     3 on cn9963
+   Task   171 k-point     3 on cn9963
+   Task   172 k-point     3 on cn9963
+   Task   173 k-point     3 on cn9963
+   Task   174 k-point     3 on cn9963
+   Task   175 k-point     3 on cn9963
+   Task   176 k-point     3 on cn9963
+   Task   177 k-point     3 on cn9963
+   Task   178 k-point     3 on cn9963
+   Task   179 k-point     3 on cn9963
+   Task   180 k-point     4 on cn9963
+   Task   181 k-point     4 on cn9963
+   Task   182 k-point     4 on cn9963
+   Task   183 k-point     4 on cn9963
+   Task   184 k-point     4 on cn9963
+   Task   185 k-point     4 on cn9963
+   Task   186 k-point     4 on cn9963
+   Task   187 k-point     4 on cn9963
+   Task   188 k-point     4 on cn9963
+   Task   189 k-point     4 on cn9963
+   Task   190 k-point     4 on cn9963
+   Task   191 k-point     4 on cn9963
+   Task   192 k-point     4 on cn9964
+   Task   193 k-point     4 on cn9964
+   Task   194 k-point     4 on cn9964
+   Task   195 k-point     4 on cn9964
+   Task   196 k-point     4 on cn9964
+   Task   197 k-point     4 on cn9964
+   Task   198 k-point     4 on cn9964
+   Task   199 k-point     4 on cn9964
+   Task   200 k-point     4 on cn9964
+   Task   201 k-point     4 on cn9964
+   Task   202 k-point     4 on cn9964
+   Task   203 k-point     4 on cn9964
+   Task   204 k-point     4 on cn9964
+   Task   205 k-point     4 on cn9964
+   Task   206 k-point     4 on cn9964
+   Task   207 k-point     4 on cn9964
+   Task   208 k-point     4 on cn9964
+   Task   209 k-point     4 on cn9964
+   Task   210 k-point     4 on cn9964
+   Task   211 k-point     4 on cn9964
+   Task   212 k-point     4 on cn9964
+   Task   213 k-point     4 on cn9964
+   Task   214 k-point     4 on cn9964
+   Task   215 k-point     4 on cn9964
+   Task   216 k-point     4 on cn10582
+   Task   217 k-point     4 on cn10582
+   Task   218 k-point     4 on cn10582
+   Task   219 k-point     4 on cn10582
+   Task   220 k-point     4 on cn10582
+   Task   221 k-point     4 on cn10582
+   Task   222 k-point     4 on cn10582
+   Task   223 k-point     4 on cn10582
+   Task   224 k-point     4 on cn10582
+   Task   225 k-point     4 on cn10582
+   Task   226 k-point     4 on cn10582
+   Task   227 k-point     4 on cn10582
+   Task   228 k-point     4 on cn10582
+   Task   229 k-point     4 on cn10582
+   Task   230 k-point     4 on cn10582
+   Task   231 k-point     4 on cn10582
+   Task   232 k-point     4 on cn10582
+   Task   233 k-point     4 on cn10582
+   Task   234 k-point     4 on cn10582
+   Task   235 k-point     4 on cn10582
+   Task   236 k-point     4 on cn10582
+   Task   237 k-point     4 on cn10582
+   Task   238 k-point     4 on cn10582
+   Task   239 k-point     4 on cn10582
+   Task   240 k-point     5 on cn10583
+   Task   241 k-point     5 on cn10583
+   Task   242 k-point     5 on cn10583
+   Task   243 k-point     5 on cn10583
+   Task   244 k-point     5 on cn10583
+   Task   245 k-point     5 on cn10583
+   Task   246 k-point     5 on cn10583
+   Task   247 k-point     5 on cn10583
+   Task   248 k-point     5 on cn10583
+   Task   249 k-point     5 on cn10583
+   Task   250 k-point     5 on cn10583
+   Task   251 k-point     5 on cn10583
+   Task   252 k-point     5 on cn10583
+   Task   253 k-point     5 on cn10583
+   Task   254 k-point     5 on cn10583
+   Task   255 k-point     5 on cn10583
+   Task   256 k-point     5 on cn10583
+   Task   257 k-point     5 on cn10583
+   Task   258 k-point     5 on cn10583
+   Task   259 k-point     5 on cn10583
+   Task   260 k-point     5 on cn10583
+   Task   261 k-point     5 on cn10583
+   Task   262 k-point     5 on cn10583
+   Task   263 k-point     5 on cn10583
+   Task   264 k-point     5 on cn10584
+   Task   265 k-point     5 on cn10584
+   Task   266 k-point     5 on cn10584
+   Task   267 k-point     5 on cn10584
+   Task   268 k-point     5 on cn10584
+   Task   269 k-point     5 on cn10584
+   Task   270 k-point     5 on cn10584
+   Task   271 k-point     5 on cn10584
+   Task   272 k-point     5 on cn10584
+   Task   273 k-point     5 on cn10584
+   Task   274 k-point     5 on cn10584
+   Task   275 k-point     5 on cn10584
+   Task   276 k-point     5 on cn10584
+   Task   277 k-point     5 on cn10584
+   Task   278 k-point     5 on cn10584
+   Task   279 k-point     5 on cn10584
+   Task   280 k-point     5 on cn10584
+   Task   281 k-point     5 on cn10584
+   Task   282 k-point     5 on cn10584
+   Task   283 k-point     5 on cn10584
+   Task   284 k-point     5 on cn10584
+   Task   285 k-point     5 on cn10584
+   Task   286 k-point     5 on cn10584
+   Task   287 k-point     5 on cn10584
+   Task   288 k-point     5 on cn10585
+   Task   289 k-point     5 on cn10585
+   Task   290 k-point     5 on cn10585
+   Task   291 k-point     5 on cn10585
+   Task   292 k-point     5 on cn10585
+   Task   293 k-point     5 on cn10585
+   Task   294 k-point     5 on cn10585
+   Task   295 k-point     5 on cn10585
+   Task   296 k-point     5 on cn10585
+   Task   297 k-point     5 on cn10585
+   Task   298 k-point     5 on cn10585
+   Task   299 k-point     5 on cn10585
+   Task   300 k-point     6 on cn10585
+   Task   301 k-point     6 on cn10585
+   Task   302 k-point     6 on cn10585
+   Task   303 k-point     6 on cn10585
+   Task   304 k-point     6 on cn10585
+   Task   305 k-point     6 on cn10585
+   Task   306 k-point     6 on cn10585
+   Task   307 k-point     6 on cn10585
+   Task   308 k-point     6 on cn10585
+   Task   309 k-point     6 on cn10585
+   Task   310 k-point     6 on cn10585
+   Task   311 k-point     6 on cn10585
+   Task   312 k-point     6 on cn10586
+   Task   313 k-point     6 on cn10586
+   Task   314 k-point     6 on cn10586
+   Task   315 k-point     6 on cn10586
+   Task   316 k-point     6 on cn10586
+   Task   317 k-point     6 on cn10586
+   Task   318 k-point     6 on cn10586
+   Task   319 k-point     6 on cn10586
+   Task   320 k-point     6 on cn10586
+   Task   321 k-point     6 on cn10586
+   Task   322 k-point     6 on cn10586
+   Task   323 k-point     6 on cn10586
+   Task   324 k-point     6 on cn10586
+   Task   325 k-point     6 on cn10586
+   Task   326 k-point     6 on cn10586
+   Task   327 k-point     6 on cn10586
+   Task   328 k-point     6 on cn10586
+   Task   329 k-point     6 on cn10586
+   Task   330 k-point     6 on cn10586
+   Task   331 k-point     6 on cn10586
+   Task   332 k-point     6 on cn10586
+   Task   333 k-point     6 on cn10586
+   Task   334 k-point     6 on cn10586
+   Task   335 k-point     6 on cn10586
+   Task   336 k-point     6 on cn10587
+   Task   337 k-point     6 on cn10587
+   Task   338 k-point     6 on cn10587
+   Task   339 k-point     6 on cn10587
+   Task   340 k-point     6 on cn10587
+   Task   341 k-point     6 on cn10587
+   Task   342 k-point     6 on cn10587
+   Task   343 k-point     6 on cn10587
+   Task   344 k-point     6 on cn10587
+   Task   345 k-point     6 on cn10587
+   Task   346 k-point     6 on cn10587
+   Task   347 k-point     6 on cn10587
+   Task   348 k-point     6 on cn10587
+   Task   349 k-point     6 on cn10587
+   Task   350 k-point     6 on cn10587
+   Task   351 k-point     6 on cn10587
+   Task   352 k-point     6 on cn10587
+   Task   353 k-point     6 on cn10587
+   Task   354 k-point     6 on cn10587
+   Task   355 k-point     6 on cn10587
+   Task   356 k-point     6 on cn10587
+   Task   357 k-point     6 on cn10587
+   Task   358 k-point     6 on cn10587
+   Task   359 k-point     6 on cn10587
+   Task   360 k-point     7 on cn10588
+   Task   361 k-point     7 on cn10588
+   Task   362 k-point     7 on cn10588
+   Task   363 k-point     7 on cn10588
+   Task   364 k-point     7 on cn10588
+   Task   365 k-point     7 on cn10588
+   Task   366 k-point     7 on cn10588
+   Task   367 k-point     7 on cn10588
+   Task   368 k-point     7 on cn10588
+   Task   369 k-point     7 on cn10588
+   Task   370 k-point     7 on cn10588
+   Task   371 k-point     7 on cn10588
+   Task   372 k-point     7 on cn10588
+   Task   373 k-point     7 on cn10588
+   Task   374 k-point     7 on cn10588
+   Task   375 k-point     7 on cn10588
+   Task   376 k-point     7 on cn10588
+   Task   377 k-point     7 on cn10588
+   Task   378 k-point     7 on cn10588
+   Task   379 k-point     7 on cn10588
+   Task   380 k-point     7 on cn10588
+   Task   381 k-point     7 on cn10588
+   Task   382 k-point     7 on cn10588
+   Task   383 k-point     7 on cn10588
+   Task   384 k-point     7 on cn10589
+   Task   385 k-point     7 on cn10589
+   Task   386 k-point     7 on cn10589
+   Task   387 k-point     7 on cn10589
+   Task   388 k-point     7 on cn10589
+   Task   389 k-point     7 on cn10589
+   Task   390 k-point     7 on cn10589
+   Task   391 k-point     7 on cn10589
+   Task   392 k-point     7 on cn10589
+   Task   393 k-point     7 on cn10589
+   Task   394 k-point     7 on cn10589
+   Task   395 k-point     7 on cn10589
+   Task   396 k-point     7 on cn10589
+   Task   397 k-point     7 on cn10589
+   Task   398 k-point     7 on cn10589
+   Task   399 k-point     7 on cn10589
+   Task   400 k-point     7 on cn10589
+   Task   401 k-point     7 on cn10589
+   Task   402 k-point     7 on cn10589
+   Task   403 k-point     7 on cn10589
+   Task   404 k-point     7 on cn10589
+   Task   405 k-point     7 on cn10589
+   Task   406 k-point     7 on cn10589
+   Task   407 k-point     7 on cn10589
+   Task   408 k-point     7 on cn10590
+   Task   409 k-point     7 on cn10590
+   Task   410 k-point     7 on cn10590
+   Task   411 k-point     7 on cn10590
+   Task   412 k-point     7 on cn10590
+   Task   413 k-point     7 on cn10590
+   Task   414 k-point     7 on cn10590
+   Task   415 k-point     7 on cn10590
+   Task   416 k-point     7 on cn10590
+   Task   417 k-point     7 on cn10590
+   Task   418 k-point     7 on cn10590
+   Task   419 k-point     7 on cn10590
+   Task   420 k-point     8 on cn10590
+   Task   421 k-point     8 on cn10590
+   Task   422 k-point     8 on cn10590
+   Task   423 k-point     8 on cn10590
+   Task   424 k-point     8 on cn10590
+   Task   425 k-point     8 on cn10590
+   Task   426 k-point     8 on cn10590
+   Task   427 k-point     8 on cn10590
+   Task   428 k-point     8 on cn10590
+   Task   429 k-point     8 on cn10590
+   Task   430 k-point     8 on cn10590
+   Task   431 k-point     8 on cn10590
+   Task   432 k-point     8 on cn10591
+   Task   433 k-point     8 on cn10591
+   Task   434 k-point     8 on cn10591
+   Task   435 k-point     8 on cn10591
+   Task   436 k-point     8 on cn10591
+   Task   437 k-point     8 on cn10591
+   Task   438 k-point     8 on cn10591
+   Task   439 k-point     8 on cn10591
+   Task   440 k-point     8 on cn10591
+   Task   441 k-point     8 on cn10591
+   Task   442 k-point     8 on cn10591
+   Task   443 k-point     8 on cn10591
+   Task   444 k-point     8 on cn10591
+   Task   445 k-point     8 on cn10591
+   Task   446 k-point     8 on cn10591
+   Task   447 k-point     8 on cn10591
+   Task   448 k-point     8 on cn10591
+   Task   449 k-point     8 on cn10591
+   Task   450 k-point     8 on cn10591
+   Task   451 k-point     8 on cn10591
+   Task   452 k-point     8 on cn10591
+   Task   453 k-point     8 on cn10591
+   Task   454 k-point     8 on cn10591
+   Task   455 k-point     8 on cn10591
+   Task   456 k-point     8 on cn10592
+   Task   457 k-point     8 on cn10592
+   Task   458 k-point     8 on cn10592
+   Task   459 k-point     8 on cn10592
+   Task   460 k-point     8 on cn10592
+   Task   461 k-point     8 on cn10592
+   Task   462 k-point     8 on cn10592
+   Task   463 k-point     8 on cn10592
+   Task   464 k-point     8 on cn10592
+   Task   465 k-point     8 on cn10592
+   Task   466 k-point     8 on cn10592
+   Task   467 k-point     8 on cn10592
+   Task   468 k-point     8 on cn10592
+   Task   469 k-point     8 on cn10592
+   Task   470 k-point     8 on cn10592
+   Task   471 k-point     8 on cn10592
+   Task   472 k-point     8 on cn10592
+   Task   473 k-point     8 on cn10592
+   Task   474 k-point     8 on cn10592
+   Task   475 k-point     8 on cn10592
+   Task   476 k-point     8 on cn10592
+   Task   477 k-point     8 on cn10592
+   Task   478 k-point     8 on cn10592
+   Task   479 k-point     8 on cn10592
+  K-point:     1 Tasks:    60 split into     10 X      6 BLACS grid
+  Calculating block size based on n_basis =          796 max_nprow =           10 max_npcol =            6
+  ScaLAPACK block size set to:           16
+  Allocating        0.088 MB for ovlp
+  Allocating        0.088 MB for ham
+  Allocating        0.088 MB for eigenvec
+  Required Scalapack workspace - INTEGER:            1 REAL:             1
+  Initialize wf_extra
+  Partitioning the integration grid into batches with parallel hashing+maxmin method.
+  | Number of batches:     5493
+  | Maximal batch size:     136
+  | Minimal batch size:       5
+  | Average batch size:      78.577
+  | Standard deviation of batch sizes:      15.795
+
+  Integration load balanced across   480 MPI tasks.
+  Work distribution over tasks is as follows:
+  Task     0 has        869 integration points.
+  Task     1 has        874 integration points.
+  Task     2 has        902 integration points.
+  Task     3 has        878 integration points.
+  Task     4 has        874 integration points.
+  Task     5 has        898 integration points.
+  Task     6 has        928 integration points.
+  Task     7 has        873 integration points.
+  Task     8 has        880 integration points.
+  Task     9 has        878 integration points.
+  Task    10 has        883 integration points.
+  Task    11 has        927 integration points.
+  Task    12 has        871 integration points.
+  Task    13 has        880 integration points.
+  Task    14 has        924 integration points.
+  Task    15 has        879 integration points.
+  Task    16 has        916 integration points.
+  Task    17 has        876 integration points.
+  Task    18 has        877 integration points.
+  Task    19 has        929 integration points.
+  Task    20 has        903 integration points.
+  Task    21 has        881 integration points.
+  Task    22 has        967 integration points.
+  Task    23 has        884 integration points.
+  Task    24 has        929 integration points.
+  Task    25 has        894 integration points.
+  Task    26 has        869 integration points.
+  Task    27 has        913 integration points.
+  Task    28 has        907 integration points.
+  Task    29 has        880 integration points.
+  Task    30 has        916 integration points.
+  Task    31 has        954 integration points.
+  Task    32 has        883 integration points.
+  Task    33 has        920 integration points.
+  Task    34 has        892 integration points.
+  Task    35 has        922 integration points.
+  Task    36 has        904 integration points.
+  Task    37 has        884 integration points.
+  Task    38 has        927 integration points.
+  Task    39 has        900 integration points.
+  Task    40 has        882 integration points.
+  Task    41 has        915 integration points.
+  Task    42 has        917 integration points.
+  Task    43 has        882 integration points.
+  Task    44 has        900 integration points.
+  Task    45 has        879 integration points.
+  Task    46 has        956 integration points.
+  Task    47 has        926 integration points.
+  Task    48 has        888 integration points.
+  Task    49 has        921 integration points.
+  Task    50 has        895 integration points.
+  Task    51 has        885 integration points.
+  Task    52 has        904 integration points.
+  Task    53 has        885 integration points.
+  Task    54 has        873 integration points.
+  Task    55 has        898 integration points.
+  Task    56 has        923 integration points.
+  Task    57 has        937 integration points.
+  Task    58 has        882 integration points.
+  Task    59 has        878 integration points.
+  Task    60 has        876 integration points.
+  Task    61 has        940 integration points.
+  Task    62 has        902 integration points.
+  Task    63 has        891 integration points.
+  Task    64 has        894 integration points.
+  Task    65 has        928 integration points.
+  Task    66 has        891 integration points.
+  Task    67 has        880 integration points.
+  Task    68 has        872 integration points.
+  Task    69 has        908 integration points.
+  Task    70 has        875 integration points.
+  Task    71 has        871 integration points.
+  Task    72 has        928 integration points.
+  Task    73 has        879 integration points.
+  Task    74 has        901 integration points.
+  Task    75 has        886 integration points.
+  Task    76 has        900 integration points.
+  Task    77 has        871 integration points.
+  Task    78 has        883 integration points.
+  Task    79 has        873 integration points.
+  Task    80 has        893 integration points.
+  Task    81 has        937 integration points.
+  Task    82 has        925 integration points.
+  Task    83 has        913 integration points.
+  Task    84 has        901 integration points.
+  Task    85 has        904 integration points.
+  Task    86 has        899 integration points.
+  Task    87 has        868 integration points.
+  Task    88 has        906 integration points.
+  Task    89 has        903 integration points.
+  Task    90 has        899 integration points.
+  Task    91 has        876 integration points.
+  Task    92 has        868 integration points.
+  Task    93 has        871 integration points.
+  Task    94 has        902 integration points.
+  Task    95 has        863 integration points.
+  Task    96 has        915 integration points.
+  Task    97 has        927 integration points.
+  Task    98 has        959 integration points.
+  Task    99 has        869 integration points.
+  Task   100 has        879 integration points.
+  Task   101 has        880 integration points.
+  Task   102 has        874 integration points.
+  Task   103 has        940 integration points.
+  Task   104 has        877 integration points.
+  Task   105 has        900 integration points.
+  Task   106 has        905 integration points.
+  Task   107 has        935 integration points.
+  Task   108 has        879 integration points.
+  Task   109 has        937 integration points.
+  Task   110 has        893 integration points.
+  Task   111 has        905 integration points.
+  Task   112 has        877 integration points.
+  Task   113 has        920 integration points.
+  Task   114 has        937 integration points.
+  Task   115 has        871 integration points.
+  Task   116 has        939 integration points.
+  Task   117 has        877 integration points.
+  Task   118 has        903 integration points.
+  Task   119 has        901 integration points.
+  Task   120 has        914 integration points.
+  Task   121 has        876 integration points.
+  Task   122 has        882 integration points.
+  Task   123 has        904 integration points.
+  Task   124 has        936 integration points.
+  Task   125 has        880 integration points.
+  Task   126 has        934 integration points.
+  Task   127 has        879 integration points.
+  Task   128 has        922 integration points.
+  Task   129 has        890 integration points.
+  Task   130 has        919 integration points.
+  Task   131 has        929 integration points.
+  Task   132 has        914 integration points.
+  Task   133 has        927 integration points.
+  Task   134 has        875 integration points.
+  Task   135 has        882 integration points.
+  Task   136 has        926 integration points.
+  Task   137 has        933 integration points.
+  Task   138 has        926 integration points.
+  Task   139 has        923 integration points.
+  Task   140 has        920 integration points.
+  Task   141 has        937 integration points.
+  Task   142 has        877 integration points.
+  Task   143 has        878 integration points.
+  Task   144 has        907 integration points.
+  Task   145 has        923 integration points.
+  Task   146 has        881 integration points.
+  Task   147 has        875 integration points.
+  Task   148 has        885 integration points.
+  Task   149 has        882 integration points.
+  Task   150 has        904 integration points.
+  Task   151 has        939 integration points.
+  Task   152 has        929 integration points.
+  Task   153 has        876 integration points.
+  Task   154 has        920 integration points.
+  Task   155 has        936 integration points.
+  Task   156 has        882 integration points.
+  Task   157 has        922 integration points.
+  Task   158 has        879 integration points.
+  Task   159 has        876 integration points.
+  Task   160 has        936 integration points.
+  Task   161 has        910 integration points.
+  Task   162 has        867 integration points.
+  Task   163 has        940 integration points.
+  Task   164 has        932 integration points.
+  Task   165 has        921 integration points.
+  Task   166 has        878 integration points.
+  Task   167 has        935 integration points.
+  Task   168 has        924 integration points.
+  Task   169 has        892 integration points.
+  Task   170 has        911 integration points.
+  Task   171 has        923 integration points.
+  Task   172 has        921 integration points.
+  Task   173 has        898 integration points.
+  Task   174 has        873 integration points.
+  Task   175 has        876 integration points.
+  Task   176 has        877 integration points.
+  Task   177 has        938 integration points.
+  Task   178 has        919 integration points.
+  Task   179 has        880 integration points.
+  Task   180 has        930 integration points.
+  Task   181 has        872 integration points.
+  Task   182 has        876 integration points.
+  Task   183 has        943 integration points.
+  Task   184 has        905 integration points.
+  Task   185 has        902 integration points.
+  Task   186 has        864 integration points.
+  Task   187 has        874 integration points.
+  Task   188 has        875 integration points.
+  Task   189 has        922 integration points.
+  Task   190 has        882 integration points.
+  Task   191 has        938 integration points.
+  Task   192 has        925 integration points.
+  Task   193 has        969 integration points.
+  Task   194 has        921 integration points.
+  Task   195 has        902 integration points.
+  Task   196 has        922 integration points.
+  Task   197 has        881 integration points.
+  Task   198 has        884 integration points.
+  Task   199 has        899 integration points.
+  Task   200 has        923 integration points.
+  Task   201 has        917 integration points.
+  Task   202 has        879 integration points.
+  Task   203 has        895 integration points.
+  Task   204 has        880 integration points.
+  Task   205 has        927 integration points.
+  Task   206 has        902 integration points.
+  Task   207 has        920 integration points.
+  Task   208 has        906 integration points.
+  Task   209 has        885 integration points.
+  Task   210 has        915 integration points.
+  Task   211 has        869 integration points.
+  Task   212 has        900 integration points.
+  Task   213 has        918 integration points.
+  Task   214 has        874 integration points.
+  Task   215 has        957 integration points.
+  Task   216 has        874 integration points.
+  Task   217 has        934 integration points.
+  Task   218 has        871 integration points.
+  Task   219 has        864 integration points.
+  Task   220 has        895 integration points.
+  Task   221 has        907 integration points.
+  Task   222 has        924 integration points.
+  Task   223 has        876 integration points.
+  Task   224 has        899 integration points.
+  Task   225 has        867 integration points.
+  Task   226 has        906 integration points.
+  Task   227 has        887 integration points.
+  Task   228 has        876 integration points.
+  Task   229 has        875 integration points.
+  Task   230 has        880 integration points.
+  Task   231 has        954 integration points.
+  Task   232 has        869 integration points.
+  Task   233 has        901 integration points.
+  Task   234 has        883 integration points.
+  Task   235 has        879 integration points.
+  Task   236 has        913 integration points.
+  Task   237 has        881 integration points.
+  Task   238 has        909 integration points.
+  Task   239 has        867 integration points.
+  Task   240 has        923 integration points.
+  Task   241 has        904 integration points.
+  Task   242 has        872 integration points.
+  Task   243 has        869 integration points.
+  Task   244 has        909 integration points.
+  Task   245 has        879 integration points.
+  Task   246 has        924 integration points.
+  Task   247 has        912 integration points.
+  Task   248 has        877 integration points.
+  Task   249 has        865 integration points.
+  Task   250 has        871 integration points.
+  Task   251 has        915 integration points.
+  Task   252 has        878 integration points.
+  Task   253 has        885 integration points.
+  Task   254 has        864 integration points.
+  Task   255 has        903 integration points.
+  Task   256 has        880 integration points.
+  Task   257 has        880 integration points.
+  Task   258 has        873 integration points.
+  Task   259 has        882 integration points.
+  Task   260 has        870 integration points.
+  Task   261 has        881 integration points.
+  Task   262 has        918 integration points.
+  Task   263 has        873 integration points.
+  Task   264 has        921 integration points.
+  Task   265 has        883 integration points.
+  Task   266 has        908 integration points.
+  Task   267 has        874 integration points.
+  Task   268 has        892 integration points.
+  Task   269 has        912 integration points.
+  Task   270 has        882 integration points.
+  Task   271 has        875 integration points.
+  Task   272 has        927 integration points.
+  Task   273 has        875 integration points.
+  Task   274 has        883 integration points.
+  Task   275 has        928 integration points.
+  Task   276 has        877 integration points.
+  Task   277 has        863 integration points.
+  Task   278 has        903 integration points.
+  Task   279 has        941 integration points.
+  Task   280 has        873 integration points.
+  Task   281 has        934 integration points.
+  Task   282 has        905 integration points.
+  Task   283 has        866 integration points.
+  Task   284 has        912 integration points.
+  Task   285 has        937 integration points.
+  Task   286 has        880 integration points.
+  Task   287 has        917 integration points.
+  Task   288 has        881 integration points.
+  Task   289 has        906 integration points.
+  Task   290 has        924 integration points.
+  Task   291 has        906 integration points.
+  Task   292 has        877 integration points.
+  Task   293 has        891 integration points.
+  Task   294 has        926 integration points.
+  Task   295 has        912 integration points.
+  Task   296 has        900 integration points.
+  Task   297 has        921 integration points.
+  Task   298 has        876 integration points.
+  Task   299 has        926 integration points.
+  Task   300 has        883 integration points.
+  Task   301 has        894 integration points.
+  Task   302 has        876 integration points.
+  Task   303 has        905 integration points.
+  Task   304 has        877 integration points.
+  Task   305 has        871 integration points.
+  Task   306 has        902 integration points.
+  Task   307 has        894 integration points.
+  Task   308 has        876 integration points.
+  Task   309 has        924 integration points.
+  Task   310 has        882 integration points.
+  Task   311 has        870 integration points.
+  Task   312 has        915 integration points.
+  Task   313 has        878 integration points.
+  Task   314 has        879 integration points.
+  Task   315 has        921 integration points.
+  Task   316 has        904 integration points.
+  Task   317 has        875 integration points.
+  Task   318 has        901 integration points.
+  Task   319 has        878 integration points.
+  Task   320 has        876 integration points.
+  Task   321 has        913 integration points.
+  Task   322 has        866 integration points.
+  Task   323 has        914 integration points.
+  Task   324 has        900 integration points.
+  Task   325 has        902 integration points.
+  Task   326 has        877 integration points.
+  Task   327 has        865 integration points.
+  Task   328 has        908 integration points.
+  Task   329 has        937 integration points.
+  Task   330 has        868 integration points.
+  Task   331 has        910 integration points.
+  Task   332 has        883 integration points.
+  Task   333 has        881 integration points.
+  Task   334 has        873 integration points.
+  Task   335 has        930 integration points.
+  Task   336 has        884 integration points.
+  Task   337 has        913 integration points.
+  Task   338 has        922 integration points.
+  Task   339 has        923 integration points.
+  Task   340 has        879 integration points.
+  Task   341 has        880 integration points.
+  Task   342 has        922 integration points.
+  Task   343 has        879 integration points.
+  Task   344 has        925 integration points.
+  Task   345 has        952 integration points.
+  Task   346 has        877 integration points.
+  Task   347 has        883 integration points.
+  Task   348 has        939 integration points.
+  Task   349 has        874 integration points.
+  Task   350 has        916 integration points.
+  Task   351 has        946 integration points.
+  Task   352 has        933 integration points.
+  Task   353 has        940 integration points.
+  Task   354 has        898 integration points.
+  Task   355 has        869 integration points.
+  Task   356 has        876 integration points.
+  Task   357 has        955 integration points.
+  Task   358 has        915 integration points.
+  Task   359 has        879 integration points.
+  Task   360 has        907 integration points.
+  Task   361 has        927 integration points.
+  Task   362 has        901 integration points.
+  Task   363 has        875 integration points.
+  Task   364 has        878 integration points.
+  Task   365 has        890 integration points.
+  Task   366 has        911 integration points.
+  Task   367 has        956 integration points.
+  Task   368 has        891 integration points.
+  Task   369 has        922 integration points.
+  Task   370 has        882 integration points.
+  Task   371 has        903 integration points.
+  Task   372 has        941 integration points.
+  Task   373 has        925 integration points.
+  Task   374 has        936 integration points.
+  Task   375 has        903 integration points.
+  Task   376 has        923 integration points.
+  Task   377 has        917 integration points.
+  Task   378 has        865 integration points.
+  Task   379 has        921 integration points.
+  Task   380 has        930 integration points.
+  Task   381 has        924 integration points.
+  Task   382 has        880 integration points.
+  Task   383 has        899 integration points.
+  Task   384 has        925 integration points.
+  Task   385 has        902 integration points.
+  Task   386 has        875 integration points.
+  Task   387 has        913 integration points.
+  Task   388 has        915 integration points.
+  Task   389 has        877 integration points.
+  Task   390 has        924 integration points.
+  Task   391 has        881 integration points.
+  Task   392 has        871 integration points.
+  Task   393 has        886 integration points.
+  Task   394 has        927 integration points.
+  Task   395 has        922 integration points.
+  Task   396 has        914 integration points.
+  Task   397 has        938 integration points.
+  Task   398 has        875 integration points.
+  Task   399 has        924 integration points.
+  Task   400 has        919 integration points.
+  Task   401 has        880 integration points.
+  Task   402 has        867 integration points.
+  Task   403 has        904 integration points.
+  Task   404 has        883 integration points.
+  Task   405 has        907 integration points.
+  Task   406 has        892 integration points.
+  Task   407 has        879 integration points.
+  Task   408 has        877 integration points.
+  Task   409 has        928 integration points.
+  Task   410 has        881 integration points.
+  Task   411 has        924 integration points.
+  Task   412 has        931 integration points.
+  Task   413 has        872 integration points.
+  Task   414 has        863 integration points.
+  Task   415 has        888 integration points.
+  Task   416 has        872 integration points.
+  Task   417 has        937 integration points.
+  Task   418 has        863 integration points.
+  Task   419 has        925 integration points.
+  Task   420 has        935 integration points.
+  Task   421 has        920 integration points.
+  Task   422 has        871 integration points.
+  Task   423 has        938 integration points.
+  Task   424 has        880 integration points.
+  Task   425 has        907 integration points.
+  Task   426 has        924 integration points.
+  Task   427 has        914 integration points.
+  Task   428 has        877 integration points.
+  Task   429 has        884 integration points.
+  Task   430 has        876 integration points.
+  Task   431 has        868 integration points.
+  Task   432 has        882 integration points.
+  Task   433 has        920 integration points.
+  Task   434 has        940 integration points.
+  Task   435 has        886 integration points.
+  Task   436 has        875 integration points.
+  Task   437 has        925 integration points.
+  Task   438 has        939 integration points.
+  Task   439 has        874 integration points.
+  Task   440 has        912 integration points.
+  Task   441 has        906 integration points.
+  Task   442 has        882 integration points.
+  Task   443 has        884 integration points.
+  Task   444 has        878 integration points.
+  Task   445 has        883 integration points.
+  Task   446 has        879 integration points.
+  Task   447 has        878 integration points.
+  Task   448 has        882 integration points.
+  Task   449 has        882 integration points.
+  Task   450 has        874 integration points.
+  Task   451 has        871 integration points.
+  Task   452 has        881 integration points.
+  Task   453 has        896 integration points.
+  Task   454 has        867 integration points.
+  Task   455 has        862 integration points.
+  Task   456 has        878 integration points.
+  Task   457 has        880 integration points.
+  Task   458 has        934 integration points.
+  Task   459 has        899 integration points.
+  Task   460 has        870 integration points.
+  Task   461 has        927 integration points.
+  Task   462 has        922 integration points.
+  Task   463 has        863 integration points.
+  Task   464 has        872 integration points.
+  Task   465 has        905 integration points.
+  Task   466 has        903 integration points.
+  Task   467 has        937 integration points.
+  Task   468 has        880 integration points.
+  Task   469 has        869 integration points.
+  Task   470 has        916 integration points.
+  Task   471 has        902 integration points.
+  Task   472 has        891 integration points.
+  Task   473 has        882 integration points.
+  Task   474 has        902 integration points.
+  Task   475 has        885 integration points.
+  Task   476 has        933 integration points.
+  Task   477 has        871 integration points.
+  Task   478 has        909 integration points.
+  Task   479 has        925 integration points.
+  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
+  | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free
+  | (-- VB: in principle, multipole_radius_free should be larger, hence this output)
+  | Species        1: Confinement radius =              4.999999999999999 AA, multipole_radius_free =              5.054417573612229 AA.
+  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
+  | Species        2: Confinement radius =              4.999999999999999 AA, multipole_radius_free =              5.019602836301480 AA.
+  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
+  | Species        3: Confinement radius =              4.999999999999999 AA, multipole_radius_free =              5.048384829883283 AA.
+  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
+  | Species        4: Confinement radius =              4.999999999999999 AA, multipole_radius_free =              5.043624274424571 AA.
+  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
+  | The sparse table of interatomic distances needs       5117.10 kbyte instead of     18313.35 kbyte of memory.
+  | Net number of integration points:   431624
+  | of which are non-zero points    :   343331
+  | Numerical average free-atom electrostatic potential    :     -8.12787730 eV
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :     320.0000000000
+  | Integrated number of electrons on 3D grid     :     319.9970159676
+  | Charge integration error                      :      -0.0029840324
+  | Normalization factor for density and gradient :       1.0000093252
+  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
+  | Maximal number of non-zero basis functions:      488 in task     0
+  | Maximal number of non-zero basis functions:      521 in task     1
+  | Maximal number of non-zero basis functions:      483 in task     2
+  | Maximal number of non-zero basis functions:      456 in task     3
+  | Maximal number of non-zero basis functions:      468 in task     4
+  | Maximal number of non-zero basis functions:      499 in task     5
+  | Maximal number of non-zero basis functions:      458 in task     6
+  | Maximal number of non-zero basis functions:      457 in task     7
+  | Maximal number of non-zero basis functions:      459 in task     8
+  | Maximal number of non-zero basis functions:      510 in task     9
+  | Maximal number of non-zero basis functions:      474 in task    10
+  | Maximal number of non-zero basis functions:      440 in task    11
+  | Maximal number of non-zero basis functions:      454 in task    12
+  | Maximal number of non-zero basis functions:      443 in task    13
+  | Maximal number of non-zero basis functions:      450 in task    14
+  | Maximal number of non-zero basis functions:      477 in task    15
+  | Maximal number of non-zero basis functions:      428 in task    16
+  | Maximal number of non-zero basis functions:      453 in task    17
+  | Maximal number of non-zero basis functions:      490 in task    18
+  | Maximal number of non-zero basis functions:      487 in task    19
+  | Maximal number of non-zero basis functions:      471 in task    20
+  | Maximal number of non-zero basis functions:      452 in task    21
+  | Maximal number of non-zero basis functions:      464 in task    22
+  | Maximal number of non-zero basis functions:      434 in task    23
+  | Maximal number of non-zero basis functions:      486 in task    24
+  | Maximal number of non-zero basis functions:      456 in task    25
+  | Maximal number of non-zero basis functions:      453 in task    26
+  | Maximal number of non-zero basis functions:      455 in task    27
+  | Maximal number of non-zero basis functions:      442 in task    28
+  | Maximal number of non-zero basis functions:      456 in task    29
+  | Maximal number of non-zero basis functions:      456 in task    30
+  | Maximal number of non-zero basis functions:      488 in task    31
+  | Maximal number of non-zero basis functions:      499 in task    32
+  | Maximal number of non-zero basis functions:      448 in task    33
+  | Maximal number of non-zero basis functions:      478 in task    34
+  | Maximal number of non-zero basis functions:      451 in task    35
+  | Maximal number of non-zero basis functions:      438 in task    36
+  | Maximal number of non-zero basis functions:      475 in task    37
+  | Maximal number of non-zero basis functions:      477 in task    38
+  | Maximal number of non-zero basis functions:      454 in task    39
+  | Maximal number of non-zero basis functions:      469 in task    40
+  | Maximal number of non-zero basis functions:      464 in task    41
+  | Maximal number of non-zero basis functions:      476 in task    42
+  | Maximal number of non-zero basis functions:      432 in task    43
+  | Maximal number of non-zero basis functions:      479 in task    44
+  | Maximal number of non-zero basis functions:      475 in task    45
+  | Maximal number of non-zero basis functions:      465 in task    46
+  | Maximal number of non-zero basis functions:      449 in task    47
+  | Maximal number of non-zero basis functions:      455 in task    48
+  | Maximal number of non-zero basis functions:      454 in task    49
+  | Maximal number of non-zero basis functions:      444 in task    50
+  | Maximal number of non-zero basis functions:      448 in task    51
+  | Maximal number of non-zero basis functions:      450 in task    52
+  | Maximal number of non-zero basis functions:      449 in task    53
+  | Maximal number of non-zero basis functions:      461 in task    54
+  | Maximal number of non-zero basis functions:      437 in task    55
+  | Maximal number of non-zero basis functions:      442 in task    56
+  | Maximal number of non-zero basis functions:      435 in task    57
+  | Maximal number of non-zero basis functions:      448 in task    58
+  | Maximal number of non-zero basis functions:      451 in task    59
+  | Maximal number of non-zero basis functions:      470 in task    60
+  | Maximal number of non-zero basis functions:      469 in task    61
+  | Maximal number of non-zero basis functions:      473 in task    62
+  | Maximal number of non-zero basis functions:      448 in task    63
+  | Maximal number of non-zero basis functions:      485 in task    64
+  | Maximal number of non-zero basis functions:      454 in task    65
+  | Maximal number of non-zero basis functions:      451 in task    66
+  | Maximal number of non-zero basis functions:      468 in task    67
+  | Maximal number of non-zero basis functions:      472 in task    68
+  | Maximal number of non-zero basis functions:      481 in task    69
+  | Maximal number of non-zero basis functions:      496 in task    70
+  | Maximal number of non-zero basis functions:      459 in task    71
+  | Maximal number of non-zero basis functions:      477 in task    72
+  | Maximal number of non-zero basis functions:      440 in task    73
+  | Maximal number of non-zero basis functions:      449 in task    74
+  | Maximal number of non-zero basis functions:      468 in task    75
+  | Maximal number of non-zero basis functions:      463 in task    76
+  | Maximal number of non-zero basis functions:      466 in task    77
+  | Maximal number of non-zero basis functions:      453 in task    78
+  | Maximal number of non-zero basis functions:      473 in task    79
+  | Maximal number of non-zero basis functions:      484 in task    80
+  | Maximal number of non-zero basis functions:      462 in task    81
+  | Maximal number of non-zero basis functions:      442 in task    82
+  | Maximal number of non-zero basis functions:      449 in task    83
+  | Maximal number of non-zero basis functions:      465 in task    84
+  | Maximal number of non-zero basis functions:      464 in task    85
+  | Maximal number of non-zero basis functions:      492 in task    86
+  | Maximal number of non-zero basis functions:      479 in task    87
+  | Maximal number of non-zero basis functions:      465 in task    88
+  | Maximal number of non-zero basis functions:      482 in task    89
+  | Maximal number of non-zero basis functions:      459 in task    90
+  | Maximal number of non-zero basis functions:      451 in task    91
+  | Maximal number of non-zero basis functions:      462 in task    92
+  | Maximal number of non-zero basis functions:      487 in task    93
+  | Maximal number of non-zero basis functions:      442 in task    94
+  | Maximal number of non-zero basis functions:      451 in task    95
+  | Maximal number of non-zero basis functions:      448 in task    96
+  | Maximal number of non-zero basis functions:      476 in task    97
+  | Maximal number of non-zero basis functions:      449 in task    98
+  | Maximal number of non-zero basis functions:      453 in task    99
+  | Maximal number of non-zero basis functions:      462 in task   100
+  | Maximal number of non-zero basis functions:      448 in task   101
+  | Maximal number of non-zero basis functions:      471 in task   102
+  | Maximal number of non-zero basis functions:      472 in task   103
+  | Maximal number of non-zero basis functions:      454 in task   104
+  | Maximal number of non-zero basis functions:      467 in task   105
+  | Maximal number of non-zero basis functions:      474 in task   106
+  | Maximal number of non-zero basis functions:      459 in task   107
+  | Maximal number of non-zero basis functions:      441 in task   108
+  | Maximal number of non-zero basis functions:      461 in task   109
+  | Maximal number of non-zero basis functions:      465 in task   110
+  | Maximal number of non-zero basis functions:      468 in task   111
+  | Maximal number of non-zero basis functions:      497 in task   112
+  | Maximal number of non-zero basis functions:      430 in task   113
+  | Maximal number of non-zero basis functions:      462 in task   114
+  | Maximal number of non-zero basis functions:      465 in task   115
+  | Maximal number of non-zero basis functions:      464 in task   116
+  | Maximal number of non-zero basis functions:      478 in task   117
+  | Maximal number of non-zero basis functions:      466 in task   118
+  | Maximal number of non-zero basis functions:      489 in task   119
+  | Maximal number of non-zero basis functions:      477 in task   120
+  | Maximal number of non-zero basis functions:      463 in task   121
+  | Maximal number of non-zero basis functions:      478 in task   122
+  | Maximal number of non-zero basis functions:      457 in task   123
+  | Maximal number of non-zero basis functions:      481 in task   124
+  | Maximal number of non-zero basis functions:      481 in task   125
+  | Maximal number of non-zero basis functions:      460 in task   126
+  | Maximal number of non-zero basis functions:      468 in task   127
+  | Maximal number of non-zero basis functions:      478 in task   128
+  | Maximal number of non-zero basis functions:      478 in task   129
+  | Maximal number of non-zero basis functions:      471 in task   130
+  | Maximal number of non-zero basis functions:      430 in task   131
+  | Maximal number of non-zero basis functions:      466 in task   132
+  | Maximal number of non-zero basis functions:      477 in task   133
+  | Maximal number of non-zero basis functions:      499 in task   134
+  | Maximal number of non-zero basis functions:      471 in task   135
+  | Maximal number of non-zero basis functions:      500 in task   136
+  | Maximal number of non-zero basis functions:      476 in task   137
+  | Maximal number of non-zero basis functions:      484 in task   138
+  | Maximal number of non-zero basis functions:      534 in task   139
+  | Maximal number of non-zero basis functions:      535 in task   140
+  | Maximal number of non-zero basis functions:      488 in task   141
+  | Maximal number of non-zero basis functions:      443 in task   142
+  | Maximal number of non-zero basis functions:      468 in task   143
+  | Maximal number of non-zero basis functions:      461 in task   144
+  | Maximal number of non-zero basis functions:      467 in task   145
+  | Maximal number of non-zero basis functions:      447 in task   146
+  | Maximal number of non-zero basis functions:      468 in task   147
+  | Maximal number of non-zero basis functions:      477 in task   148
+  | Maximal number of non-zero basis functions:      455 in task   149
+  | Maximal number of non-zero basis functions:      483 in task   150
+  | Maximal number of non-zero basis functions:      514 in task   151
+  | Maximal number of non-zero basis functions:      462 in task   152
+  | Maximal number of non-zero basis functions:      449 in task   153
+  | Maximal number of non-zero basis functions:      466 in task   154
+  | Maximal number of non-zero basis functions:      465 in task   155
+  | Maximal number of non-zero basis functions:      463 in task   156
+  | Maximal number of non-zero basis functions:      477 in task   157
+  | Maximal number of non-zero basis functions:      450 in task   158
+  | Maximal number of non-zero basis functions:      425 in task   159
+  | Maximal number of non-zero basis functions:      464 in task   160
+  | Maximal number of non-zero basis functions:      447 in task   161
+  | Maximal number of non-zero basis functions:      435 in task   162
+  | Maximal number of non-zero basis functions:      433 in task   163
+  | Maximal number of non-zero basis functions:      466 in task   164
+  | Maximal number of non-zero basis functions:      456 in task   165
+  | Maximal number of non-zero basis functions:      463 in task   166
+  | Maximal number of non-zero basis functions:      444 in task   167
+  | Maximal number of non-zero basis functions:      461 in task   168
+  | Maximal number of non-zero basis functions:      455 in task   169
+  | Maximal number of non-zero basis functions:      451 in task   170
+  | Maximal number of non-zero basis functions:      470 in task   171
+  | Maximal number of non-zero basis functions:      490 in task   172
+  | Maximal number of non-zero basis functions:      473 in task   173
+  | Maximal number of non-zero basis functions:      483 in task   174
+  | Maximal number of non-zero basis functions:      441 in task   175
+  | Maximal number of non-zero basis functions:      439 in task   176
+  | Maximal number of non-zero basis functions:      460 in task   177
+  | Maximal number of non-zero basis functions:      464 in task   178
+  | Maximal number of non-zero basis functions:      478 in task   179
+  | Maximal number of non-zero basis functions:      476 in task   180
+  | Maximal number of non-zero basis functions:      447 in task   181
+  | Maximal number of non-zero basis functions:      473 in task   182
+  | Maximal number of non-zero basis functions:      464 in task   183
+  | Maximal number of non-zero basis functions:      435 in task   184
+  | Maximal number of non-zero basis functions:      456 in task   185
+  | Maximal number of non-zero basis functions:      499 in task   186
+  | Maximal number of non-zero basis functions:      463 in task   187
+  | Maximal number of non-zero basis functions:      485 in task   188
+  | Maximal number of non-zero basis functions:      476 in task   189
+  | Maximal number of non-zero basis functions:      436 in task   190
+  | Maximal number of non-zero basis functions:      450 in task   191
+  | Maximal number of non-zero basis functions:      461 in task   192
+  | Maximal number of non-zero basis functions:      475 in task   193
+  | Maximal number of non-zero basis functions:      456 in task   194
+  | Maximal number of non-zero basis functions:      470 in task   195
+  | Maximal number of non-zero basis functions:      474 in task   196
+  | Maximal number of non-zero basis functions:      460 in task   197
+  | Maximal number of non-zero basis functions:      467 in task   198
+  | Maximal number of non-zero basis functions:      482 in task   199
+  | Maximal number of non-zero basis functions:      481 in task   200
+  | Maximal number of non-zero basis functions:      462 in task   201
+  | Maximal number of non-zero basis functions:      475 in task   202
+  | Maximal number of non-zero basis functions:      466 in task   203
+  | Maximal number of non-zero basis functions:      436 in task   204
+  | Maximal number of non-zero basis functions:      436 in task   205
+  | Maximal number of non-zero basis functions:      480 in task   206
+  | Maximal number of non-zero basis functions:      427 in task   207
+  | Maximal number of non-zero basis functions:      458 in task   208
+  | Maximal number of non-zero basis functions:      453 in task   209
+  | Maximal number of non-zero basis functions:      443 in task   210
+  | Maximal number of non-zero basis functions:      485 in task   211
+  | Maximal number of non-zero basis functions:      467 in task   212
+  | Maximal number of non-zero basis functions:      453 in task   213
+  | Maximal number of non-zero basis functions:      445 in task   214
+  | Maximal number of non-zero basis functions:      440 in task   215
+  | Maximal number of non-zero basis functions:      468 in task   216
+  | Maximal number of non-zero basis functions:      450 in task   217
+  | Maximal number of non-zero basis functions:      453 in task   218
+  | Maximal number of non-zero basis functions:      429 in task   219
+  | Maximal number of non-zero basis functions:      487 in task   220
+  | Maximal number of non-zero basis functions:      471 in task   221
+  | Maximal number of non-zero basis functions:      464 in task   222
+  | Maximal number of non-zero basis functions:      459 in task   223
+  | Maximal number of non-zero basis functions:      452 in task   224
+  | Maximal number of non-zero basis functions:      471 in task   225
+  | Maximal number of non-zero basis functions:      463 in task   226
+  | Maximal number of non-zero basis functions:      434 in task   227
+  | Maximal number of non-zero basis functions:      455 in task   228
+  | Maximal number of non-zero basis functions:      457 in task   229
+  | Maximal number of non-zero basis functions:      458 in task   230
+  | Maximal number of non-zero basis functions:      465 in task   231
+  | Maximal number of non-zero basis functions:      476 in task   232
+  | Maximal number of non-zero basis functions:      453 in task   233
+  | Maximal number of non-zero basis functions:      514 in task   234
+  | Maximal number of non-zero basis functions:      471 in task   235
+  | Maximal number of non-zero basis functions:      460 in task   236
+  | Maximal number of non-zero basis functions:      463 in task   237
+  | Maximal number of non-zero basis functions:      494 in task   238
+  | Maximal number of non-zero basis functions:      449 in task   239
+  | Maximal number of non-zero basis functions:      440 in task   240
+  | Maximal number of non-zero basis functions:      449 in task   241
+  | Maximal number of non-zero basis functions:      465 in task   242
+  | Maximal number of non-zero basis functions:      449 in task   243
+  | Maximal number of non-zero basis functions:      451 in task   244
+  | Maximal number of non-zero basis functions:      454 in task   245
+  | Maximal number of non-zero basis functions:      455 in task   246
+  | Maximal number of non-zero basis functions:      440 in task   247
+  | Maximal number of non-zero basis functions:      458 in task   248
+  | Maximal number of non-zero basis functions:      463 in task   249
+  | Maximal number of non-zero basis functions:      457 in task   250
+  | Maximal number of non-zero basis functions:      450 in task   251
+  | Maximal number of non-zero basis functions:      490 in task   252
+  | Maximal number of non-zero basis functions:      479 in task   253
+  | Maximal number of non-zero basis functions:      469 in task   254
+  | Maximal number of non-zero basis functions:      444 in task   255
+  | Maximal number of non-zero basis functions:      504 in task   256
+  | Maximal number of non-zero basis functions:      453 in task   257
+  | Maximal number of non-zero basis functions:      443 in task   258
+  | Maximal number of non-zero basis functions:      446 in task   259
+  | Maximal number of non-zero basis functions:      462 in task   260
+  | Maximal number of non-zero basis functions:      463 in task   261
+  | Maximal number of non-zero basis functions:      440 in task   262
+  | Maximal number of non-zero basis functions:      450 in task   263
+  | Maximal number of non-zero basis functions:      452 in task   264
+  | Maximal number of non-zero basis functions:      473 in task   265
+  | Maximal number of non-zero basis functions:      465 in task   266
+  | Maximal number of non-zero basis functions:      481 in task   267
+  | Maximal number of non-zero basis functions:      452 in task   268
+  | Maximal number of non-zero basis functions:      473 in task   269
+  | Maximal number of non-zero basis functions:      462 in task   270
+  | Maximal number of non-zero basis functions:      459 in task   271
+  | Maximal number of non-zero basis functions:      461 in task   272
+  | Maximal number of non-zero basis functions:      445 in task   273
+  | Maximal number of non-zero basis functions:      473 in task   274
+  | Maximal number of non-zero basis functions:      458 in task   275
+  | Maximal number of non-zero basis functions:      480 in task   276
+  | Maximal number of non-zero basis functions:      496 in task   277
+  | Maximal number of non-zero basis functions:      493 in task   278
+  | Maximal number of non-zero basis functions:      501 in task   279
+  | Maximal number of non-zero basis functions:      502 in task   280
+  | Maximal number of non-zero basis functions:      445 in task   281
+  | Maximal number of non-zero basis functions:      486 in task   282
+  | Maximal number of non-zero basis functions:      474 in task   283
+  | Maximal number of non-zero basis functions:      459 in task   284
+  | Maximal number of non-zero basis functions:      467 in task   285
+  | Maximal number of non-zero basis functions:      449 in task   286
+  | Maximal number of non-zero basis functions:      494 in task   287
+  | Maximal number of non-zero basis functions:      466 in task   288
+  | Maximal number of non-zero basis functions:      474 in task   289
+  | Maximal number of non-zero basis functions:      426 in task   290
+  | Maximal number of non-zero basis functions:      464 in task   291
+  | Maximal number of non-zero basis functions:      436 in task   292
+  | Maximal number of non-zero basis functions:      467 in task   293
+  | Maximal number of non-zero basis functions:      447 in task   294
+  | Maximal number of non-zero basis functions:      453 in task   295
+  | Maximal number of non-zero basis functions:      447 in task   296
+  | Maximal number of non-zero basis functions:      460 in task   297
+  | Maximal number of non-zero basis functions:      469 in task   298
+  | Maximal number of non-zero basis functions:      472 in task   299
+  | Maximal number of non-zero basis functions:      434 in task   300
+  | Maximal number of non-zero basis functions:      475 in task   301
+  | Maximal number of non-zero basis functions:      462 in task   302
+  | Maximal number of non-zero basis functions:      427 in task   303
+  | Maximal number of non-zero basis functions:      450 in task   304
+  | Maximal number of non-zero basis functions:      440 in task   305
+  | Maximal number of non-zero basis functions:      470 in task   306
+  | Maximal number of non-zero basis functions:      456 in task   307
+  | Maximal number of non-zero basis functions:      438 in task   308
+  | Maximal number of non-zero basis functions:      468 in task   309
+  | Maximal number of non-zero basis functions:      459 in task   310
+  | Maximal number of non-zero basis functions:      454 in task   311
+  | Maximal number of non-zero basis functions:      451 in task   312
+  | Maximal number of non-zero basis functions:      462 in task   313
+  | Maximal number of non-zero basis functions:      466 in task   314
+  | Maximal number of non-zero basis functions:      465 in task   315
+  | Maximal number of non-zero basis functions:      472 in task   316
+  | Maximal number of non-zero basis functions:      451 in task   317
+  | Maximal number of non-zero basis functions:      496 in task   318
+  | Maximal number of non-zero basis functions:      484 in task   319
+  | Maximal number of non-zero basis functions:      462 in task   320
+  | Maximal number of non-zero basis functions:      474 in task   321
+  | Maximal number of non-zero basis functions:      456 in task   322
+  | Maximal number of non-zero basis functions:      462 in task   323
+  | Maximal number of non-zero basis functions:      504 in task   324
+  | Maximal number of non-zero basis functions:      484 in task   325
+  | Maximal number of non-zero basis functions:      506 in task   326
+  | Maximal number of non-zero basis functions:      460 in task   327
+  | Maximal number of non-zero basis functions:      463 in task   328
+  | Maximal number of non-zero basis functions:      484 in task   329
+  | Maximal number of non-zero basis functions:      487 in task   330
+  | Maximal number of non-zero basis functions:      454 in task   331
+  | Maximal number of non-zero basis functions:      479 in task   332
+  | Maximal number of non-zero basis functions:      456 in task   333
+  | Maximal number of non-zero basis functions:      497 in task   334
+  | Maximal number of non-zero basis functions:      441 in task   335
+  | Maximal number of non-zero basis functions:      456 in task   336
+  | Maximal number of non-zero basis functions:      480 in task   337
+  | Maximal number of non-zero basis functions:      465 in task   338
+  | Maximal number of non-zero basis functions:      458 in task   339
+  | Maximal number of non-zero basis functions:      460 in task   340
+  | Maximal number of non-zero basis functions:      439 in task   341
+  | Maximal number of non-zero basis functions:      492 in task   342
+  | Maximal number of non-zero basis functions:      442 in task   343
+  | Maximal number of non-zero basis functions:      472 in task   344
+  | Maximal number of non-zero basis functions:      495 in task   345
+  | Maximal number of non-zero basis functions:      464 in task   346
+  | Maximal number of non-zero basis functions:      465 in task   347
+  | Maximal number of non-zero basis functions:      473 in task   348
+  | Maximal number of non-zero basis functions:      441 in task   349
+  | Maximal number of non-zero basis functions:      465 in task   350
+  | Maximal number of non-zero basis functions:      476 in task   351
+  | Maximal number of non-zero basis functions:      439 in task   352
+  | Maximal number of non-zero basis functions:      468 in task   353
+  | Maximal number of non-zero basis functions:      463 in task   354
+  | Maximal number of non-zero basis functions:      475 in task   355
+  | Maximal number of non-zero basis functions:      465 in task   356
+  | Maximal number of non-zero basis functions:      486 in task   357
+  | Maximal number of non-zero basis functions:      476 in task   358
+  | Maximal number of non-zero basis functions:      487 in task   359
+  | Maximal number of non-zero basis functions:      484 in task   360
+  | Maximal number of non-zero basis functions:      471 in task   361
+  | Maximal number of non-zero basis functions:      447 in task   362
+  | Maximal number of non-zero basis functions:      481 in task   363
+  | Maximal number of non-zero basis functions:      442 in task   364
+  | Maximal number of non-zero basis functions:      478 in task   365
+  | Maximal number of non-zero basis functions:      485 in task   366
+  | Maximal number of non-zero basis functions:      468 in task   367
+  | Maximal number of non-zero basis functions:      458 in task   368
+  | Maximal number of non-zero basis functions:      461 in task   369
+  | Maximal number of non-zero basis functions:      453 in task   370
+  | Maximal number of non-zero basis functions:      487 in task   371
+  | Maximal number of non-zero basis functions:      445 in task   372
+  | Maximal number of non-zero basis functions:      442 in task   373
+  | Maximal number of non-zero basis functions:      449 in task   374
+  | Maximal number of non-zero basis functions:      458 in task   375
+  | Maximal number of non-zero basis functions:      472 in task   376
+  | Maximal number of non-zero basis functions:      458 in task   377
+  | Maximal number of non-zero basis functions:      458 in task   378
+  | Maximal number of non-zero basis functions:      465 in task   379
+  | Maximal number of non-zero basis functions:      497 in task   380
+  | Maximal number of non-zero basis functions:      469 in task   381
+  | Maximal number of non-zero basis functions:      463 in task   382
+  | Maximal number of non-zero basis functions:      459 in task   383
+  | Maximal number of non-zero basis functions:      429 in task   384
+  | Maximal number of non-zero basis functions:      434 in task   385
+  | Maximal number of non-zero basis functions:      443 in task   386
+  | Maximal number of non-zero basis functions:      444 in task   387
+  | Maximal number of non-zero basis functions:      455 in task   388
+  | Maximal number of non-zero basis functions:      471 in task   389
+  | Maximal number of non-zero basis functions:      459 in task   390
+  | Maximal number of non-zero basis functions:      492 in task   391
+  | Maximal number of non-zero basis functions:      433 in task   392
+  | Maximal number of non-zero basis functions:      470 in task   393
+  | Maximal number of non-zero basis functions:      453 in task   394
+  | Maximal number of non-zero basis functions:      470 in task   395
+  | Maximal number of non-zero basis functions:      482 in task   396
+  | Maximal number of non-zero basis functions:      466 in task   397
+  | Maximal number of non-zero basis functions:      470 in task   398
+  | Maximal number of non-zero basis functions:      483 in task   399
+  | Maximal number of non-zero basis functions:      435 in task   400
+  | Maximal number of non-zero basis functions:      450 in task   401
+  | Maximal number of non-zero basis functions:      469 in task   402
+  | Maximal number of non-zero basis functions:      450 in task   403
+  | Maximal number of non-zero basis functions:      470 in task   404
+  | Maximal number of non-zero basis functions:      475 in task   405
+  | Maximal number of non-zero basis functions:      475 in task   406
+  | Maximal number of non-zero basis functions:      472 in task   407
+  | Maximal number of non-zero basis functions:      454 in task   408
+  | Maximal number of non-zero basis functions:      458 in task   409
+  | Maximal number of non-zero basis functions:      463 in task   410
+  | Maximal number of non-zero basis functions:      459 in task   411
+  | Maximal number of non-zero basis functions:      459 in task   412
+  | Maximal number of non-zero basis functions:      473 in task   413
+  | Maximal number of non-zero basis functions:      463 in task   414
+  | Maximal number of non-zero basis functions:      442 in task   415
+  | Maximal number of non-zero basis functions:      437 in task   416
+  | Maximal number of non-zero basis functions:      453 in task   417
+  | Maximal number of non-zero basis functions:      467 in task   418
+  | Maximal number of non-zero basis functions:      441 in task   419
+  | Maximal number of non-zero basis functions:      486 in task   420
+  | Maximal number of non-zero basis functions:      451 in task   421
+  | Maximal number of non-zero basis functions:      494 in task   422
+  | Maximal number of non-zero basis functions:      445 in task   423
+  | Maximal number of non-zero basis functions:      460 in task   424
+  | Maximal number of non-zero basis functions:      431 in task   425
+  | Maximal number of non-zero basis functions:      462 in task   426
+  | Maximal number of non-zero basis functions:      464 in task   427
+  | Maximal number of non-zero basis functions:      450 in task   428
+  | Maximal number of non-zero basis functions:      448 in task   429
+  | Maximal number of non-zero basis functions:      454 in task   430
+  | Maximal number of non-zero basis functions:      446 in task   431
+  | Maximal number of non-zero basis functions:      463 in task   432
+  | Maximal number of non-zero basis functions:      446 in task   433
+  | Maximal number of non-zero basis functions:      461 in task   434
+  | Maximal number of non-zero basis functions:      472 in task   435
+  | Maximal number of non-zero basis functions:      479 in task   436
+  | Maximal number of non-zero basis functions:      480 in task   437
+  | Maximal number of non-zero basis functions:      493 in task   438
+  | Maximal number of non-zero basis functions:      478 in task   439
+  | Maximal number of non-zero basis functions:      452 in task   440
+  | Maximal number of non-zero basis functions:      460 in task   441
+  | Maximal number of non-zero basis functions:      447 in task   442
+  | Maximal number of non-zero basis functions:      485 in task   443
+  | Maximal number of non-zero basis functions:      450 in task   444
+  | Maximal number of non-zero basis functions:      471 in task   445
+  | Maximal number of non-zero basis functions:      469 in task   446
+  | Maximal number of non-zero basis functions:      422 in task   447
+  | Maximal number of non-zero basis functions:      481 in task   448
+  | Maximal number of non-zero basis functions:      457 in task   449
+  | Maximal number of non-zero basis functions:      451 in task   450
+  | Maximal number of non-zero basis functions:      472 in task   451
+  | Maximal number of non-zero basis functions:      449 in task   452
+  | Maximal number of non-zero basis functions:      462 in task   453
+  | Maximal number of non-zero basis functions:      439 in task   454
+  | Maximal number of non-zero basis functions:      442 in task   455
+  | Maximal number of non-zero basis functions:      485 in task   456
+  | Maximal number of non-zero basis functions:      448 in task   457
+  | Maximal number of non-zero basis functions:      486 in task   458
+  | Maximal number of non-zero basis functions:      431 in task   459
+  | Maximal number of non-zero basis functions:      448 in task   460
+  | Maximal number of non-zero basis functions:      474 in task   461
+  | Maximal number of non-zero basis functions:      461 in task   462
+  | Maximal number of non-zero basis functions:      435 in task   463
+  | Maximal number of non-zero basis functions:      464 in task   464
+  | Maximal number of non-zero basis functions:      455 in task   465
+  | Maximal number of non-zero basis functions:      479 in task   466
+  | Maximal number of non-zero basis functions:      437 in task   467
+  | Maximal number of non-zero basis functions:      486 in task   468
+  | Maximal number of non-zero basis functions:      430 in task   469
+  | Maximal number of non-zero basis functions:      457 in task   470
+  | Maximal number of non-zero basis functions:      464 in task   471
+  | Maximal number of non-zero basis functions:      458 in task   472
+  | Maximal number of non-zero basis functions:      473 in task   473
+  | Maximal number of non-zero basis functions:      456 in task   474
+  | Maximal number of non-zero basis functions:      441 in task   475
+  | Maximal number of non-zero basis functions:      465 in task   476
+  | Maximal number of non-zero basis functions:      455 in task   477
+  | Maximal number of non-zero basis functions:      495 in task   478
+  | Maximal number of non-zero basis functions:      477 in task   479
+  Allocating        2.186 MB for KS_eigenvector
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work      229.511 s, elapsed      244.701 s
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work       30.720 s, elapsed       36.978 s
+  Decreasing sparse matrix size:
+   Tolerance:  9.999999824516700E-014
+   Hamiltonian matrix
+  | Array has   935616 nonzero elements out of  1049585 elements
+  | Sparsity factor is 0.109
+   Overlap matrix
+  | Array has   874915 nonzero elements out of  1049585 elements
+  | Sparsity factor is 0.166
+  New size of hamiltonian matrix:      935625
+  Deallocating overlap matrix.
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Singularity check in k-point 1 (analysis for other k-points may follow below):
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -8.78295231 eV
+  Writing Kohn-Sham eigenvalues.
+  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
+      1       2.00000         -19.000049         -517.01763
+      2       2.00000         -18.990259         -516.75123
+      3       2.00000         -18.986422         -516.64684
+      4       2.00000         -18.983959         -516.57982
+      5       2.00000         -18.972602         -516.27078
+      6       2.00000         -18.972257         -516.26137
+      7       2.00000         -18.966492         -516.10450
+      8       2.00000         -18.966016         -516.09154
+      9       2.00000         -14.257508         -387.96652
+     10       2.00000         -14.255317         -387.90690
+     11       2.00000         -14.250262         -387.76936
+     12       2.00000         -14.249602         -387.75140
+     13       2.00000         -10.165610         -276.62031
+     14       2.00000         -10.163024         -276.54995
+     15       2.00000         -10.162987         -276.54895
+     16       2.00000         -10.162164         -276.52655
+     17       2.00000         -10.161730         -276.51474
+     18       2.00000         -10.159038         -276.44150
+     19       2.00000         -10.158646         -276.43083
+     20       2.00000         -10.158247         -276.41995
+     21       2.00000         -10.158101         -276.41599
+     22       2.00000         -10.157058         -276.38760
+     23       2.00000         -10.156798         -276.38052
+     24       2.00000         -10.155190         -276.33679
+     25       2.00000         -10.154393         -276.31510
+     26       2.00000         -10.153916         -276.30211
+     27       2.00000         -10.153674         -276.29552
+     28       2.00000         -10.149678         -276.18679
+     29       2.00000         -10.148216         -276.14701
+     30       2.00000         -10.147162         -276.11832
+     31       2.00000         -10.145925         -276.08466
+     32       2.00000         -10.145819         -276.08178
+     33       2.00000         -10.144029         -276.03307
+     34       2.00000         -10.143907         -276.02976
+     35       2.00000         -10.143423         -276.01658
+     36       2.00000         -10.139206         -275.90182
+     37       2.00000         -10.135219         -275.79334
+     38       2.00000         -10.132634         -275.72299
+     39       2.00000         -10.131872         -275.70227
+     40       2.00000         -10.131225         -275.68466
+     41       2.00000         -10.131141         -275.68238
+     42       2.00000         -10.125998         -275.54242
+     43       2.00000         -10.124244         -275.49470
+     44       2.00000         -10.120752         -275.39968
+     45       2.00000          -1.134626          -30.87474
+     46       2.00000          -1.122316          -30.53976
+     47       2.00000          -1.121388          -30.51451
+     48       2.00000          -1.111332          -30.24087
+     49       2.00000          -1.108881          -30.17419
+     50       2.00000          -1.104180          -30.04625
+     51       2.00000          -1.102227          -29.99313
+     52       2.00000          -1.095981          -29.82316
+     53       2.00000          -1.022546          -27.82490
+     54       2.00000          -1.019379          -27.73871
+     55       2.00000          -1.016864          -27.67028
+     56       2.00000          -1.011920          -27.53576
+     57       2.00000          -0.964192          -26.23699
+     58       2.00000          -0.963083          -26.20682
+     59       2.00000          -0.956257          -26.02107
+     60       2.00000          -0.954108          -25.96260
+     61       2.00000          -0.885926          -24.10726
+     62       2.00000          -0.883280          -24.03528
+     63       2.00000          -0.869437          -23.65859
+     64       2.00000          -0.868814          -23.64162
+     65       2.00000          -0.860410          -23.41294
+     66       2.00000          -0.859668          -23.39274
+     67       2.00000          -0.856356          -23.30264
+     68       2.00000          -0.853295          -23.21933
+     69       2.00000          -0.827603          -22.52022
+     70       2.00000          -0.826682          -22.49516
+     71       2.00000          -0.824096          -22.42480
+     72       2.00000          -0.819892          -22.31041
+     73       2.00000          -0.754654          -20.53517
+     74       2.00000          -0.751815          -20.45793
+     75       2.00000          -0.748722          -20.37376
+     76       2.00000          -0.742775          -20.21193
+     77       2.00000          -0.738720          -20.10160
+     78       2.00000          -0.737328          -20.06372
+     79       2.00000          -0.719993          -19.59201
+     80       2.00000          -0.718053          -19.53920
+     81       2.00000          -0.698944          -19.01922
+     82       2.00000          -0.696614          -18.95582
+     83       2.00000          -0.690369          -18.78589
+     84       2.00000          -0.687519          -18.70835
+     85       2.00000          -0.671424          -18.27036
+     86       2.00000          -0.667288          -18.15784
+     87       2.00000          -0.657806          -17.89980
+     88       2.00000          -0.651660          -17.73258
+     89       2.00000          -0.647694          -17.62466
+     90       2.00000          -0.640255          -17.42223
+     91       2.00000          -0.629700          -17.13501
+     92       2.00000          -0.624365          -16.98982
+     93       2.00000          -0.618587          -16.83261
+     94       2.00000          -0.615970          -16.76140
+     95       2.00000          -0.609428          -16.58337
+     96       2.00000          -0.608180          -16.54943
+     97       2.00000          -0.595558          -16.20596
+     98       2.00000          -0.594414          -16.17482
+     99       2.00000          -0.589037          -16.02851
+    100       2.00000          -0.585805          -15.94057
+    101       2.00000          -0.581881          -15.83378
+    102       2.00000          -0.577402          -15.71189
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+    105       2.00000          -0.571249          -15.54447
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+    107       2.00000          -0.565330          -15.38342
+    108       2.00000          -0.563119          -15.32325
+    109       2.00000          -0.561166          -15.27009
+    110       2.00000          -0.554412          -15.08631
+    111       2.00000          -0.552828          -15.04323
+    112       2.00000          -0.547927          -14.90986
+    113       2.00000          -0.546230          -14.86366
+    114       2.00000          -0.544102          -14.80577
+    115       2.00000          -0.542015          -14.74899
+    116       2.00000          -0.539914          -14.69180
+    117       2.00000          -0.538531          -14.65417
+    118       2.00000          -0.537777          -14.63366
+    119       2.00000          -0.536041          -14.58641
+    120       2.00000          -0.531694          -14.46813
+    121       2.00000          -0.525429          -14.29765
+    122       2.00000          -0.524211          -14.26450
+    123       2.00000          -0.517975          -14.09483
+    124       2.00000          -0.515601          -14.03022
+    125       2.00000          -0.513904          -13.98405
+    126       2.00000          -0.511048          -13.90633
+    127       2.00000          -0.507527          -13.81051
+    128       2.00000          -0.504324          -13.72335
+    129       2.00000          -0.502300          -13.66828
+    130       2.00000          -0.499330          -13.58746
+    131       2.00000          -0.496180          -13.50176
+    132       2.00000          -0.489499          -13.31996
+    133       2.00000          -0.488237          -13.28560
+    134       2.00000          -0.486178          -13.22959
+    135       2.00000          -0.484908          -13.19501
+    136       2.00000          -0.475476          -12.93835
+    137       2.00000          -0.474518          -12.91229
+    138       2.00000          -0.471999          -12.84374
+    139       2.00000          -0.461539          -12.55912
+    140       2.00000          -0.460155          -12.52145
+    141       2.00000          -0.455668          -12.39936
+    142       2.00000          -0.451575          -12.28797
+    143       2.00000          -0.443696          -12.07359
+    144       2.00000          -0.442908          -12.05213
+    145       2.00000          -0.413375          -11.24852
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+    262       0.00000           0.246306            6.70232
+    263       0.00000           0.251907            6.85473
+    264       0.00000           0.254971            6.93812
+    265       0.00000           0.256905            6.99073
+    266       0.00000           0.262480            7.14244
+    267       0.00000           0.268584            7.30853
+    268       0.00000           0.272573            7.41709
+    269       0.00000           0.278542            7.57951
+    270       0.00000           0.281217            7.65230
+    271       0.00000           0.285217            7.76115
+    272       0.00000           0.290345            7.90070
+    273       0.00000           0.296025            8.05524
+    274       0.00000           0.299556            8.15132
+    275       0.00000           0.304424            8.28381
+    276       0.00000           0.307943            8.37954
+    277       0.00000           0.314073            8.54635
+    278       0.00000           0.317733            8.64596
+    279       0.00000           0.325855            8.86697
+    280       0.00000           0.336064            9.14475
+    281       0.00000           0.338592            9.21355
+    282       0.00000           0.341327            9.28797
+    283       0.00000           0.344301            9.36891
+    284       0.00000           0.352272            9.58580
+    285       0.00000           0.354781            9.65407
+    286       0.00000           0.360328            9.80502
+    287       0.00000           0.366985            9.98616
+    288       0.00000           0.369029           10.04178
+    289       0.00000           0.374200           10.18250
+    290       0.00000           0.377997           10.28581
+    291       0.00000           0.385679           10.49486
+    292       0.00000           0.386658           10.52151
+    293       0.00000           0.391999           10.66685
+    294       0.00000           0.393479           10.70710
+    295       0.00000           0.397422           10.81440
+    296       0.00000           0.407119           11.07828
+    297       0.00000           0.409720           11.14904
+    298       0.00000           0.415540           11.30742
+    299       0.00000           0.416795           11.34158
+    300       0.00000           0.425412           11.57604
+    301       0.00000           0.433199           11.78796
+    302       0.00000           0.441122           12.00354
+    303       0.00000           0.443519           12.06877
+    304       0.00000           0.452621           12.31645
+    305       0.00000           0.454327           12.36286
+    306       0.00000           0.456529           12.42280
+    307       0.00000           0.467803           12.72956
+    308       0.00000           0.476084           12.95492
+    309       0.00000           0.489280           13.31398
+    310       0.00000           0.493340           13.42447
+    311       0.00000           0.496580           13.51262
+    312       0.00000           0.501827           13.65541
+    313       0.00000           0.507609           13.81274
+    314       0.00000           0.513967           13.98575
+    315       0.00000           0.518333           14.10455
+    316       0.00000           0.523699           14.25058
+    317       0.00000           0.526803           14.33504
+    318       0.00000           0.535654           14.57588
+    319       0.00000           0.538867           14.66332
+    320       0.00000           0.542955           14.77456
+    321       0.00000           0.551232           14.99979
+    322       0.00000           0.555446           15.11445
+    323       0.00000           0.556878           15.15341
+    324       0.00000           0.559899           15.23564
+    325       0.00000           0.564141           15.35105
+    326       0.00000           0.576358           15.68350
+    327       0.00000           0.578279           15.73577
+    328       0.00000           0.581121           15.81311
+    329       0.00000           0.583596           15.88046
+    330       0.00000           0.591635           16.09920
+    331       0.00000           0.599846           16.32264
+    332       0.00000           0.601554           16.36912
+    333       0.00000           0.607532           16.53178
+    334       0.00000           0.609803           16.59357
+    335       0.00000           0.619228           16.85005
+    336       0.00000           0.620590           16.88711
+    337       0.00000           0.625116           17.01026
+    338       0.00000           0.634424           17.26354
+    339       0.00000           0.640573           17.43087
+    340       0.00000           0.648548           17.64790
+    341       0.00000           0.653410           17.78019
+    342       0.00000           0.657171           17.88252
+    343       0.00000           0.659958           17.95836
+    344       0.00000           0.667478           18.16299
+    345       0.00000           0.673558           18.32844
+    346       0.00000           0.679418           18.48789
+    347       0.00000           0.688796           18.74309
+    348       0.00000           0.692715           18.84973
+    349       0.00000           0.695851           18.93506
+    350       0.00000           0.701092           19.07768
+    351       0.00000           0.708404           19.27665
+    352       0.00000           0.715275           19.46362
+    353       0.00000           0.716666           19.50149
+    354       0.00000           0.721344           19.62878
+    355       0.00000           0.728669           19.82809
+    356       0.00000           0.729364           19.84702
+    357       0.00000           0.740054           20.13788
+    358       0.00000           0.742226           20.19699
+    359       0.00000           0.754373           20.52753
+    360       0.00000           0.757736           20.61905
+
+  What follows are estimated values for band gap, HOMO, LUMO, etc.
+  | They are estimated on a discrete k-point grid and not necessarily exact.
+  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+  Highest occupied state (VBM) at     -9.05393214 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -5.78706096 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      3.26687118 eV between HOMO at k-point 2 and LUMO at k-point 4
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      3.31656594 eV for k_point 7 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+  Calculating total energy contributions from superposition of free atom densities.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -1216.58799885 Ha      -33105.04381487 eV
+  | XC energy correction          :        -276.38843470 Ha       -7520.91196784 eV
+  | XC potential correction       :         355.25341184 Ha        9666.93718453 eV
+  | Free-atom electrostatic energy:        -924.00577154 Ha      -25143.47632955 eV
+  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :       -2061.72879325 Ha      -56102.49492773 eV
+  | Total energy, T -> 0          :       -2061.72879325 Ha      -56102.49492773 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :       -2061.72879325 Ha      -56102.49492773 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :        2042.88173536 Ha       55589.64038895 eV
+  | Electrostatic energy          :       -3828.22209391 Ha     -104171.22334884 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
+  | Sum of eigenvalues per atom                           :        -413.81304769 eV
+  | Total energy (T->0) per atom                          :        -701.28118660 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :        -701.28118660 eV
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:           80
+
+  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. initialization               :        2.680 s           9.656 s
+  | Boundary condition initialization          :        0.679 s           2.284 s
+  | Integration                                :        0.418 s           1.640 s
+  | Solution of K.-S. eqns.                    :        0.754 s           2.285 s
+  | Grid partitioning                          :        0.437 s           0.829 s
+  | Preloading free-atom quantities on grid    :        0.012 s           0.414 s
+  | Free-atom superposition energy             :        0.033 s           0.032 s
+  | Total energy evaluation                    :        0.004 s           0.188 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage:
+  |   Minimum:       13.117 MB (on task  56)
+  |   Maximum:       13.158 MB (on task   0)
+  |   Average:       13.136 MB
+  | Peak value for overall tracked memory usage:
+  |   Minimum:       29.132 MB (on task  56 after allocating temp_ham_ovlp)
+  |   Maximum:       29.173 MB (on task   0 after allocating temp_ham_ovlp)
+  |   Average:       29.151 MB
+  | Largest tracked array allocation so far:
+  |   Minimum:        8.008 MB (overlap_matrix on task   0)
+  |   Maximum:        8.008 MB (overlap_matrix on task   0)
+  |   Average:        8.008 MB
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
+  SCF    1 :  0.60E-02 |  0.14E+01 |   0.30E+03 |  0.20E+02 |             . |        1.054 s |        3.026 s
+  SCF    2 :  0.28E-01 |  0.98E+00 |   0.59E+03 |  0.17E+02 |             . |        0.888 s |        1.170 s
+  SCF    3 :  0.39E-01 |  0.42E+00 |   0.12E+03 |  0.14E+01 |             . |        0.885 s |        0.878 s
+  SCF    4 :  0.38E-01 |  0.11E+00 |   0.58E+01 |  0.87E-01 |             . |        0.873 s |        0.863 s
+  SCF    5 :  0.34E-01 |  0.50E-01 |  -0.20E+02 |  0.39E-01 |             . |        0.873 s |        0.855 s
+  SCF    6 :  0.30E-01 |  0.24E-01 |  -0.27E+01 |  0.61E-02 |             . |        0.869 s |        0.849 s
+  SCF    7 :  0.26E-01 |  0.80E-02 |   0.28E+01 |  0.13E-02 |             . |        0.868 s |        0.866 s
+  SCF    8 :  0.21E-01 |  0.31E-02 |   0.29E+00 |  0.84E-03 |             . |        0.868 s |        0.849 s
+  SCF    9 :  0.14E-01 |  0.16E-02 |   0.55E+00 |  0.87E-04 |             . |        0.869 s |        0.856 s
+  SCF   10 :  0.53E-02 |  0.57E-03 |  -0.48E-01 |  0.14E-03 |             . |        0.866 s |        0.851 s
+  SCF   11 :  0.75E-03 |  0.21E-03 |  -0.97E-02 |  0.51E-04 |             . |        0.869 s |        0.850 s
+  SCF   12 : -0.38E-03 |  0.73E-04 |  -0.21E-01 |  0.37E-04 |             . |        0.869 s |        0.855 s
+  SCF   13 : -0.10E-02 |  0.41E-04 |   0.82E-02 |  0.65E-05 |             . |        0.867 s |        0.852 s
+  SCF   14 : -0.12E-02 |  0.16E-04 |  -0.37E-02 |  0.73E-05 |             . |        0.866 s |        0.852 s
+  SCF   15 : -0.13E-02 |  0.54E-05 |  -0.44E-03 |  0.12E-05 |             . |        0.868 s |        0.866 s
+  SCF   16 : -0.13E-02 |  0.31E-05 |  -0.49E-03 |  0.70E-06 |      0.49E+01 |        1.019 s |        1.028 s
+  SCF   17 : -0.13E-02 |  0.11E-05 |  -0.32E-03 |  0.39E-06 |      0.27E-04 |        1.966 s |        2.067 s
+
+  Total energy components:
+  | Sum of eigenvalues            :       -1179.94621800 Ha      -32107.97022734 eV
+  | XC energy correction          :        -281.06038670 Ha       -7648.04225016 eV
+  | XC potential correction       :         361.24278304 Ha        9829.91626706 eV
+  | Free-atom electrostatic energy:        -924.00577154 Ha      -25143.47632955 eV
+  | Hartree energy correction     :         -36.55677571 Ha        -994.76047994 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :       -2060.32636891 Ha      -56064.33301993 eV
+  | Total energy, T -> 0          :       -2060.32636891 Ha      -56064.33301993 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :       -2060.32636891 Ha      -56064.33301993 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :        2052.61911666 Ha       55854.60801549 eV
+  | Electrostatic energy          :       -3831.88509887 Ha     -104270.89878526 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.46403393 Ha          12.62700556 eV
+  | Sum of eigenvalues per atom                           :        -401.34962784 eV
+  | Total energy (T->0) per atom                          :        -700.80416275 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :        -700.80416275 eV
+  What follows are estimated values for band gap, HOMO, LUMO, etc.
+  | They are estimated on a discrete k-point grid and not necessarily exact.
+  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+  Highest occupied state (VBM) at     -6.65534586 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -3.66439309 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      2.99095277 eV between HOMO at k-point 2 and LUMO at k-point 4
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      3.07233697 eV for k_point 1 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Self-consistency cycle converged.
+
+
+  |   0.000000    498.261    407.329    486.229     -7.376     18.210     -7.193
+  |   0.003624    498.240    407.310    486.206     -7.376     18.209     -7.193
+  |   0.019427    497.656    406.795    485.574     -7.364     18.204     -7.184
+  |   0.049278    494.390    403.917    482.043     -7.297     18.176     -7.132
+  |   0.095887    483.916    394.706    470.710     -7.084     18.075     -6.964
+  |   0.163858    458.553    372.519    443.253     -6.572     17.770     -6.539
+  |   0.260739    408.297    329.163    389.100     -5.568     16.881     -5.641
+  |   0.399006    326.191    260.582    302.945     -3.979     14.500     -4.107
+  |   0.600000    219.891    176.559    198.802     -2.132      9.728     -2.206
+  |   0.902242    120.192    101.011    109.054     -0.771      4.262     -0.769
+  |   1.380693     55.361     50.084     52.124     -0.188      1.157     -0.177
+  |   2.197021     22.537     21.567     21.944     -0.034      0.213     -0.030
+  |   3.754417      7.838      7.716      7.764     -0.004      0.027     -0.004
+  |   7.305481      2.084      2.075      2.079     -0.000      0.002     -0.000
+  |  18.530638      0.325      0.324      0.324     -0.000      0.000     -0.000
+  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
+  | ATOM   1  C   38.329402         10.622095
+  | ATOM   2  H    2.193707          2.308729
+  | ATOM   3  H    1.841350          2.077332
+  | ATOM   4  H    1.858780          2.065925
+  | ATOM   5  C   40.686215         11.202510
+  | ATOM   6  O   12.365996          4.493028
+  | ATOM   7  N   21.609468          6.753723
+  | ATOM   8  H    2.192956          2.323627
+  | ATOM   9  C   37.560864         10.307989
+  | ATOM  10  C   29.576173          8.705861
+  | ATOM  11  H    2.061145          2.190526
+  | ATOM  12  C   32.278180          9.238885
+  | ATOM  13  H    2.169728          2.339190
+  | ATOM  14  C   30.515995          8.775754
+  | ATOM  15  H    2.222806          2.400139
+  | ATOM  16  C   29.550400          8.636848
+  | ATOM  17  H    2.124976          2.243878
+  | ATOM  18  C   35.314808          9.927673
+  | ATOM  19  O   14.732531          5.183652
+  | ATOM  20  H    3.713798          3.340380
+  | ATOM  21  C   38.930656         10.661173
+  | ATOM  22  H    1.958701          2.164390
+  | ATOM  23  H    2.145180          2.261464
+  | ATOM  24  H    2.118074          2.230657
+  | ATOM  25  C   43.728955         11.660408
+  | ATOM  26  O   13.265519          4.714215
+  | ATOM  27  N   22.054693          6.787825
+  | ATOM  28  H    2.370589          2.422418
+  | ATOM  29  C   38.369553         10.421734
+  | ATOM  30  C   31.341823          8.941062
+  | ATOM  31  H    2.241580          2.374156
+  | ATOM  32  C   30.489246          8.789441
+  | ATOM  33  H    2.168568          2.320455
+  | ATOM  34  C   28.032108          8.320529
+  | ATOM  35  H    2.137556          2.295499
+  | ATOM  36  C   32.394814          9.314191
+  | ATOM  37  H    2.235186          2.357721
+  | ATOM  38  C   34.926112          9.859807
+  | ATOM  39  O   13.275747          4.740505
+  | ATOM  40  H    3.025731          2.962274
+  | ATOM  41  C   36.831014         10.303176
+  | ATOM  42  H    2.142516          2.312223
+  | ATOM  43  H    2.218075          2.356493
+  | ATOM  44  H    1.733448          1.954405
+  | ATOM  45  C   41.570241         11.326116
+  | ATOM  46  O   12.517364          4.497177
+  | ATOM  47  N   20.783166          6.508009
+  | ATOM  48  H    2.130199          2.290237
+  | ATOM  49  C   39.257969         10.712979
+  | ATOM  50  C   32.603571          9.262643
+  | ATOM  51  H    2.669259          2.646827
+  | ATOM  52  C   30.611389          8.768968
+  | ATOM  53  H    2.411079          2.419782
+  | ATOM  54  C   30.578100          8.789201
+  | ATOM  55  H    2.228564          2.349039
+  | ATOM  56  C   31.021520          8.928049
+  | ATOM  57  H    2.508168          2.549130
+  | ATOM  58  C   34.302469          9.740901
+  | ATOM  59  O   15.062282          5.273810
+  | ATOM  60  H    3.962366          3.476671
+  | ATOM  61  C   41.513396         11.106860
+  | ATOM  62  H    1.837785          2.030713
+  | ATOM  63  H    2.445322          2.455281
+  | ATOM  64  H    2.346627          2.438576
+  | ATOM  65  C   41.170977         11.251098
+  | ATOM  66  O   12.053430          4.366126
+  | ATOM  67  N   21.597278          6.764019
+  | ATOM  68  H    2.181214          2.298266
+  | ATOM  69  C   37.348898         10.274809
+  | ATOM  70  C   29.639328          8.601909
+  | ATOM  71  H    2.141975          2.308995
+  | ATOM  72  C   31.348927          8.976397
+  | ATOM  73  H    2.321985          2.430702
+  | ATOM  74  C   29.755360          8.631052
+  | ATOM  75  H    2.198048          2.312669
+  | ATOM  76  C   33.290487          9.460075
+  | ATOM  77  H    2.336105          2.399619
+  | ATOM  78  C   35.466435          9.967879
+  | ATOM  79  O   15.104752          5.280899
+  | ATOM  80  H    3.754842          3.380148
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  -0.867090E-02 -0.744062E-02 -0.525178E-02 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.535218E-15  0.892031E-15 -0.111504E-14 eV/A
+
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.560695144946545E+05 eV
+  | Total energy corrected        :         -0.560695144946545E+05 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -0.560695144946545E+05 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |    1         -0.106809122805205E+01         -0.919127376647899E+00          0.272073199564225E+00
+  |    2          0.122462269181985E+01         -0.241738023327367E+00         -0.112342294438372E+01
+  |    3          0.124907684679395E+00         -0.106123036964238E-01         -0.160037748165144E-01
+  |    4          0.257674138636629E+00          0.103404263493655E+01          0.452412043351178E-01
+  |    5         -0.168385279756752E+00         -0.755121086725944E+00          0.153409618818324E+00
+  |    6         -0.853607395022434E-01          0.307226799665742E+00          0.474056905356102E+00
+  |    7         -0.103118766210094E+01          0.785809869383314E-01          0.407653778323029E+00
+  |    8          0.726289682360874E+00          0.308032358576728E+00          0.532180667742741E+00
+  |    9         -0.977601930119777E+00          0.959648912950534E+00         -0.730303062346001E+00
+  |   10          0.115613403466863E+01         -0.565580473376718E-01          0.158623619350306E+00
+  |   11         -0.715950318033026E+00          0.255112355582904E+00         -0.188367348602681E-01
+  |   12          0.886872678614963E+00         -0.537685233882981E+00         -0.109641215047525E+00
+  |   13         -0.581513899727279E+00         -0.374422594180114E-01         -0.801509929394833E+00
+  |   14          0.618208603271121E+00         -0.160475980910001E+00          0.420624088056479E+00
+  |   15          0.204478043428360E+00          0.262638747812372E+00          0.679214561501065E+00
+  |   16         -0.121495193045731E+01          0.284402719241120E+00         -0.167085602884532E+01
+  |   17          0.542157667488150E+00         -0.317497664413721E+00         -0.205055716546080E+00
+  |   18          0.513172410772754E+00         -0.103843714033176E+01          0.105740348464407E+01
+  |   19         -0.127756707031288E+01          0.716952574833241E+00          0.157378576143963E+00
+  |   20          0.638690944430008E+00          0.397784737444689E+00          0.767046265371771E-01
+  |   21          0.127443417618567E+00          0.846269251492144E+00          0.365540320952277E+00
+  |   22          0.538680209985309E-01         -0.597311501841116E+00          0.130037814821537E+00
+  |   23         -0.346077032276786E+00         -0.178625152679549E+00          0.691554430431929E+00
+  |   24          0.102546304203718E+01         -0.688385711669074E-01         -0.112129684828496E+00
+  |   25          0.152281023742840E+00         -0.319290608486104E+00          0.897210213877787E+00
+  |   26         -0.147130412159783E+01          0.501897299056293E-01         -0.928407567210561E+00
+  |   27         -0.275236413695448E+00         -0.207415799909557E+00         -0.535362372148947E+00
+  |   28         -0.783348596977911E-01          0.154940235301174E+00         -0.147192115653273E-01
+  |   29          0.139725148648290E+01         -0.566960559968957E+00          0.548224125169387E-02
+  |   30          0.510716647959104E+00          0.741105754036924E+00          0.484750302854826E+00
+  |   31         -0.142531707435193E+00          0.646142560315794E-01         -0.278145704056032E+00
+  |   32         -0.158577053855681E+00          0.419353334273478E-01         -0.969676884361321E+00
+  |   33         -0.805064302317950E+00         -0.270825242298288E+00          0.621631265499787E-01
+  |   34          0.163902566604467E+00          0.758055547490192E+00         -0.522238151437708E-01
+  |   35          0.983764367117557E-01          0.455109097709845E+00         -0.383887095385750E+00
+  |   36         -0.264596630620495E+01         -0.169999651908785E+00         -0.137743796985963E+01
+  |   37          0.119967046608793E+01         -0.261474182947902E+00          0.734459479798190E+00
+  |   38          0.229790583835223E+01          0.502498810616074E+00          0.951316015632237E+00
+  |   39          0.708056286480524E+00         -0.307706754413760E+00          0.969940470482034E-01
+  |   40         -0.131151498049319E+01         -0.539951860329672E+00          0.901715356614622E+00
+  |   41          0.141759480510658E+01         -0.993904613807767E+00          0.386249548760834E+00
+  |   42         -0.324212699401639E+00          0.244624382118252E-02          0.183410620698241E+00
+  |   43         -0.387234941074752E+00          0.802350575777922E+00         -0.216492149047368E+00
+  |   44         -0.871740598696381E+00         -0.555298321454810E-01         -0.364947787188703E+00
+  |   45          0.118234958019478E+01         -0.475442796143090E+00         -0.119065726559089E+01
+  |   46         -0.126222561799843E+01         -0.146237427936361E+00          0.399638143453151E+00
+  |   47          0.155364432994253E+01          0.159242362721199E+01          0.193112562259881E+01
+  |   48         -0.110231591257826E+01         -0.219070264098849E+00         -0.386607743265802E+00
+  |   49         -0.520018451261871E+00          0.593597155387534E+00          0.117352181130210E+01
+  |   50          0.489020791534294E+00         -0.111182149639966E+01         -0.204620330060242E+01
+  |   51          0.337083128568662E+00          0.366580176986297E+00          0.189478886552747E+01
+  |   52         -0.586001010457151E+00          0.159681141475895E+01          0.212065979680521E+01
+  |   53          0.596041323555142E+00         -0.691848200072377E+00         -0.573697570702968E+00
+  |   54          0.604373884330777E+00         -0.112202133775528E+01         -0.158648624578534E+01
+  |   55         -0.145131361427798E+00         -0.469620468376375E-01          0.150061164993216E-01
+  |   56         -0.606215360761784E-01          0.259687343486744E+00          0.153631672254155E+01
+  |   57         -0.176675788957622E-01          0.409046604139268E-01         -0.825246262207559E+00
+  |   58          0.123518508767970E+00         -0.962383427063631E+00         -0.172121594038145E+01
+  |   59         -0.186243054063312E+01         -0.228040823589807E+00         -0.166033293609864E+01
+  |   60          0.326695477828412E+00          0.299240202438932E+00          0.801669636042009E+00
+  |   61          0.119229067616647E+00         -0.114615997485711E+01         -0.829311019435911E+00
+  |   62         -0.621368334319315E-01          0.223122303619059E+00          0.633053571487410E-01
+  |   63          0.159404674486264E+00          0.156187131546048E+01          0.121911466748287E+00
+  |   64         -0.105976779571693E+00         -0.212850210978797E+00         -0.316541039321370E+00
+  |   65          0.101096408237307E+01          0.261276911428550E+00         -0.807641035207523E+00
+  |   66         -0.160149955773182E+00         -0.448793625278248E+00          0.765725823026266E+00
+  |   67         -0.188354978506738E+01          0.104503335713100E+00         -0.765791800569614E+00
+  |   68          0.960509639316951E+00         -0.245330259871862E+00          0.749542626886749E+00
+  |   69          0.113509338863606E+00          0.164124344127255E+00          0.726032962053104E+00
+  |   70         -0.446457778811821E+00         -0.226388976410596E+00         -0.984973178799647E-01
+  |   71          0.102319994152775E+01          0.195686921169103E-01          0.561843731683569E+00
+  |   72          0.525490953881752E+00          0.105208951709148E+01         -0.162520063365894E+01
+  |   73         -0.107877531292066E+01         -0.191262057005614E+00         -0.163345708225828E+00
+  |   74         -0.200932912242005E+01         -0.685622458620849E+00         -0.193549790539682E+01
+  |   75          0.596020211691557E-01          0.436094420653546E+00         -0.257580515106171E-01
+  |   76          0.176257673032144E+01         -0.434643046839676E-01          0.205855048168615E+01
+  |   77         -0.735838920851798E+00         -0.430026328481187E+00         -0.272325935100106E-01
+  |   78          0.228748916206283E+00         -0.730601836563465E+00          0.140725107076844E+01
+  |   79          0.164871526084628E+01         -0.606015072634198E+00         -0.415713553541146E+00
+  |   80         -0.893384696698164E+00          0.987039289391242E+00          0.257699485493099E+00
+
+  Save eigenvectors for extrapolation
+  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this force evaluation             :       24.862 s          37.518 s
+
+------------------------------------------------------------
+  Molecular dynamics: Attempting to update all nuclear coordinates.
+
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  -0.535218E-15  0.892031E-15 -0.111504E-14 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.535218E-15  0.892031E-15 -0.111504E-14 eV/A
+------------------------------------------------------------
+  Advancing structure using Born-Oppenheimer Molecular Dynamics:
+  Complete information for previous time-step:
+  | Time step number          :        0
+  | Simulation time           :           0.000000000000000E+00 ps
+  | Electronic free energy    :          -0.560695144946545E+05 eV
+  | Temperature (nuclei)      :           0.321724556412086E+03 K
+  | Nuclear kinetic energy    :           0.332689302994484E+01 eV
+  | Total energy (el.+nuc.)   :          -0.560661876016245E+05 eV
+------------------------------------------------------------
+  Atomic structure (and velocities) as used in the preceding time step:
+                      x [A]             y [A]             z [A]       Atom
+   atom               8.29293754        5.27190891        9.62937442  C
+     velocity           2.18158600         -1.27932248          7.00887289
+   atom               7.33069505        5.53810186       10.19766714  H
+     velocity          -9.98281618         -1.15425675          3.71315866
+   atom               8.96627877        4.77911988       10.34484130  H
+     velocity         -27.41907565         -0.62296928        -10.99074435
+   atom               8.80911482        6.12558095        9.23157592  H
+     velocity          -1.83782407          6.38185211        -10.14595614
+   atom               8.05020680        4.37243418        8.41711620  C
+     velocity          -4.30178443         -2.87727996          1.19521790
+   atom               6.89759325        4.09787999        8.00042893  O
+     velocity          -1.96364956         -7.13625510         -1.24222913
+   atom               9.13960961        3.81674904        7.78502563  N
+     velocity          -0.96024110         -3.54674786          0.50666473
+   atom              10.05601854        3.92326863        8.19369923  H
+     velocity          -0.45016610        -10.01875083        -12.51000574
+   atom               9.08491332        2.93453125        6.69282610  C
+     velocity          -1.47900619          2.87753975         -1.38808715
+   atom               7.93636645        2.87853318        5.86202303  C
+     velocity           2.46543868          0.36525061         -1.80217029
+   atom               7.09383780        3.45023554        6.16886320  H
+     velocity          13.78702019        -30.49745347         26.82043819
+   atom               7.92510822        2.14867165        4.68811937  C
+     velocity           2.82303352          3.15239122          0.80349085
+   atom               6.98649912        2.07461620        4.18639131  H
+     velocity         -14.42981376         -1.09953739          7.88555105
+   atom               3.13684267        2.26561795        6.26252952  C
+     velocity           7.54156122         -4.27521468        -11.64651675
+   atom               4.09283802        2.30198615        6.76115835  H
+     velocity         -19.61747620         17.85074060        -13.67055746
+   atom               3.11969765        1.46235801        5.15522863  C
+     velocity          -2.88645059          1.70129129          8.68857153
+   atom               3.98643618        0.89088980        4.90727085  H
+     velocity         -17.08188439        -11.13116591        -27.86653156
+   atom               9.06892392        1.42011164        4.28114451  C
+     velocity          -2.58359630         -5.75312141          4.99006316
+   atom               1.93401740        0.50386713        3.26133643  O
+     velocity          -1.82241898         -1.18631109          4.66723335
+   atom               2.78622327        0.02890379        3.02717988  H
+     velocity          16.09521539         20.13564700        -34.50550395
+   atom               6.29084191        0.32493529        7.47065695  C
+     velocity          -1.61529859         -1.50929890         -1.04600307
+   atom               6.29618876        8.79862250        6.81117645  H
+     velocity           5.24145376        -14.06283298         16.17270511
+   atom               6.87856183        1.08682910        6.90487715  H
+     velocity          -2.41125343        -20.16312917          5.29897186
+   atom               5.20741875        0.62410307        7.57806668  H
+     velocity         -12.38512805          5.82260629         25.88690841
+   atom               6.87904440        9.31823903        8.86080685  C
+     velocity           2.63153484          7.33486322          1.97195324
+   atom               8.09395010        0.02425813        9.23912877  O
+     velocity           4.65583838          6.05669952          0.37996258
+   atom               5.87039738        8.89945135        9.70667517  N
+     velocity           7.29492498         -7.32598337          4.68949097
+   atom               4.94936691        8.93184186        9.25848331  H
+     velocity          -3.16106225         -9.37690636         20.63396373
+   atom               5.82080421        8.04373232       10.83649183  C
+     velocity          -5.25309940         -1.36415071          3.08389785
+   atom              11.75753944        7.25892782       11.10603965  C
+     velocity          -1.42495837          1.80426315          2.63968832
+   atom              10.82456386        7.40207644       10.57681165  H
+     velocity          -0.63634166        -19.37843312        -32.06745868
+   atom               6.27799525        6.36152006        0.57401453  C
+     velocity          12.16889501         -5.05836685          0.87924569
+   atom               5.46069481        5.70837511        0.78634271  H
+     velocity         -17.95133788          9.49397055        -10.61088056
+   atom               1.46317075        7.81160556        0.01169187  C
+     velocity           0.85281339          4.25901227         -0.65717483
+   atom               7.89789145        8.37509536       11.43711342  H
+     velocity          18.61435961        -23.38735721        -18.46485092
+   atom               1.52851029        6.91568720        1.05764943  C
+     velocity          13.88784612          2.32729201         -1.30161062
+   atom               2.37359578        6.83494017        1.67811914  H
+     velocity         -14.39462967         18.58750513         20.70489400
+   atom               7.43830456        6.13452054        1.26447245  C
+     velocity          -0.56471936         -0.11167299         -4.34291364
+   atom               7.56969287        5.18682216        2.21843523  O
+     velocity          -4.87410732         -2.83437978          9.14353352
+   atom               6.68142674        5.00000050        2.54295482  H
+     velocity         -10.27346595         -5.21894607         -1.90854806
+   atom               3.80773376        3.82860971        2.22032077  C
+     velocity          -0.74164625         -5.64011087         -6.99683110
+   atom               4.39157362        4.10443524        1.32363527  H
+     velocity           6.58861019        -11.32891910         12.85235675
+   atom               4.22090745        2.81600876        2.51729460  H
+     velocity          11.41611693         12.96444791         15.16984982
+   atom               2.76372071        3.70637610        2.01683051  H
+     velocity          -3.48840371          5.87130682         20.83595789
+   atom               4.08545206        4.78322297        3.35056015  C
+     velocity          -7.91581135         -8.18298571          2.38565995
+   atom               5.27071195        5.18618669        3.53981266  O
+     velocity          -1.16816401         -5.41055392          5.35940862
+   atom               2.99342863        5.12534747        4.05044959  N
+     velocity          -4.93181796          2.99672232         -8.85881913
+   atom               2.10592360        4.80311445        3.73273061  H
+     velocity          -9.41110839        -12.04264731          8.12018923
+   atom               3.06174175        6.05383817        5.16201811  C
+     velocity           2.97904104          5.60056503         -6.38568282
+   atom               9.26461851        7.17705610        5.22598297  C
+     velocity           3.56752684          0.36781841          6.24756148
+   atom               8.67551049        7.29098125        4.23915011  H
+     velocity          16.69348220        -15.50867100         -3.13925496
+   atom               9.36028671        8.07017227        6.28647182  C
+     velocity          -0.92983368         -0.94227519         -5.98328429
+   atom               8.64860437        8.92825004        6.41446909  H
+     velocity         -20.58335917         -3.88665702         -5.20205593
+   atom               3.90753134        5.88095223        6.28836830  C
+     velocity          10.04723584          1.58208205         -6.15662781
+   atom               4.59582246        5.02933345        6.29183232  H
+     velocity          -9.15547173          8.18676461        -15.08397871
+   atom               4.01871067        6.77818567        7.32535569  C
+     velocity           0.20716129         10.22182050         10.29024765
+   atom               4.61305468        6.53598065        8.23817205  H
+     velocity          19.15554853         28.35783604          8.90859863
+   atom              10.27789687        7.90957278        7.40951662  C
+     velocity          -4.10955882          6.34485352         -1.81608499
+   atom              10.45962786        8.74770111        8.49659389  O
+     velocity           1.82715665         -3.55397579         -6.30818679
+   atom               9.52245095        9.15299633        8.58371228  H
+     velocity           1.27881395         41.51916626        -15.64437417
+   atom               5.64249869        8.35952335        4.10973836  C
+     velocity          -3.10474372         -2.02297566         -2.68774659
+   atom               6.73565000        8.29107716        4.22285841  H
+     velocity         -19.11022564          5.80710496        -12.92724180
+   atom               5.30097788        7.25647132        4.03456864  H
+     velocity         -18.64405954         13.14105019        -20.63290981
+   atom               5.23055537        8.83919134        5.01386194  H
+     velocity          -7.56572285          1.60702064          7.90609259
+   atom               5.30021790        9.11363191        2.82143544  C
+     velocity           1.84503045          4.91306441          0.90344251
+   atom               4.16309834        9.17534518        2.29961764  O
+     velocity          -6.89525552         -5.17342774         -2.56775059
+   atom               6.34272249        0.41183818        2.16159240  N
+     velocity           5.14859374          1.14505334         -2.40594841
+   atom               7.29636779        0.29457085        2.44542538  H
+     velocity          34.82042300         19.33572623          3.05493612
+   atom               6.23720656        1.23564459        0.98100653  C
+     velocity          -0.32161926          6.56439213         -0.65730740
+   atom               0.30755741        1.92606045        0.59197888  C
+     velocity          -2.63768894          1.78447348         -3.49888098
+   atom               1.21529987        1.70967620        1.09843483  H
+     velocity          -4.90626005         21.94276371          8.36234957
+   atom               5.83072511        2.81066175       11.14551354  C
+     velocity          -4.62005399          1.35917731         -8.11919409
+   atom               6.82610367        3.29668873       10.95169880  H
+     velocity         -21.04293349         14.54352266          7.75882488
+   atom               5.09887044        1.51004692        0.25154430  C
+     velocity           0.98895233          2.00971126         -4.22267493
+   atom               4.21520129        0.90153396        0.47832675  H
+     velocity          -8.44294915         20.16032827         -6.85914248
+   atom              10.58723131        2.30970419       10.64394231  C
+     velocity           1.79175373          0.71971161          1.95307447
+   atom               9.72309636        2.49222178       10.03310957  H
+     velocity         -14.31569388        -11.65540870        -14.51633726
+   atom              11.74512111        3.02881588       10.30353037  C
+     velocity          -2.39466968          5.36846762          0.98911929
+   atom               4.60691053        3.88352110        9.23882031  O
+     velocity          -0.24593756         -2.79505969          8.71475908
+   atom               5.55179961        3.82421945        8.79428952  H
+     velocity          -7.11352747         -4.93752059         17.85500239
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency loop: Re-initialization.
+
+  Date     :  20191115, Time     :  203045.474
+------------------------------------------------------------
+  Extrapolating wavefunction / Hamiltonian for scf reinitialization.
+
+  Initializing index lists of integration centers etc. from given atomic structure:
+  Mapping all atomic coordinates to central unit cell.
+
+  Initializing the k-points
+          Using symmetry for reducing the k-points
+  | k-points reduced from:        8 to        8
+  | Number of k-points                             :         8
+  The eigenvectors in the calculations are REAL.
+  | Number of basis functions in the Hamiltonian integrals :      5409
+  | Number of basis functions in a single unit cell        :       796
+  | Number of centers in hartree potential         :      2580
+  | Number of centers in hartree multipole         :      1844
+  | Number of centers in electron density summation:      1434
+  | Number of centers in basis integrals           :      1514
+  | Number of centers in integrals                 :       698
+  | Number of centers in hamiltonian               :      1436
+  | Consuming          5 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :         175
+  | Number of super-cells (after PM_index) [n_cells]             :          42
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049566
+  Partitioning the integration grid into batches with parallel hashing+maxmin method.
+  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
+  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
+  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
+  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
+  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
+  | The sparse table of interatomic distances needs       5121.01 kbyte instead of     18337.57 kbyte of memory.
+  | Net number of integration points:   431624
+  | of which are non-zero points    :   343336
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :     320.0000000000
+  | Integrated number of electrons on 3D grid     :     319.9969526036
+  | Charge integration error                      :      -0.0030473964
+  | Normalization factor for density and gradient :       1.0000095232
+  Calculating total energy contributions from superposition of free atom densities.
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:           80
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work       24.681 s, elapsed       31.184 s
+  Normalizing  ScaLAPACK eigenvectors
+
+  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. reinitialization             :        1.191 s           1.392 s
+  | Boundary condition initialization          :        0.496 s           0.496 s
+  | Integration                                :        0.232 s           0.302 s
+  | Grid partitioning                          :        0.173 s           0.179 s
+  | Preloading free-atom quantities on grid    :        0.185 s           0.183 s
+  | Free-atom superposition energy             :        0.019 s           0.017 s
+  | K.-S. eigenvector reorthonormalization     :        0.083 s           0.118 s
+------------------------------------------------------------
+Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
+  SCF    1 : -0.13E-02 |  0.99E+00 |  -0.32E+05 | -0.56E+05 |             . |        0.829 s |        0.840 s
+  SCF    2 : -0.15E-02 |  0.13E-01 |  -0.12E+00 |  0.19E-02 |             . |        0.886 s |        0.876 s
+  SCF    3 : -0.17E-02 |  0.91E-02 |  -0.19E+00 |  0.15E-02 |             . |        0.879 s |        0.859 s
+  SCF    4 : -0.16E-02 |  0.39E-02 |  -0.35E-01 |  0.21E-03 |             . |        0.876 s |        0.858 s
+  SCF    5 : -0.14E-02 |  0.99E-03 |  -0.11E-02 | -0.14E-05 |             . |        0.882 s |        0.871 s
+  SCF    6 : -0.14E-02 |  0.27E-03 |  -0.14E-02 |  0.26E-05 |             . |        0.882 s |        0.864 s
+  SCF    7 : -0.14E-02 |  0.87E-04 |  -0.80E-03 | -0.25E-06 |             . |        0.884 s |        0.860 s
+  SCF    8 : -0.13E-02 |  0.48E-04 |  -0.73E-03 |  0.16E-06 |      0.49E+01 |        1.015 s |        0.992 s
+  SCF    9 : -0.13E-02 |  0.21E-04 |   0.93E-05 |  0.29E-07 |      0.49E-03 |        2.189 s |        2.171 s
+
+  Total energy components:
+  | Sum of eigenvalues            :       -1179.92682776 Ha      -32107.44259197 eV
+  | XC energy correction          :        -281.05742500 Ha       -7647.96165835 eV
+  | XC potential correction       :         361.23901797 Ha        9829.81381442 eV
+  | Free-atom electrostatic energy:        -924.03244412 Ha      -25144.20212738 eV
+  | Hartree energy correction     :         -36.54944303 Ha        -994.56094763 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :       -2060.32712194 Ha      -56064.35351091 eV
+  | Total energy, T -> 0          :       -2060.32712194 Ha      -56064.35351091 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :       -2060.32712194 Ha      -56064.35351091 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :        2052.60194433 Ha       55854.14073264 eV
+  | Electrostatic energy          :       -3831.87164127 Ha     -104270.53258520 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.46399161 Ha          12.62585411 eV
+  | Sum of eigenvalues per atom                           :        -401.34303240 eV
+  | Total energy (T->0) per atom                          :        -700.80441889 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :        -700.80441889 eV
+  What follows are estimated values for band gap, HOMO, LUMO, etc.
+  | They are estimated on a discrete k-point grid and not necessarily exact.
+  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+  Highest occupied state (VBM) at     -6.65958188 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -3.66371638 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      2.99586550 eV between HOMO at k-point 2 and LUMO at k-point 4
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      3.07743816 eV for k_point 1 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Self-consistency cycle converged.
+
+
+  |   0.000000    498.386    406.939    486.293     -6.890     18.032     -6.935
+  |   0.003624    498.365    406.920    486.270     -6.889     18.031     -6.934
+  |   0.019427    497.780    406.405    485.638     -6.878     18.027     -6.925
+  |   0.049278    494.513    403.531    482.109     -6.816     17.999     -6.875
+  |   0.095887    484.035    394.330    470.784     -6.616     17.902     -6.710
+  |   0.163858    458.659    372.168    443.346     -6.136     17.606     -6.293
+  |   0.260739    408.375    328.870    389.231     -5.198     16.737     -5.413
+  |   0.399006    326.220    260.390    303.113     -3.714     14.387     -3.916
+  |   0.600000    219.867    176.476    198.943     -1.991      9.649     -2.081
+  |   0.902242    120.154    100.989    109.117     -0.722      4.222     -0.713
+  |   1.380693     55.344     50.080     52.141     -0.176      1.145     -0.162
+  |   2.197021     22.534     21.567     21.947     -0.032      0.211     -0.027
+  |   3.754417      7.838      7.716      7.765     -0.004      0.027     -0.003
+  |   7.305481      2.084      2.075      2.079     -0.000      0.002     -0.000
+  |  18.530638      0.325      0.324      0.324     -0.000      0.000     -0.000
+  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
+  | ATOM   1  C   38.276933         10.616086
+  | ATOM   2  H    2.201563          2.316330
+  | ATOM   3  H    1.781859          2.025985
+  | ATOM   4  H    1.894060          2.093920
+  | ATOM   5  C   40.579462         11.189394
+  | ATOM   6  O   12.338451          4.484066
+  | ATOM   7  N   21.571520          6.745167
+  | ATOM   8  H    2.189083          2.321610
+  | ATOM   9  C   37.590818         10.330386
+  | ATOM  10  C   29.296549          8.642051
+  | ATOM  11  H    2.036886          2.172399
+  | ATOM  12  C   32.382265          9.254389
+  | ATOM  13  H    2.202065          2.363335
+  | ATOM  14  C   30.418659          8.757651
+  | ATOM  15  H    2.162058          2.357067
+  | ATOM  16  C   29.552687          8.633285
+  | ATOM  17  H    2.131868          2.247313
+  | ATOM  18  C   35.310940          9.922407
+  | ATOM  19  O   14.940778          5.243865
+  | ATOM  20  H    3.796656          3.384118
+  | ATOM  21  C   38.784142         10.636371
+  | ATOM  22  H    1.957541          2.163627
+  | ATOM  23  H    2.104679          2.229899
+  | ATOM  24  H    2.141668          2.249154
+  | ATOM  25  C   43.751667         11.666061
+  | ATOM  26  O   13.228945          4.705438
+  | ATOM  27  N   22.002424          6.772295
+  | ATOM  28  H    2.368949          2.421247
+  | ATOM  29  C   38.396101         10.423045
+  | ATOM  30  C   31.502180          8.972592
+  | ATOM  31  H    2.277354          2.397630
+  | ATOM  32  C   30.470463          8.776489
+  | ATOM  33  H    2.191550          2.339889
+  | ATOM  34  C   27.994503          8.314393
+  | ATOM  35  H    2.146883          2.301841
+  | ATOM  36  C   32.380003          9.317889
+  | ATOM  37  H    2.231115          2.351370
+  | ATOM  38  C   34.907781          9.855890
+  | ATOM  39  O   13.338135          4.759349
+  | ATOM  40  H    3.040696          2.970428
+  | ATOM  41  C   36.647666         10.273028
+  | ATOM  42  H    2.113380          2.288955
+  | ATOM  43  H    2.194612          2.339332
+  | ATOM  44  H    1.731382          1.951265
+  | ATOM  45  C   41.487651         11.318024
+  | ATOM  46  O   12.555152          4.508615
+  | ATOM  47  N   20.758012          6.502273
+  | ATOM  48  H    2.154256          2.306814
+  | ATOM  49  C   39.183496         10.706214
+  | ATOM  50  C   32.577309          9.248335
+  | ATOM  51  H    2.650962          2.633080
+  | ATOM  52  C   30.858104          8.811976
+  | ATOM  53  H    2.420704          2.428065
+  | ATOM  54  C   30.486363          8.779424
+  | ATOM  55  H    2.193970          2.322400
+  | ATOM  56  C   31.044999          8.940228
+  | ATOM  57  H    2.516613          2.554451
+  | ATOM  58  C   34.276593          9.726773
+  | ATOM  59  O   15.051042          5.272103
+  | ATOM  60  H    3.988657          3.490765
+  | ATOM  61  C   41.287236         11.065134
+  | ATOM  62  H    1.795864          1.995411
+  | ATOM  63  H    2.418155          2.435572
+  | ATOM  64  H    2.374590          2.460387
+  | ATOM  65  C   41.277315         11.270360
+  | ATOM  66  O   12.199780          4.414025
+  | ATOM  67  N   21.809806          6.814406
+  | ATOM  68  H    2.267098          2.357927
+  | ATOM  69  C   37.243248         10.248617
+  | ATOM  70  C   29.627217          8.598558
+  | ATOM  71  H    2.147368          2.312509
+  | ATOM  72  C   31.224564          8.952759
+  | ATOM  73  H    2.295546          2.412016
+  | ATOM  74  C   29.696307          8.614392
+  | ATOM  75  H    2.191434          2.307672
+  | ATOM  76  C   33.426678          9.488635
+  | ATOM  77  H    2.382165          2.433365
+  | ATOM  78  C   35.427403          9.960154
+  | ATOM  79  O   14.999708          5.248642
+  | ATOM  80  H    3.704380          3.354046
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  -0.442023E-02 -0.611965E-02 -0.220834E-02 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :   0.160566E-14  0.160566E-14 -0.343432E-14 eV/A
+
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.560695348064689E+05 eV
+  | Total energy corrected        :         -0.560695348064689E+05 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -0.560695348064689E+05 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |    1         -0.136879491611092E+01         -0.575648412582195E+00         -0.173864069378310E+00
+  |    2          0.127284563581567E+01         -0.238884337165035E+00         -0.114018428965139E+01
+  |    3          0.447700727473136E+00         -0.198148243406816E+00          0.295363091899552E+00
+  |    4          0.163457480416664E+00          0.837786375307488E+00          0.154283582168630E+00
+  |    5         -0.104786081091398E+00         -0.747166111689514E+00          0.167275682263809E+00
+  |    6         -0.702142623901375E-01          0.331415195431758E+00          0.503899197813643E+00
+  |    7         -0.108644553638701E+01          0.726776146943457E-01          0.377492868517374E+00
+  |    8          0.762419010705219E+00          0.346004048277170E+00          0.589652298073513E+00
+  |    9         -0.776991444546519E+00          0.788070518414211E+00         -0.868276426868501E+00
+  |   10          0.137044029270969E+01         -0.167385383779625E+00          0.226051900240516E+00
+  |   11         -0.978066863496003E+00          0.422517575658258E+00          0.144484475402175E-01
+  |   12          0.607940145316350E+00         -0.628071321396731E+00         -0.295455023809925E+00
+  |   13         -0.341042043222778E+00         -0.240965727550148E-01         -0.688552753784125E+00
+  |   14          0.669086927621083E-01          0.232200160875809E+00          0.702992024750362E+00
+  |   15          0.603538871675298E+00          0.240788037037060E+00          0.846637925016876E+00
+  |   16         -0.110678908726381E+01         -0.787205208077636E-01         -0.212187757196501E+01
+  |   17          0.497991172496405E+00         -0.236624767952602E+00         -0.112610832289782E+00
+  |   18          0.441551484647954E+00         -0.914547955283651E+00          0.105433975118259E+01
+  |   19         -0.108381278883655E+01          0.596466728601017E+00          0.900303676383040E-01
+  |   20          0.477031966388427E+00          0.463190885927646E+00          0.153405481374505E+00
+  |   21         -0.103291335862604E+00          0.700879429484256E+00          0.615099647619672E+00
+  |   22          0.398226146544902E-02         -0.566661192460693E+00          0.128458074450484E+00
+  |   23         -0.235673458339504E+00          0.139088397271579E-01          0.546354476920058E+00
+  |   24          0.118175989325106E+01         -0.126059975615663E+00         -0.206551373870763E+00
+  |   25          0.142014092570233E+00         -0.395467706858076E+00          0.917361143272639E+00
+  |   26         -0.147333641591618E+01          0.807975050062894E-01         -0.933303518910843E+00
+  |   27         -0.393719217580079E+00         -0.142587034539232E+00         -0.624006948858046E+00
+  |   28         -0.311355174318124E-02          0.188717636243675E+00         -0.698960719625751E-01
+  |   29          0.156077617255578E+01         -0.536885074843221E+00          0.297183157485127E-01
+  |   30          0.359946109578613E+00          0.704761664097573E+00          0.348647341548062E+00
+  |   31          0.567972134114802E-01          0.420380229834514E-01         -0.997912839746321E-01
+  |   32         -0.690279770324492E+00          0.424171812095052E-02         -0.112567350023284E+01
+  |   33         -0.549874640026070E+00         -0.157181061270898E+00          0.552940058519041E-01
+  |   34          0.289756539700296E+00          0.664944922033950E+00          0.116356614584858E-01
+  |   35          0.160154161608952E-02          0.471874433379374E+00         -0.373397108501205E+00
+  |   36         -0.299145944678904E+01         -0.219697482177246E+00         -0.144673328054653E+01
+  |   37          0.133043726029905E+01         -0.272314348329841E+00          0.792789320969735E+00
+  |   38          0.261782521067696E+01          0.377945160251735E+00          0.124041448645417E+01
+  |   39          0.613735905233831E+00         -0.189510059090003E+00         -0.155173041080350E-01
+  |   40         -0.119648818296940E+01         -0.494547470549844E+00          0.857856478108392E+00
+  |   41          0.131851070167299E+01         -0.894107139118937E+00          0.720228174250544E+00
+  |   42         -0.253488546884846E+00          0.692006901505898E-01         -0.143511538989620E-01
+  |   43         -0.395897354730736E+00          0.659817561754637E+00         -0.229537783365428E+00
+  |   44         -0.869254464194927E+00         -0.105573461745470E+00         -0.436141037836822E+00
+  |   45          0.143284601797659E+01         -0.387233047829746E+00         -0.127256134445416E+01
+  |   46         -0.142526938551140E+01         -0.211550198852556E+00          0.373841141799208E+00
+  |   47          0.136473435798575E+01          0.158378102438348E+01          0.195503626662102E+01
+  |   48         -0.959339929720189E+00         -0.166454332844973E+00         -0.335009221417611E+00
+  |   49         -0.397349240335325E+00          0.493459287327562E+00          0.130759808687713E+01
+  |   50          0.470552443466066E+00         -0.120088796014097E+01         -0.223046111834836E+01
+  |   51          0.254843763855409E+00          0.423508713863188E+00          0.186207794464277E+01
+  |   52         -0.680959395453625E+00          0.176278541444625E+01          0.225586947613008E+01
+  |   53          0.684834412059360E+00         -0.755319402032031E+00         -0.577570551560260E+00
+  |   54          0.360143979146790E+00         -0.677410523191201E+00         -0.137065522419771E+01
+  |   55          0.649839733239543E-01         -0.246790896881734E+00          0.453723957417536E-01
+  |   56         -0.194594607529218E-01         -0.136166026437027E-01          0.117782669030621E+01
+  |   57         -0.783749079141616E-01          0.213003305555035E-01         -0.865844758766007E+00
+  |   58          0.157124921023903E+00         -0.104507538852496E+01         -0.171814710180459E+01
+  |   59         -0.209540915790596E+01          0.528341941494675E-01         -0.154092919135106E+01
+  |   60          0.531142113767416E+00          0.121411417215141E+00          0.778101006184124E+00
+  |   61         -0.186527299123108E+00         -0.880514247457942E+00         -0.771169451794585E+00
+  |   62          0.210726565129379E+00          0.166271882020606E+00          0.118866825391513E+00
+  |   63          0.162591599256009E+00          0.141741954151003E+01          0.154504130905708E+00
+  |   64         -0.393814764929346E-01         -0.288092613744553E+00         -0.454962192958172E+00
+  |   65          0.869738462339743E+00          0.256070189086216E+00         -0.880489509905014E+00
+  |   66          0.615376508961997E-01         -0.393868729787610E+00          0.799338783594092E+00
+  |   67         -0.139648130061065E+01          0.514059340837149E-01         -0.587265369134669E+00
+  |   68          0.330358077654736E+00         -0.194274725109665E+00          0.592673107312173E+00
+  |   69          0.953087204514378E-01          0.797839556612216E-01          0.746105468974633E+00
+  |   70         -0.376022190380319E+00         -0.146145511344705E+00         -0.126416557741773E+00
+  |   71          0.977302447715491E+00          0.177947471949128E-01          0.528267021201733E+00
+  |   72          0.414470185196855E+00          0.958437833694066E+00         -0.144735860985306E+01
+  |   73         -0.897307735989774E+00         -0.125843624913040E+00         -0.213483191743016E+00
+  |   74         -0.198785299998851E+01         -0.650492599415866E+00         -0.188828952765962E+01
+  |   75          0.396545240441279E-01          0.365749112355464E+00          0.368350992396093E-02
+  |   76          0.139160516160819E+01          0.170018751024695E-01          0.178187950471486E+01
+  |   77         -0.407108729073520E+00         -0.467268515261667E+00          0.196577940822506E+00
+  |   78          0.209578541032925E+00         -0.851943863918136E+00          0.148471060156522E+01
+  |   79          0.151555751432819E+01         -0.477069307060260E+00         -0.510230735673641E+00
+  |   80         -0.768941196738702E+00          0.990477548265695E+00          0.164505344335759E+00
+
+  Save eigenvectors for extrapolation
+  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this force evaluation             :       16.696 s          17.307 s
+
+------------------------------------------------------------
+  Molecular dynamics: Attempting to update all nuclear coordinates.
+
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :   0.160566E-14  0.160566E-14 -0.343432E-14 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :   0.892031E-15  0.160566E-14 -0.196247E-14 eV/A
+------------------------------------------------------------
+  Advancing structure using Born-Oppenheimer Molecular Dynamics:
+  Complete information for previous time-step:
+  | Time step number          :        1
+  | Simulation time           :           0.500000000000000E-03 ps
+  | Electronic free energy    :          -0.560695348064689E+05 eV
+  | Temperature (nuclei)      :           0.323688550510195E+03 K
+  | Nuclear kinetic energy    :           0.334720232292738E+01 eV
+  | Total energy (el.+nuc.)   :          -0.560661876041460E+05 eV
+------------------------------------------------------------
+  Atomic structure (and velocities) as used in the preceding time step:
+                      x [A]             y [A]             z [A]       Atom
+   atom               8.29392108        5.27117695        9.63290618  C
+     velocity           1.69218109         -1.57952141          7.02859643
+   atom               7.32716898        5.53723547       10.19817946  H
+     velocity          -4.00604387         -2.30444969         -1.70395310
+   atom               8.95271870        4.77879570       10.33932678  H
+     velocity         -26.04874792         -1.12256091        -10.32220052
+   atom               8.80850423        6.13000917        9.22655708  H
+     velocity          -0.83000035         10.86138672         -9.66846691
+   atom               8.04803900        4.37091971        8.41772922  C
+     velocity          -4.35664601         -3.17898742          1.25962180
+   atom               6.89660499        4.09433502        7.99984355  O
+     velocity          -1.98710467         -7.03997087         -1.09478854
+   atom               9.13904070        3.81498243        7.78531406  N
+     velocity          -1.32492476         -3.52069918          0.64187708
+   atom              10.05666251        3.91862783        8.18808101  H
+     velocity           3.11251087         -8.45355513         -9.82531095
+   atom               9.08407565        2.93606638        6.69205872  C
+     velocity          -1.83138483          3.22853788         -1.70913319
+   atom               7.93771526        2.87871013        5.86113787  C
+     velocity           2.97285585          0.32027558         -1.72491510
+   atom               7.09987463        3.43529208        6.18225088  H
+     velocity           9.73301283        -28.87579534         26.80993644
+   atom               7.92660880        2.15019385        4.68851011  C
+     velocity           3.12323989          2.91826991          0.72213453
+   atom               6.97858839        2.07402163        4.18937503  H
+     velocity         -16.63761225         -1.24680796          4.31963380
+   atom               3.14067553        2.26346423        6.25674850  C
+     velocity           7.67915475         -4.26081017        -11.42085859
+   atom               4.08327395        2.31122579        6.75513579  H
+     velocity         -17.68378476         19.05550754        -10.01899048
+   atom               3.11813243        1.46323721        5.15940513  C
+     velocity          -3.35273067          1.74259888          7.92686896
+   atom               3.97854397        0.88494431        4.89309223  H
+     velocity         -14.59267053        -12.45725424        -28.62674967
+   atom               9.06768365        1.41713080        4.28374572  C
+     velocity          -2.39185712         -6.14534347          5.41416894
+   atom               1.93300989        0.50332802        3.26368191  O
+     velocity          -2.17843009         -0.98829471          4.70453372
+   atom               2.79503511        0.03944759        3.01001891  H
+     velocity          18.76528802         22.19607564        -33.95482000
+   atom               6.29004706        0.32426561        7.47017065  C
+     velocity          -1.61044807         -1.19858181         -0.84905911
+   atom               6.29887394        8.79087637        6.81941840  H
+     velocity           5.37989715        -16.84837372         16.79131999
+   atom               6.87694210        1.07653380        6.90835412  H
+     velocity          -3.80345936        -20.55731711          8.26145175
+   atom               5.20245322        0.62693200        7.59087597  H
+     velocity          -7.10295138          5.35618827         25.12426245
+   atom               6.88037545        9.32187440        8.86188292  C
+     velocity           2.69063874          7.19131682          2.33637737
+   atom               8.09616711        0.02729027        9.23924877  O
+     velocity           4.21189254          6.07644769          0.09928354
+   atom               5.87402114        8.89577049        9.70897382  N
+     velocity           7.17972222         -7.38625835          4.48983267
+   atom               4.94769264        8.92733881        9.26878268  H
+     velocity          -3.35597908         -8.55448758         20.43146815
+   atom               5.81831797        8.04299331       10.83803433  C
+     velocity          -4.65903256         -1.58583832          3.09096725
+   atom              11.75687824        7.25990437       11.10740817  C
+     velocity          -1.25010136          2.09463971          2.80706130
+   atom              10.82407514        7.39246454       10.56044510  H
+     velocity          -0.84151565        -19.12320010        -32.97191192
+   atom               6.28406378        6.35899508        0.57435678  C
+     velocity          11.99841733         -5.04909302          0.45843212
+   atom               5.45075583        5.71279804        0.78111166  H
+     velocity         -21.19388613          8.46969480        -10.32979010
+   atom               1.46361361        7.81381119        0.01135804  C
+     velocity           0.94392269          4.54479642         -0.66532624
+   atom               7.90731634        8.36394625       11.42742165  H
+     velocity          18.85362015        -21.16896291        -20.27713227
+   atom               1.53518852        6.91683378        1.05686031  C
+     velocity          12.75567018          2.24902832         -1.86879480
+   atom               2.36783395        6.84392105        1.68935042  H
+     velocity          -8.33974695         17.31007851         24.35980255
+   atom               7.43825295        6.13451516        1.26239652  C
+     velocity           0.42251712          0.06514841         -3.90274384
+   atom               7.56730919        5.18538177        2.22301431  O
+     velocity          -4.67482862         -2.90934219          9.15581728
+   atom               6.67472069        4.99674494        2.54307951  H
+     velocity         -16.27544952         -7.69463991          2.30234026
+   atom               3.80750528        3.82568985        2.21686114  C
+     velocity          -0.19214849         -6.01928420         -6.77461488
+   atom               4.39447998        4.09877370        1.33028091  H
+     velocity           5.20609463        -11.15745850         13.25693843
+   atom               4.22615216        2.82345105        2.52462048  H
+     velocity           9.54197768         16.46360982         14.10244115
+   atom               2.76093342        3.70924531        2.02681181  H
+     velocity          -7.65483536          5.48576531         18.91884629
+   atom               4.08161288        4.77908374        3.35163342  C
+     velocity          -7.39059618         -8.35623870          1.89096664
+   atom               5.27003272        5.18347039        3.54252248  O
+     velocity          -1.57334156         -5.46449542          5.47602147
+   atom               2.99109650        5.12698295        4.04618647  N
+     velocity          -4.42923563          3.54370560         -8.18957208
+   atom               2.09989906        4.79683100        3.73632811  H
+     velocity         -14.34492374        -12.96525870          6.39326431
+   atom               3.06317905        6.05669806        5.15894311  C
+     velocity           2.79480418          5.81888084         -5.88739435
+   atom               9.26645138        7.17712837        5.22890128  C
+     velocity           3.76023993         -0.09664784          5.38867007
+   atom               8.68426058        7.28366555        4.23984772  H
+     velocity          18.11004161        -13.61788370          5.85142464
+   atom               9.35976295        8.06986148        6.28369313  C
+     velocity          -1.18427997         -0.26756038         -5.10433682
+   atom               8.63902589        8.92547887        6.41118160  H
+     velocity         -17.51805398         -7.34992067         -7.95719295
+   atom               3.91261564        5.88163060        6.28513068  C
+     velocity          10.24094196          1.22069841         -6.75051668
+   atom               4.59107106        5.03337064        6.28430829  H
+     velocity          -9.34727504          7.48377493        -14.93948494
+   atom               4.01880817        6.78332265        7.33065508  C
+     velocity           0.19107846         10.27123940         10.83533472
+   atom               4.62261132        6.55020851        8.24163889  H
+     velocity          18.92570614         28.50670082          4.86159396
+   atom              10.27585449        7.91264856        7.40843574  C
+     velocity          -4.05319661          5.94169140         -2.50681942
+   atom              10.46040105        8.74590693        8.49331464  O
+     velocity           1.23045683         -3.58039064         -6.79082194
+   atom               9.52348127        9.17411397        8.57684934  H
+     velocity           3.33173287         42.52584127        -11.86377390
+   atom               5.64095829        8.35839677        4.10831121  C
+     velocity          -3.11825936         -2.42999685         -3.00917441
+   atom               6.72602053        8.29424769        4.21647054  H
+     velocity         -18.75463074          6.73897679        -12.49127966
+   atom               5.29184658        7.26491073        4.02439806  H
+     velocity         -17.87347983         20.27088761        -19.97141070
+   atom               5.22664570        8.83974016        5.01743623  H
+     velocity          -7.91358440          0.40819815          6.05978323
+   atom               5.30124194        9.11611468        2.82180606  C
+     velocity           2.22273585          5.01696430          0.56441175
+   atom               4.15963864        9.17272464        2.29839149  O
+     velocity          -6.91012270         -5.30047091         -2.33179516
+   atom               6.34513460        0.41241971        2.16032348  N
+     velocity           4.58373021          1.17190292         -2.63896226
+   atom               7.31492732        0.30394516        2.44784973  H
+     velocity          37.90964033         18.28369331          6.26703605
+   atom               6.23705715        1.23894327        0.98075078  C
+     velocity          -0.27968189          6.61337674         -0.36165478
+   atom               0.30619374        1.92692995        0.59021955  C
+     velocity          -2.80286930          1.70965660         -3.54405090
+   atom               1.21407106        1.72067099        1.10328829  H
+     velocity          -0.11879301         22.03217937         10.97112891
+   atom               5.82846785        2.81144698       11.14129075  C
+     velocity          -4.43127964          1.76295570         -8.73626255
+   atom               6.81429138        3.30373164       10.95538276  H
+     velocity         -25.77196182         13.78464679          6.85702343
+   atom               5.09916314        1.51098293        0.24923861  C
+     velocity           0.18618993          1.74137649         -4.99061410
+   atom               4.21105113        0.91213594        0.47486636  H
+     velocity          -8.20541510         22.07924599         -6.91196978
+   atom              10.58830418        2.31005968       10.64512555  C
+     velocity           2.42521463          0.71439711          2.72435601
+   atom               9.71505803        2.48587953       10.02581882  H
+     velocity         -17.05091890        -13.80275404        -14.11107143
+   atom              11.74394674        3.03142675       10.30416624  C
+     velocity          -2.30663947          5.05064168          1.56991797
+   atom               4.60691184        3.88207788        9.24314635  O
+     velocity           0.23112092         -2.95834984          8.57515999
+   atom               5.54717385        3.82293174        8.80352537  H
+     velocity         -11.09169339         -0.20506102         18.86539444
+------------------------------------------------------------
+          Begin self-consistency loop: Re-initialization.
+
+  Date     :  20191115, Time     :  203102.809
+------------------------------------------------------------
+  | Extrapolation coeffs:  2.00E+00 -1.00E+00
+  Mapping all atomic coordinates to central unit cell.
+
+  Initializing the k-points
+          Using symmetry for reducing the k-points
+  | k-points reduced from:        8 to        8
+  | Number of k-points                             :         8
+  The eigenvectors in the calculations are REAL.
+  | Number of basis functions in the Hamiltonian integrals :      5423
+  | Number of basis functions in a single unit cell        :       796
+  | Consuming          5 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :         175
+  | Number of super-cells (after PM_index) [n_cells]             :          42
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049487
+  Partitioning the integration grid into batches with parallel hashing+maxmin method.
+  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
+  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
+  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
+  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
+  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
+  | The sparse table of interatomic distances needs       5117.26 kbyte instead of     18313.35 kbyte of memory.
+  | Net number of integration points:   431624
+  | of which are non-zero points    :   343356
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :     320.0000000000
+  | Integrated number of electrons on 3D grid     :     319.9969067450
+  | Charge integration error                      :      -0.0030932550
+  | Normalization factor for density and gradient :       1.0000096665
+  Calculating total energy contributions from superposition of free atom densities.
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:           80
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work       24.737 s, elapsed       28.857 s
+  Normalizing  ScaLAPACK eigenvectors
+
+  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. reinitialization             :        1.027 s           1.111 s
+  | Boundary condition initialization          :        0.452 s           0.452 s
+  | Integration                                :        0.134 s           0.133 s
+  | Grid partitioning                          :        0.162 s           0.162 s
+  | Preloading free-atom quantities on grid    :        0.182 s           0.182 s
+  | Free-atom superposition energy             :        0.018 s           0.017 s
+  | K.-S. eigenvector reorthonormalization     :        0.059 s           0.044 s
+------------------------------------------------------------
+Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
+  SCF    1 : -0.14E-02 |  0.99E+00 |  -0.32E+05 | -0.56E+05 |             . |        0.830 s |        0.829 s
+  SCF    2 : -0.16E-02 |  0.35E-02 |  -0.33E-01 |  0.16E-03 |             . |        0.948 s |        0.931 s
+  SCF    3 : -0.18E-02 |  0.24E-02 |  -0.74E-01 |  0.16E-03 |             . |        0.915 s |        0.906 s
+  SCF    4 : -0.18E-02 |  0.11E-02 |  -0.58E-01 |  0.48E-04 |             . |        0.901 s |        0.887 s
+  SCF    5 : -0.16E-02 |  0.28E-03 |   0.53E-02 | -0.73E-05 |             . |        0.891 s |        0.878 s
+  SCF    6 : -0.15E-02 |  0.80E-04 |   0.20E-02 | -0.17E-05 |             . |        0.889 s |        0.884 s
+  SCF    7 : -0.14E-02 |  0.33E-04 |   0.55E-03 | -0.81E-06 |             . |        0.891 s |        0.873 s
+  SCF    8 : -0.14E-02 |  0.14E-04 |  -0.31E-03 | -0.34E-06 |      0.48E+01 |        1.022 s |        1.005 s
+  SCF    9 : -0.14E-02 |  0.58E-05 |  -0.81E-04 | -0.30E-06 |      0.13E-03 |        1.997 s |        1.982 s
+
+  Total energy components:
+  | Sum of eigenvalues            :       -1179.89962264 Ha      -32106.70230299 eV
+  | XC energy correction          :        -281.05149892 Ha       -7647.80040149 eV
+  | XC potential correction       :         361.23142088 Ha        9829.60708708 eV
+  | Free-atom electrostatic energy:        -924.07166973 Ha      -25145.26951054 eV
+  | Hartree energy correction     :         -36.53633233 Ha        -994.20418735 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :       -2060.32770274 Ha      -56064.36931529 eV
+  | Total energy, T -> 0          :       -2060.32770274 Ha      -56064.36931529 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :       -2060.32770274 Ha      -56064.36931529 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :        2052.57433232 Ha       55853.38937160 eV
+  | Electrostatic energy          :       -3831.85053614 Ha     -104269.95828540 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.46393316 Ha          12.62426365 eV
+  | Sum of eigenvalues per atom                           :        -401.33377879 eV
+  | Total energy (T->0) per atom                          :        -700.80461644 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :        -700.80461644 eV
+  What follows are estimated values for band gap, HOMO, LUMO, etc.
+  | They are estimated on a discrete k-point grid and not necessarily exact.
+  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+  Highest occupied state (VBM) at     -6.66230345 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -3.66198695 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      3.00031649 eV between HOMO at k-point 2 and LUMO at k-point 4
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      3.08288482 eV for k_point 1 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Self-consistency cycle converged.
+
+
+  |   0.000000    498.632    406.568    486.364     -6.450     17.905     -6.639
+  |   0.003624    498.611    406.549    486.341     -6.450     17.905     -6.639
+  |   0.019427    498.025    406.035    485.710     -6.439     17.900     -6.630
+  |   0.049278    494.755    403.164    482.183     -6.381     17.873     -6.581
+  |   0.095887    484.268    393.975    470.865     -6.194     17.776     -6.420
+  |   0.163858    458.869    371.843    443.445     -5.746     17.482     -6.012
+  |   0.260739    408.534    328.607    389.366     -4.871     16.618     -5.153
+  |   0.399006    326.292    260.233    303.288     -3.488     14.279     -3.701
+  |   0.600000    219.847    176.424    199.094     -1.876      9.561     -1.941
+  |   0.902242    120.106    100.983    109.188     -0.683      4.172     -0.653
+  |   1.380693     55.325     50.082     52.161     -0.167      1.131     -0.146
+  |   2.197021     22.531     21.568     21.952     -0.030      0.208     -0.025
+  |   3.754417      7.838      7.717      7.766     -0.004      0.026     -0.003
+  |   7.305481      2.084      2.075      2.079     -0.000      0.002     -0.000
+  |  18.530638      0.325      0.324      0.324     -0.000      0.000     -0.000
+  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
+  | ATOM   1  C   38.220016         10.609015
+  | ATOM   2  H    2.192230          2.310825
+  | ATOM   3  H    1.728062          1.978968
+  | ATOM   4  H    1.938389          2.129265
+  | ATOM   5  C   40.466697         11.174444
+  | ATOM   6  O   12.305274          4.473267
+  | ATOM   7  N   21.558193          6.741211
+  | ATOM   8  H    2.197622          2.327804
+  | ATOM   9  C   37.592021         10.346569
+  | ATOM  10  C   29.050554          8.583974
+  | ATOM  11  H    2.025822          2.164119
+  | ATOM  12  C   32.509854          9.274697
+  | ATOM  13  H    2.241026          2.391569
+  | ATOM  14  C   30.336286          8.743407
+  | ATOM  15  H    2.112560          2.320977
+  | ATOM  16  C   29.558318          8.629508
+  | ATOM  17  H    2.147559          2.256943
+  | ATOM  18  C   35.291705          9.913456
+  | ATOM  19  O   15.162343          5.307881
+  | ATOM  20  H    3.884749          3.430406
+  | ATOM  21  C   38.607874         10.606644
+  | ATOM  22  H    1.961515          2.167346
+  | ATOM  23  H    2.059750          2.194872
+  | ATOM  24  H    2.154652          2.259350
+  | ATOM  25  C   43.761516         11.670176
+  | ATOM  26  O   13.184878          4.694065
+  | ATOM  27  N   21.945667          6.755913
+  | ATOM  28  H    2.366739          2.419655
+  | ATOM  29  C   38.411752         10.423204
+  | ATOM  30  C   31.656983          9.003357
+  | ATOM  31  H    2.315901          2.422760
+  | ATOM  32  C   30.464074          8.766735
+  | ATOM  33  H    2.222266          2.364055
+  | ATOM  34  C   27.968531          8.309490
+  | ATOM  35  H    2.161077          2.311110
+  | ATOM  36  C   32.428561          9.331620
+  | ATOM  37  H    2.248772          2.360394
+  | ATOM  38  C   34.874984          9.847206
+  | ATOM  39  O   13.442246          4.790231
+  | ATOM  40  H    3.079463          2.991940
+  | ATOM  41  C   36.467145         10.241108
+  | ATOM  42  H    2.084174          2.265581
+  | ATOM  43  H    2.163889          2.316458
+  | ATOM  44  H    1.743631          1.959971
+  | ATOM  45  C   41.405447         11.309397
+  | ATOM  46  O   12.588992          4.519324
+  | ATOM  47  N   20.761790          6.503981
+  | ATOM  48  H    2.191057          2.331675
+  | ATOM  49  C   39.111432         10.699257
+  | ATOM  50  C   32.512779          9.226868
+  | ATOM  51  H    2.616028          2.608152
+  | ATOM  52  C   31.087518          8.852717
+  | ATOM  53  H    2.418541          2.428490
+  | ATOM  54  C   30.398228          8.770851
+  | ATOM  55  H    2.161742          2.297404
+  | ATOM  56  C   31.052254          8.948632
+  | ATOM  57  H    2.517375          2.554629
+  | ATOM  58  C   34.256090          9.713986
+  | ATOM  59  O   15.029932          5.268158
+  | ATOM  60  H    4.010088          3.502731
+  | ATOM  61  C   40.998198         11.011966
+  | ATOM  62  H    1.757403          1.963593
+  | ATOM  63  H    2.375583          2.404704
+  | ATOM  64  H    2.398718          2.479925
+  | ATOM  65  C   41.392410         11.292277
+  | ATOM  66  O   12.350638          4.463332
+  | ATOM  67  N   22.040120          6.868853
+  | ATOM  68  H    2.359718          2.421433
+  | ATOM  69  C   37.133584         10.220693
+  | ATOM  70  C   29.653143          8.602696
+  | ATOM  71  H    2.165411          2.325024
+  | ATOM  72  C   31.067744          8.922662
+  | ATOM  73  H    2.260650          2.387154
+  | ATOM  74  C   29.622368          8.595227
+  | ATOM  75  H    2.181887          2.300387
+  | ATOM  76  C   33.561653          9.517153
+  | ATOM  77  H    2.430536          2.468917
+  | ATOM  78  C   35.400836          9.955144
+  | ATOM  79  O   14.886677          5.213982
+  | ATOM  80  H    3.642305          3.321590
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  -0.258587E-02 -0.421394E-02  0.191096E-02 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :   0.446015E-15 -0.142725E-14 -0.434865E-15 eV/A
+
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.560695509254567E+05 eV
+  | Total energy corrected        :         -0.560695509254567E+05 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -0.560695509254567E+05 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |    1         -0.155972290203301E+01         -0.203762093875740E+00         -0.678480090007248E+00
+  |    2          0.123777480453155E+01         -0.216939203618208E+00         -0.110422480460689E+01
+  |    3          0.760140300732932E+00         -0.384811769391086E+00          0.600662675363564E+00
+  |    4          0.489187356044229E-01          0.590669324057634E+00          0.280664159509193E+00
+  |    5         -0.389921128443701E-01         -0.730440920289791E+00          0.178172940575287E+00
+  |    6         -0.607281541533070E-01          0.358074572948115E+00          0.535388155520166E+00
+  |    7         -0.103919159958797E+01          0.768141083934347E-01          0.389194553914190E+00
+  |    8          0.700940372076102E+00          0.367319101179064E+00          0.599887247945271E+00
+  |    9         -0.565764441535027E+00          0.623747412291068E+00         -0.986837702560754E+00
+  |   10          0.147459797247507E+01         -0.221619268807397E+00          0.298245757007341E+00
+  |   11         -0.114943613933814E+01          0.528980899031796E+00          0.239044527631678E-01
+  |   12          0.293406169311480E+00         -0.717075565870739E+00         -0.491892657635165E+00
+  |   13         -0.606262493035823E-01         -0.584292222208517E-02         -0.552610378204280E+00
+  |   14         -0.425778034325416E+00          0.621880629178565E+00          0.100749700187057E+01
+  |   15          0.944782452097951E+00          0.219641422154587E+00          0.980373581750976E+00
+  |   16         -0.933265843074792E+00         -0.477292496785387E+00         -0.257053105833190E+01
+  |   17          0.406641635661820E+00         -0.123458968407455E+00         -0.385118030839800E-02
+  |   18          0.350271200023301E+00         -0.785260268834346E+00          0.103892759432296E+01
+  |   19         -0.866504415323818E+00          0.472217647162320E+00          0.118721061469657E-01
+  |   20          0.301032909014357E+00          0.517912115187976E+00          0.233390157911379E+00
+  |   21         -0.289175892565501E+00          0.478281907768413E+00          0.861880043345422E+00
+  |   22         -0.426974421833499E-01         -0.499329337545778E+00          0.145338858274861E+00
+  |   23         -0.979149656657039E-01          0.228937195363506E+00          0.373490856841355E+00
+  |   24          0.126342740141280E+01         -0.165882740373247E+00         -0.292220500492098E+00
+  |   25          0.121823437734192E+00         -0.466106300995744E+00          0.928741318556596E+00
+  |   26         -0.146339981535282E+01          0.111599579819832E+00         -0.929612730759760E+00
+  |   27         -0.511601520348867E+00         -0.793614704089679E-01         -0.706129477785982E+00
+  |   28          0.719277380346623E-01          0.219402802987141E+00         -0.123665871635852E+00
+  |   29          0.171342430209869E+01         -0.501419820573361E+00          0.482204603920258E-01
+  |   30          0.205681370641017E+00          0.659185972396003E+00          0.205155006819204E+00
+  |   31          0.255467666051170E+00          0.249844125264396E-01          0.842173671307449E-01
+  |   32         -0.123736326214285E+01         -0.501419476010495E-01         -0.126679996163815E+01
+  |   33         -0.258938031449682E+00         -0.262475897697857E-01          0.441943667109373E-01
+  |   34          0.435570757107340E+00          0.591325169914036E+00          0.574824573848523E-01
+  |   35         -0.117494760643512E+00          0.470328297162476E+00         -0.350340797114989E+00
+  |   36         -0.313970975826543E+01         -0.272834387183437E+00         -0.139128621905534E+01
+  |   37          0.130244356277210E+01         -0.267397002983609E+00          0.734663896739083E+00
+  |   38          0.287846105459439E+01          0.239618573501273E+00          0.151960353161067E+01
+  |   39          0.381546117215180E+00         -0.114613564603283E+00         -0.675099060036904E-01
+  |   40         -0.936168095141802E+00         -0.406581802705193E+00          0.757902448353175E+00
+  |   41          0.108915672357500E+01         -0.763456415416878E+00          0.102207579457518E+01
+  |   42         -0.168774779821920E+00          0.139927630506692E+00         -0.224301864247477E+00
+  |   43         -0.380492937529074E+00          0.465123792404920E+00         -0.224664263552062E+00
+  |   44         -0.771037098950385E+00         -0.143142692151909E+00         -0.486018867566445E+00
+  |   45          0.163754825720155E+01         -0.293761484245674E+00         -0.133476404694576E+01
+  |   46         -0.155389385734005E+01         -0.271329106022473E+00          0.346626507244421E+00
+  |   47          0.106779331910797E+01          0.151553342276957E+01          0.192412709947002E+01
+  |   48         -0.697916679995621E+00         -0.658486276086164E-01         -0.248329644927378E+00
+  |   49         -0.269664725705034E+00          0.383379264221531E+00          0.142398711633910E+01
+  |   50          0.491433308275490E+00         -0.125894197575700E+01         -0.229201188963626E+01
+  |   51          0.128010159270322E+00          0.481519067518331E+00          0.173819072530258E+01
+  |   52         -0.727282565935637E+00          0.183868092633820E+01          0.234227193880637E+01
+  |   53          0.725197453470551E+00         -0.757533315415881E+00         -0.565802214192593E+00
+  |   54          0.116511083393364E+00         -0.227773715486440E+00         -0.114120296248159E+01
+  |   55          0.272938470958965E+00         -0.447686289938467E+00          0.717820175752368E-01
+  |   56          0.479418412254333E-02         -0.285835889907404E+00          0.770662652504399E+00
+  |   57         -0.113648742591144E+00         -0.521953427206804E-02         -0.860473799025786E+00
+  |   58          0.177117368631584E+00         -0.110665082685860E+01         -0.170118334798423E+01
+  |   59         -0.228221599531418E+01          0.332408254138161E+00         -0.141177098854333E+01
+  |   60          0.702849316696721E+00         -0.608456869107962E-01          0.742786365442167E+00
+  |   61         -0.450730707872142E+00         -0.550989170210172E+00         -0.727571443202314E+00
+  |   62          0.478649098520223E+00          0.108272876534691E+00          0.172253101567517E+00
+  |   63          0.140398303363178E+00          0.119039143119388E+01          0.176510641884735E+00
+  |   64          0.168898838391808E-01         -0.344758275269187E+00         -0.565232143059952E+00
+  |   65          0.727727048266132E+00          0.251511876133314E+00         -0.948178002920778E+00
+  |   66          0.267450072328460E+00         -0.335720551638221E+00          0.827174185752385E+00
+  |   67         -0.909823213709809E+00          0.657603913860638E-02         -0.402479262015928E+00
+  |   68         -0.283902677489893E+00         -0.150756663383088E+00          0.432159388675808E+00
+  |   69          0.649938579461831E-01         -0.195002461766981E-02          0.754039782543968E+00
+  |   70         -0.215776689824243E+00         -0.749821591988798E-01         -0.111544171396315E+00
+  |   71          0.838055723041964E+00          0.324027158162237E-01          0.442384610396668E+00
+  |   72          0.247982424191079E+00          0.822454506548644E+00         -0.124628000302373E+01
+  |   73         -0.655324416993981E+00         -0.285771623192896E-01         -0.270071279439901E+00
+  |   74         -0.191704393492984E+01         -0.607521188149064E+00         -0.181682025855046E+01
+  |   75         -0.216298056394869E-02          0.280139528112812E+00          0.364560198143951E-01
+  |   76          0.998334697977832E+00          0.692294029879752E-01          0.149041114167947E+01
+  |   77         -0.719853353046910E-01         -0.493131053568533E+00          0.419062315585684E+00
+  |   78          0.198099873807541E+00         -0.965465400582040E+00          0.154868130009936E+01
+  |   79          0.130742406435837E+01         -0.337242834404913E+00         -0.575673483182740E+00
+  |   80         -0.581483876384189E+00          0.977067608791721E+00          0.496535700161103E-01
+
+  Save eigenvectors for extrapolation
+  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this force evaluation             :       16.682 s          16.958 s
+
+------------------------------------------------------------
+  Molecular dynamics: Attempting to update all nuclear coordinates.
+
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :   0.446015E-15 -0.142725E-14 -0.434865E-15 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.178406E-15 -0.142725E-14 -0.434865E-15 eV/A
+------------------------------------------------------------
+  Advancing structure using Born-Oppenheimer Molecular Dynamics:
+  Complete information for previous time-step:
+  | Time step number          :        2
+  | Simulation time           :           0.100000000000000E-02 ps
+  | Electronic free energy    :          -0.560695509254567E+05 eV
+  | Temperature (nuclei)      :           0.325327877295065E+03 K
+  | Nuclear kinetic energy    :           0.336415429238600E+01 eV
+  | Total energy (el.+nuc.)   :          -0.560661867711643E+05 eV
+------------------------------------------------------------
+  Atomic structure (and velocities) as used in the preceding time step:
+                      x [A]             y [A]             z [A]       Atom
+   atom               8.29462972        5.27032939        9.63640302  C
+     velocity           1.10404077         -1.73605204          6.85741838
+   atom               7.32668900        5.53579741       10.19596318  H
+     velocity           2.00220320         -3.39529576         -7.07512118
+   atom               8.94023002        4.77799732       10.33451910  H
+     velocity         -23.15822445         -2.51766139         -8.17789225
+   atom               8.80828482        6.13644233        9.22190746  H
+     velocity          -0.32175596         14.27987030         -8.62757939
+   atom               8.04585015        4.36925519        8.41837582  C
+     velocity          -4.38552128         -3.47573831          1.32899896
+   atom               6.89560615        4.09084002        7.99933414  O
+     velocity          -2.00684607         -6.93602062         -0.93810140
+   atom               9.13828468        3.81322834        7.78566750  N
+     velocity          -1.69098681         -3.49495478          0.77391051
+   atom              10.05913105        3.91481507        8.18387392  H
+     velocity           6.61452359         -6.74647841         -6.97858535
+   atom               9.08308194        2.93775978        6.69111697  C
+     velocity          -2.10105328          3.51207621         -2.08169962
+   atom               7.93933930        2.87885346        5.86029811  C
+     velocity           3.54423080          0.24215097         -1.61961932
+   atom               7.10357081        3.42135975        6.19567314  H
+     velocity           4.64161651        -26.59873353         26.90172000
+   atom               7.92823146        2.15158992        4.68884151  C
+     velocity           3.30425914          2.64812126          0.56400986
+   atom               6.96986151        2.07336939        4.19071094  H
+     velocity         -17.59885765         -1.31845714          1.34936612
+   atom               3.14452182        2.26135714        6.25110866  C
+     velocity           7.60708228         -4.08928335        -11.07733752
+   atom               4.07515423        2.32104166        6.75113936  H
+     velocity         -13.97844687         20.15737619         -5.64671009
+   atom               3.11634492        1.46410061        5.16315549  C
+     velocity          -3.76243914          1.63093363          6.98448278
+   atom               3.97184351        0.87843254        4.87864410  H
+     velocity         -12.42776447        -13.31898229        -28.90545868
+   atom               9.06653206        1.41396630        4.28655868  C
+     velocity          -2.23283372         -6.48671949          5.83456417
+   atom               1.93183897        0.50287884        3.26604096  O
+     velocity          -2.47246775         -0.82717556          4.71989695
+   atom               2.80498855        0.05109987        2.99322506  H
+     velocity          20.62730026         24.54398500        -33.02916683
+   atom               6.28923147        0.32373670        7.46980789  C
+     velocity          -1.68926808         -0.96176839         -0.55243420
+   atom               6.30156865        8.78177413        6.82796777  H
+     velocity           5.28724660        -19.39943017         17.44655230
+   atom               6.87475837        1.06627179        6.91313860  H
+     velocity          -4.60178062        -19.97615440         10.46276340
+   atom               5.20031580        0.62945926        7.60319095  H
+     velocity          -1.25129450          4.65753071         23.93063533
+   atom               6.88173503        9.32543034        8.86314322  C
+     velocity           2.74362578          7.01828512          2.70713397
+   atom               8.09816200        0.03033458        9.23922805  O
+     velocity           3.76913838          6.10545424         -0.18157720
+   atom               5.87757710        8.89206509        9.71116500  N
+     velocity           7.02381434         -7.42448074          4.26076607
+   atom               4.94601093        8.92328738        9.27891477  H
+     velocity          -3.19129762         -7.57780134         19.96824880
+   atom               5.81614518        8.04214648       10.83958280  C
+     velocity          -4.00146807         -1.79436325          3.10661985
+   atom              11.75628934        7.26102246       11.10884671  C
+     velocity          -1.13650522          2.36856415          2.91828258
+   atom              10.82372234        7.38295324       10.54383974  H
+     velocity          -0.09422446        -18.96280654        -33.00918236
+   atom               6.28999367        6.35647096        0.57447297  C
+     velocity          11.61128478         -5.05831126         -0.02205330
+   atom               5.43950092        5.71684481        0.77601292  H
+     velocity         -23.12948192          8.03072576        -10.09170125
+   atom               1.46411467        7.81615036        0.01102655  C
+     velocity           1.08959168          4.79709575         -0.65144510
+   atom               7.91674507        8.35392640       11.41683629  H
+     velocity          18.57627233        -18.91414705        -22.00913288
+   atom               1.54126596        6.91793623        1.05578063  C
+     velocity          11.52433473          2.15011212         -2.43876016
+   atom               2.36525603        6.85225025        1.70247895  H
+     velocity          -2.03891461         16.01847781         28.01520030
+   atom               7.43872708        6.13458569        1.26056971  C
+     velocity           1.52634772          0.18917502         -3.34844369
+   atom               7.56501804        5.18391282        2.22759105  O
+     velocity          -4.52477590         -2.95519309          9.14329976
+   atom               6.66515129        4.99230586        2.54525716  H
+     velocity         -21.37917831         -9.85116155          6.16906526
+   atom               3.80754161        3.82259043        2.21354615  C
+     velocity           0.29138836         -6.35217613         -6.42470435
+   atom               4.39677971        4.09327778        1.33689221  H
+     velocity           4.19556259        -10.65698675         12.68581017
+   atom               4.23044943        2.83247237        2.53139704  H
+     velocity           7.68397293         19.15574340         13.01547552
+   atom               2.75606588        3.71186187        2.03574936  H
+     velocity         -11.58027021          4.89055463         16.71199556
+   atom               4.07806146        4.77486674        3.35245111  C
+     velocity          -6.77396252         -8.49300424          1.36733206
+   atom               5.26913861        5.18072219        3.54528868  O
+     velocity          -2.02249218         -5.53729624          5.58464207
+   atom               2.98899939        5.12889118        4.04226002  N
+     velocity          -4.01032308          4.07744740         -7.52153027
+   atom               2.09157868        4.79014920        3.73912388  H
+     velocity         -18.31095819        -13.52119044          4.99725718
+   atom               3.06453655        6.05965705        5.15613072  C
+     velocity           2.66084638          5.99497815         -5.33880442
+   atom               9.26837875        7.17695946        5.23137164  C
+     velocity           3.95343753         -0.59066060          4.48041242
+   atom               8.69362053        7.27736336        4.24500153  H
+     velocity          19.02626173        -11.45203241         14.46734416
+   atom               9.35910243        8.06990471        6.28136749  C
+     velocity          -1.46710013          0.45572959         -4.18088252
+   atom               8.63108631        8.92090012        6.40651190  H
+     velocity         -14.14366107        -10.97037749        -10.69343534
+   atom               3.91777228        5.88217293        6.28161779  C
+     velocity          10.33666959          1.03890838         -7.25497838
+   atom               4.58647518        5.03681722        6.27689284  H
+     velocity          -8.53858190          5.82179908        -14.65911892
+   atom               4.01890175        6.78845691        7.33619102  C
+     velocity           0.18813320         10.21109973         11.22665388
+   atom               4.63198039        6.56448735        8.24303364  H
+     velocity          18.46616813         28.54518430          0.73028513
+   atom              10.27384367        7.91551447        7.40700980  C
+     velocity          -3.98607004          5.50955575         -3.19353067
+   atom              10.46085832        8.74412072        8.48980307  O
+     velocity           0.57046847         -3.52230994         -7.23598288
+   atom               9.52578268        9.19552217        8.57184850  H
+     velocity           6.28483771         42.67078308         -8.22408909
+   atom               5.63938043        8.35709335        4.10672919  C
+     velocity          -3.24624121         -2.71748866         -3.31016966
+   atom               6.71689537        8.29781613        4.21036713  H
+     velocity         -17.10486352          7.39599874        -11.79459113
+   atom               5.28310440        7.27674221        4.01459723  H
+     velocity         -17.14838488         26.51172448        -19.17924853
+   atom               5.22264179        8.83959954        5.01992173  H
+     velocity          -7.96740976         -1.10629781          3.61832313
+   atom               5.30244064        9.11864888        2.82199985  C
+     velocity           2.54355817          5.11890306          0.19715665
+   atom               4.15618822        9.17004471        2.29728585  O
+     velocity          -6.86052319         -5.41046672         -2.08657552
+   atom               6.34730622        0.41301009        2.15895343  N
+     velocity           4.18655492          1.18188816         -2.80940901
+   atom               7.33427743        0.31285454        2.45169242  H
+     velocity          38.02081425         17.45798752          8.71959588
+   atom               6.23692688        1.24225797        0.98064487  C
+     velocity          -0.24748799          6.62900829         -0.06037749
+   atom               0.30475454        1.92777010        0.58843483  C
+     velocity          -2.92172150          1.66524707         -3.59184105
+   atom               1.21518107        1.73170838        1.10940596  H
+     velocity           4.22559940         22.15230854         13.29402675
+   atom               5.82629383        2.81242470       11.13677728  C
+     velocity          -4.29823791          2.12061601         -9.27723160
+   atom               6.80033171        3.31047338       10.95855582  H
+     velocity         -29.48761609         13.41509740          5.69981357
+   atom               5.09905663        1.51178830        0.24655369  C
+     velocity          -0.59803864          1.48872697         -5.73471901
+   atom               4.20699588        0.92361320        0.47141478  H
+     velocity          -8.11569287         23.62494300         -6.81591057
+   atom              10.58965652        2.31041859       10.64666666  C
+     velocity           2.90519122          0.73171512          3.38153694
+   atom               9.70604544        2.47841903       10.01899850  H
+     velocity         -18.19745442        -16.10111735        -12.63776280
+   atom              11.74281447        3.03386652       10.30510029  C
+     velocity          -2.22476457          4.68564760          2.17912037
+   atom               4.60714165        3.88056275        9.24739547  O
+     velocity           0.65672497         -3.08111881          8.41144471
+   atom               5.54070792        3.82401439        8.81315491  H
+     velocity         -14.32343936          4.50353500         19.37790507
+------------------------------------------------------------
+          Begin self-consistency loop: Re-initialization.
+
+  Date     :  20191115, Time     :  203119.803
+------------------------------------------------------------
+  | Extrapolation coeffs:  3.00E+00 -3.00E+00  1.00E+00
+  Mapping all atomic coordinates to central unit cell.
+
+  Initializing the k-points
+          Using symmetry for reducing the k-points
+  | k-points reduced from:        8 to        8
+  | Number of k-points                             :         8
+  The eigenvectors in the calculations are REAL.
+  | Number of basis functions in the Hamiltonian integrals :      5426
+  | Number of basis functions in a single unit cell        :       796
+  | Consuming          5 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :         175
+  | Number of super-cells (after PM_index) [n_cells]             :          42
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049763
+  Partitioning the integration grid into batches with parallel hashing+maxmin method.
+  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
+  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
+  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
+  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
+  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
+  | The sparse table of interatomic distances needs       5117.84 kbyte instead of     18313.35 kbyte of memory.
+  | Net number of integration points:   431624
+  | of which are non-zero points    :   343390
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :     320.0000000000
+  | Integrated number of electrons on 3D grid     :     319.9968847021
+  | Charge integration error                      :      -0.0031152979
+  | Normalization factor for density and gradient :       1.0000097354
+  Calculating total energy contributions from superposition of free atom densities.
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:           80
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work       24.776 s, elapsed       29.107 s
+  Normalizing  ScaLAPACK eigenvectors
+
+  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. reinitialization             :        1.005 s           1.004 s
+  | Boundary condition initialization          :        0.452 s           0.452 s
+  | Integration                                :        0.134 s           0.133 s
+  | Grid partitioning                          :        0.164 s           0.163 s
+  | Preloading free-atom quantities on grid    :        0.177 s           0.176 s
+  | Free-atom superposition energy             :        0.018 s           0.018 s
+  | K.-S. eigenvector reorthonormalization     :        0.057 s           0.045 s
+------------------------------------------------------------
+Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
+  SCF    1 : -0.14E-02 |  0.99E+00 |  -0.32E+05 | -0.56E+05 |             . |        0.818 s |        0.817 s
+  SCF    2 : -0.13E-02 |  0.11E-02 |   0.25E-01 | -0.14E-04 |             . |        0.877 s |        0.861 s
+  SCF    3 : -0.12E-02 |  0.72E-03 |   0.43E-01 | -0.33E-04 |             . |        0.880 s |        0.870 s
+  SCF    4 : -0.13E-02 |  0.32E-03 |   0.22E-01 | -0.13E-04 |             . |        0.883 s |        0.869 s
+  SCF    5 : -0.13E-02 |  0.89E-04 |  -0.19E-02 |  0.27E-05 |             . |        0.883 s |        0.866 s
+  SCF    6 : -0.14E-02 |  0.25E-04 |  -0.17E-02 |  0.11E-05 |             . |        0.886 s |        0.868 s
+  SCF    7 : -0.14E-02 |  0.11E-04 |  -0.41E-03 |  0.38E-06 |             . |        0.887 s |        0.874 s
+  SCF    8 : -0.14E-02 |  0.42E-05 |   0.22E-03 | -0.62E-07 |      0.48E+01 |        1.006 s |        0.991 s
+  SCF    9 : -0.14E-02 |  0.17E-05 |   0.12E-04 | -0.46E-07 |      0.44E-04 |        2.001 s |        1.986 s
+
+  Total energy components:
+  | Sum of eigenvalues            :       -1179.86760573 Ha      -32105.83107870 eV
+  | XC energy correction          :        -281.04375650 Ha       -7647.58971940 eV
+  | XC potential correction       :         361.22147442 Ha        9829.33643016 eV
+  | Free-atom electrostatic energy:        -924.11698570 Ha      -25146.50262094 eV
+  | Hartree energy correction     :         -36.52086648 Ha        -993.78334017 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :       -2060.32774000 Ha      -56064.37032905 eV
+  | Total energy, T -> 0          :       -2060.32774000 Ha      -56064.37032905 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :       -2060.32774000 Ha      -56064.37032905 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :        2052.54145779 Ha       55852.49481018 eV
+  | Electrostatic energy          :       -3831.82544129 Ha     -104269.27541982 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.46386110 Ha          12.62230279 eV
+  | Sum of eigenvalues per atom                           :        -401.32288848 eV
+  | Total energy (T->0) per atom                          :        -700.80462911 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :        -700.80462911 eV
+  What follows are estimated values for band gap, HOMO, LUMO, etc.
+  | They are estimated on a discrete k-point grid and not necessarily exact.
+  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+  Highest occupied state (VBM) at     -6.66324258 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -3.65962152 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      3.00362106 eV between HOMO at k-point 2 and LUMO at k-point 4
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      3.08688763 eV for k_point 4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Self-consistency cycle converged.
+
+
+  |   0.000000    498.961    406.218    486.430     -6.065     17.834     -6.314
+  |   0.003624    498.939    406.199    486.407     -6.065     17.834     -6.314
+  |   0.019427    498.353    405.685    485.776     -6.055     17.829     -6.305
+  |   0.049278    495.080    402.818    482.251     -6.001     17.801     -6.257
+  |   0.095887    484.580    393.641    470.940     -5.826     17.701     -6.100
+  |   0.163858    459.149    371.541    443.536     -5.408     17.401     -5.703
+  |   0.260739    408.747    328.373    389.493     -4.592     16.529     -4.869
+  |   0.399006    326.393    260.106    303.456     -3.299     14.181     -3.467
+  |   0.600000    219.828    176.398    199.244     -1.783      9.468     -1.791
+  |   0.902242    120.052    100.992    109.262     -0.653      4.117     -0.591
+  |   1.380693     55.303     50.088     52.182     -0.161      1.114     -0.130
+  |   2.197021     22.529     21.571     21.957     -0.029      0.205     -0.022
+  |   3.754417      7.838      7.718      7.767     -0.004      0.026     -0.003
+  |   7.305481      2.084      2.076      2.079     -0.000      0.002     -0.000
+  |  18.530638      0.325      0.324      0.325     -0.000      0.000     -0.000
+  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
+  | ATOM   1  C   38.164704         10.601821
+  | ATOM   2  H    2.166028          2.292287
+  | ATOM   3  H    1.685659          1.941326
+  | ATOM   4  H    1.987485          2.168397
+  | ATOM   5  C   40.349534         11.157916
+  | ATOM   6  O   12.268164          4.461276
+  | ATOM   7  N   21.567701          6.741380
+  | ATOM   8  H    2.217870          2.341656
+  | ATOM   9  C   37.559226         10.354740
+  | ATOM  10  C   28.849556          8.534229
+  | ATOM  11  H    2.029973          2.167193
+  | ATOM  12  C   32.649569          9.297911
+  | ATOM  13  H    2.282795          2.421142
+  | ATOM  14  C   30.282787          8.735457
+  | ATOM  15  H    2.079275          2.295638
+  | ATOM  16  C   29.559998          8.624151
+  | ATOM  17  H    2.169368          2.270858
+  | ATOM  18  C   35.259827          9.901791
+  | ATOM  19  O   15.387243          5.372702
+  | ATOM  20  H    3.974324          3.477294
+  | ATOM  21  C   38.413066         10.573996
+  | ATOM  22  H    1.969921          2.174865
+  | ATOM  23  H    2.013904          2.159059
+  | ATOM  24  H    2.156182          2.260535
+  | ATOM  25  C   43.756611         11.672316
+  | ATOM  26  O   13.133188          4.679896
+  | ATOM  27  N   21.882963          6.738540
+  | ATOM  28  H    2.363109          2.417145
+  | ATOM  29  C   38.417772         10.422532
+  | ATOM  30  C   31.797730          9.031762
+  | ATOM  31  H    2.354112          2.447439
+  | ATOM  32  C   30.464905          8.759585
+  | ATOM  33  H    2.257224          2.390425
+  | ATOM  34  C   27.951536          8.305359
+  | ATOM  35  H    2.178688          2.322326
+  | ATOM  36  C   32.539588          9.355181
+  | ATOM  37  H    2.287218          2.384130
+  | ATOM  38  C   34.835366          9.835474
+  | ATOM  39  O   13.578771          4.830488
+  | ATOM  40  H    3.137051          3.023955
+  | ATOM  41  C   36.299353         10.209669
+  | ATOM  42  H    2.057194          2.243849
+  | ATOM  43  H    2.127304          2.288837
+  | ATOM  44  H    1.768623          1.979081
+  | ATOM  45  C   41.324538         11.300214
+  | ATOM  46  O   12.617384          4.528797
+  | ATOM  47  N   20.788187          6.511793
+  | ATOM  48  H    2.236774          2.362175
+  | ATOM  49  C   39.041571         10.691871
+  | ATOM  50  C   32.412417          9.199220
+  | ATOM  51  H    2.565375          2.572697
+  | ATOM  52  C   31.295038          8.890437
+  | ATOM  53  H    2.404617          2.421000
+  | ATOM  54  C   30.321956          8.764756
+  | ATOM  55  H    2.135561          2.276732
+  | ATOM  56  C   31.041589          8.952784
+  | ATOM  57  H    2.510579          2.549723
+  | ATOM  58  C   34.240869          9.702884
+  | ATOM  59  O   14.994333          5.260502
+  | ATOM  60  H    4.024096          3.511214
+  | ATOM  61  C   40.659111         10.949851
+  | ATOM  62  H    1.725690          1.938006
+  | ATOM  63  H    2.319587          2.363932
+  | ATOM  64  H    2.416828          2.495416
+  | ATOM  65  C   41.513172         11.316306
+  | ATOM  66  O   12.502706          4.512882
+  | ATOM  67  N   22.271267          6.923469
+  | ATOM  68  H    2.450704          2.483073
+  | ATOM  69  C   37.022786         10.192124
+  | ATOM  70  C   29.711394          8.613451
+  | ATOM  71  H    2.194265          2.345221
+  | ATOM  72  C   30.885889          8.887559
+  | ATOM  73  H    2.219812          2.357845
+  | ATOM  74  C   29.537184          8.574456
+  | ATOM  75  H    2.170347          2.291559
+  | ATOM  76  C   33.681012          9.542799
+  | ATOM  77  H    2.476924          2.503208
+  | ATOM  78  C   35.389444          9.953182
+  | ATOM  79  O   14.769961          5.178327
+  | ATOM  80  H    3.571778          3.284380
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :   0.246819E-02 -0.375981E-02  0.340361E-02 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.446015E-15  0.178406E-15  0.724775E-15 eV/A
+
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.560695525629040E+05 eV
+  | Total energy corrected        :         -0.560695525629040E+05 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -0.560695525629040E+05 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |    1         -0.162061322283865E+01          0.142807606345802E+00         -0.118916875023197E+01
+  |    2          0.111915061806633E+01         -0.175945915217592E+00         -0.101660914593695E+01
+  |    3          0.102560668667216E+01         -0.543352815831929E+00          0.860758198300264E+00
+  |    4         -0.697683371473184E-01          0.320638360097119E+00          0.411264102950554E+00
+  |    5          0.307449410083766E-01         -0.707104499767361E+00          0.186100178652016E+00
+  |    6         -0.582606599144224E-01          0.386171384101780E+00          0.568336094091030E+00
+  |    7         -0.898274291364297E+00          0.900367798170598E-01          0.438699038964326E+00
+  |    8          0.548453915548786E+00          0.372762772551686E+00          0.566691849990026E+00
+  |    9         -0.347963301772989E+00          0.471210071310265E+00         -0.108079147137164E+01
+  |   10          0.144407632964096E+01         -0.209230478482897E+00          0.385151207445449E+00
+  |   11         -0.120534503491431E+01          0.563231715161964E+00         -0.329994628144288E-02
+  |   12         -0.248319343908333E-01         -0.801070476350319E+00         -0.681483638475262E+00
+  |   13          0.228284161223073E+00          0.148807743093343E-01         -0.409923098087317E+00
+  |   14         -0.809017107251729E+00          0.100130821221086E+01          0.134587068551647E+01
+  |   15          0.118112763311392E+01          0.195165121379684E+00          0.105561367113520E+01
+  |   16         -0.714047687449498E+00         -0.888661429542944E+00         -0.299943573341837E+01
+  |   17          0.286634910600103E+00          0.929796006723822E-02          0.115839321545487E+00
+  |   18          0.242308121955670E+00         -0.653558598061046E+00          0.101019041245442E+01
+  |   19         -0.642866688733617E+00          0.356255835801742E+00         -0.716231685593110E-01
+  |   20          0.124941162335332E+00          0.553195832084962E+00          0.312821265713270E+00
+  |   21         -0.418320377179134E+00          0.195334154338276E+00          0.109518617033941E+01
+  |   22         -0.854148712912031E-01         -0.398881375562099E+00          0.176531518838158E+00
+  |   23          0.565764340813920E-01          0.451575663205569E+00          0.184179440937170E+00
+  |   24          0.126840144939600E+01         -0.186870690200540E+00         -0.365946155719864E+00
+  |   25          0.954140331820302E-01         -0.530898273366034E+00          0.932086767801819E+00
+  |   26         -0.144506688886876E+01          0.142445592413202E+00         -0.918089018867716E+00
+  |   27         -0.625088365808899E+00         -0.184574387652058E-01         -0.779368147733993E+00
+  |   28          0.141997167390172E+00          0.246350271806489E+00         -0.176190400979097E+00
+  |   29          0.185293401528916E+01         -0.461746231581707E+00          0.607888630947634E-01
+  |   30          0.672800115467016E-01          0.602523076088870E+00          0.658716257191724E-01
+  |   31          0.434542047833457E+00          0.159105289790588E-01          0.261297796016532E+00
+  |   32         -0.176198954935516E+01         -0.104159106409018E+00         -0.139150309795456E+01
+  |   33          0.399888736850835E-01          0.101892744384240E+00          0.344002621951420E-01
+  |   34          0.590241424164589E+00          0.532205038683657E+00          0.853863960570229E-01
+  |   35         -0.249237373798103E+00          0.455977924028111E+00         -0.315658014196172E+00
+  |   36         -0.310374848631994E+01         -0.326463203323171E+00         -0.121024528225694E+01
+  |   37          0.112864923876676E+01         -0.251314230120566E+00          0.560280704123678E+00
+  |   38          0.307293550202110E+01          0.944034906365245E-01          0.177860483130641E+01
+  |   39          0.606200248093215E-01         -0.739729905296431E-01         -0.765057911460315E-01
+  |   40         -0.580364052480198E+00         -0.287442977045934E+00          0.621712604534666E+00
+  |   41          0.753162642583939E+00         -0.601513921668572E+00          0.127802507771061E+01
+  |   42         -0.802468276801007E-01          0.209145527002343E+00         -0.429430473195544E+00
+  |   43         -0.342089394745694E+00          0.225636920168301E+00         -0.202298089472334E+00
+  |   44         -0.589197502136415E+00         -0.169845856180649E+00         -0.517717450550333E+00
+  |   45          0.179236719698313E+01         -0.194924320022476E+00         -0.137604310506980E+01
+  |   46         -0.164802450749538E+01         -0.325431417544073E+00          0.318015405312446E+00
+  |   47          0.711161403972189E+00          0.140188388185324E+01          0.185499762836682E+01
+  |   48         -0.362464027532299E+00          0.678163130208837E-01         -0.143673684195614E+00
+  |   49         -0.138852402262699E+00          0.263283729050281E+00          0.152025360426440E+01
+  |   50          0.552844250610886E+00         -0.128236548785985E+01         -0.222408312403217E+01
+  |   51         -0.434715466935066E-01          0.539296197532710E+00          0.152072068236372E+01
+  |   52         -0.723709021326926E+00          0.182222736400452E+01          0.237738959549002E+01
+  |   53          0.715324181870886E+00         -0.699040722730593E+00         -0.538677535835116E+00
+  |   54         -0.106682069373566E+00          0.196546691127503E+00         -0.904165406177740E+00
+  |   55          0.458892692117355E+00         -0.625429111096735E+00          0.943185095734494E-01
+  |   56          0.110324947356543E-01         -0.550521311506128E+00          0.324376164182656E+00
+  |   57         -0.122613723691885E+00         -0.376237935925909E-01         -0.810598811301864E+00
+  |   58          0.184836559286189E+00         -0.114857272765708E+01         -0.167132805093197E+01
+  |   59         -0.241446390947639E+01          0.600814029203136E+00         -0.127286979371545E+01
+  |   60          0.835254866905740E+00         -0.239260347099004E+00          0.695774410497610E+00
+  |   61         -0.640930672294562E+00         -0.164107812816017E+00         -0.699647044088716E+00
+  |   62          0.713472823477068E+00          0.509574280385391E-01          0.220466698710047E+00
+  |   63          0.908596165691442E-01          0.881649989799164E+00          0.185912876375209E+00
+  |   64          0.595845494111441E-01         -0.379303558699425E+00         -0.640564442996223E+00
+  |   65          0.586362948785889E+00          0.247443126819247E+00         -0.101032360342541E+01
+  |   66          0.458399210366244E+00         -0.274386927504769E+00          0.849027020490315E+00
+  |   67         -0.488768174191989E+00         -0.238673898784634E-01         -0.230330239667250E+00
+  |   68         -0.818159520917193E+00         -0.120069397919157E+00          0.285727903795979E+00
+  |   69          0.239646740223171E-01         -0.796236821650285E-01          0.749182870465116E+00
+  |   70          0.150459798751821E-01         -0.808720538680104E-02         -0.607867253620370E-01
+  |   71          0.624950627031297E+00          0.567009713285750E-01          0.313629771063406E+00
+  |   72          0.384932133379842E-01          0.649627046429781E+00         -0.102637970238140E+01
+  |   73         -0.364086948232368E+00          0.966677647367694E-01         -0.329994908528108E+00
+  |   74         -0.180322739444452E+01         -0.561572969421944E+00         -0.172020710450034E+01
+  |   75         -0.610208878206879E-01          0.183802920657107E+00          0.710984767656691E-01
+  |   76          0.611852197891961E+00          0.107354545035462E+00          0.120430904370817E+01
+  |   77          0.240410534257686E+00         -0.502289165373144E+00          0.619687457482547E+00
+  |   78          0.194370448324597E+00         -0.106786699626629E+01          0.159449348592651E+01
+  |   79          0.102756898594160E+01         -0.190622767001431E+00         -0.611478629521040E+00
+  |   80         -0.332894039493315E+00          0.949022263937175E+00         -0.846309041020498E-01
+
+  Save eigenvectors for extrapolation
+  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this force evaluation             :       16.538 s          16.757 s
+
+------------------------------------------------------------
+  Molecular dynamics: Attempting to update all nuclear coordinates.
+
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  -0.446015E-15  0.178406E-15  0.724775E-15 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.802828E-15 -0.356812E-15  0.334511E-15 eV/A
+------------------------------------------------------------
+  Advancing structure using Born-Oppenheimer Molecular Dynamics:
+  Complete information for previous time-step:
+  | Time step number          :        3
+  | Simulation time           :           0.150000000000000E-02 ps
+  | Electronic free energy    :          -0.560695525629040E+05 eV
+  | Temperature (nuclei)      :           0.325608656806269E+03 K
+  | Nuclear kinetic energy    :           0.336705778041686E+01 eV
+  | Total energy (el.+nuc.)   :          -0.560661855051236E+05 eV
+------------------------------------------------------------
+  Atomic structure (and velocities) as used in the preceding time step:
+                      x [A]             y [A]             z [A]       Atom
+   atom               8.29502512        5.26944090        9.63976360  C
+     velocity           0.46532726         -1.74829366          6.48233458
+   atom               7.32917119        5.53384018       10.19110434  H
+     velocity           7.64263774         -4.33552186        -12.15055757
+   atom               8.92956047        4.77627803       10.33114888  H
+     velocity         -18.88469551         -4.73888211         -4.68051864
+   atom               8.80818248        6.14428904        9.21792950  H
+     velocity          -0.37165181         16.46075023         -6.97170346
+   atom               8.04365348        4.36744397        8.41905821  C
+     velocity          -4.38717758         -3.76444355          1.40215669
+   atom               6.89459815        4.08739900        7.99890545  O
+     velocity          -2.02478531         -6.82381511         -0.77169950
+   atom               9.13734971        3.81148748        7.78608797  N
+     velocity          -2.02464335         -3.46622091          0.91648444
+   atom              10.06327703        3.91188135        8.18110243  H
+     velocity           9.60448951         -4.97536451         -4.18680714
+   atom               9.08197460        2.93957846        6.68997702  C
+     velocity          -2.28455912          3.73197880         -2.49694589
+   atom               7.94125949        2.87895228        5.85951825  C
+     velocity           4.13039423          0.15562252         -1.48237128
+   atom               7.10451624        3.40869334        6.20915260  H
+     velocity          -0.99368656        -23.98492416         26.95102931
+   atom               7.92991305        2.15284197        4.68907412  C
+     velocity           3.35819747          2.34322884          0.32835826
+   atom               6.96098954        2.07270317        4.19072439  H
+     velocity         -17.19763007         -1.29682836         -0.95410391
+   atom               3.14828261        2.25937494        6.24567116  C
+     velocity           7.35909580         -3.76329496        -10.60470580
+   atom               4.06929550        2.33138317        6.74948908  H
+     velocity          -8.89086261         21.15006316         -0.77432307
+   atom               3.11436999        1.46486815        5.16638961  C
+     velocity          -4.09327254          1.35660626          5.86585477
+   atom               3.96611620        0.87162532        4.86418677  H
+     velocity         -10.76866192        -13.59218469        -28.63745623
+   atom               9.06545082        1.41064409        4.28958028  C
+     velocity          -2.11382479         -6.77568047          6.24609280
+   atom               1.93053742        0.50250084        3.26840181  O
+     velocity          -2.70002661         -0.70227157          4.71088864
+   atom               2.81566241        0.06399158        2.97698975  H
+     velocity          21.64671260         27.10728811        -31.72201059
+   atom               6.28835779        0.32330385        7.46961822  C
+     velocity          -1.83135603         -0.82648467         -0.15939253
+   atom               6.30416119        8.77147694        6.83686495  H
+     velocity           4.98065687        -21.54896731         18.21683072
+   atom               6.87234032        1.05655765        6.91881689  H
+     velocity          -4.70070920        -18.34759704         11.79734225
+   atom               5.20120193        0.63158953        7.61480660  H
+     velocity           4.80770709          3.81334505         22.35555539
+   atom               6.88311908        9.32889268        8.86459005  C
+     velocity           2.78725403          6.81805462          3.08084794
+   atom               8.09993625        0.03339572        9.23906719  O
+     velocity           3.33064625          6.14375512         -0.46014414
+   atom               5.88104495        8.88834601        9.71323458  N
+     velocity           6.82806173         -7.44132642          4.00494428
+   atom               4.94450135        8.91976100        9.28875092  H
+     velocity          -2.67934700         -6.46319258         19.25065304
+   atom               5.81431650        8.04119895       10.84114095  C
+     velocity          -3.28522892         -1.98779789          3.12851242
+   atom              11.75574174        7.26227294       11.11032645  C
+     velocity          -1.08168582          2.62195580          2.97271342
+   atom              10.82398092        7.37350173       10.52743592  H
+     velocity           1.55706013        -18.86493953        -32.18231884
+   atom               6.29567506        6.35393677        0.57433473  C
+     velocity          11.00891852         -5.08929986         -0.55592583
+   atom               5.42762635        5.72082876        0.77101995  H
+     velocity         -23.65345624          8.21175463         -9.90361390
+   atom               1.46470321        7.81860829        0.01070660  C
+     velocity           1.29560767          5.02273666         -0.62275245
+   atom               7.92589261        8.34503210       11.40541252  H
+     velocity          17.69863379        -16.69737364        -23.60295620
+   atom               1.54671285        6.91898389        1.05442155  C
+     velocity          10.27044803          2.02975394         -2.96123114
+   atom               2.36579503        6.85993953        1.71736562  H
+     velocity           3.77901229         14.77713316         31.11417415
+   atom               7.43977930        6.13470434        1.25904808  C
+     velocity           2.72157906          0.25625736         -2.68605765
+   atom               7.56278442        5.18242658        2.23215761  O
+     velocity          -4.45811316         -2.98362515          9.12158738
+   atom               6.65334151        4.98689377        2.54924857  H
+     velocity         -25.00844049        -11.51205472          9.47066671
+   atom               3.80779667        3.81933768        2.21043643  C
+     velocity           0.66138519         -6.62630596         -5.96277031
+   atom               4.39867554        4.08811672        1.34296672  H
+     velocity           3.59962092         -9.82160847         11.12134214
+   atom               4.23383613        2.84260679        2.53763595  H
+     velocity           5.95473776         20.80882522         11.99369809
+   atom               2.74935315        3.71413586        2.04352380  H
+     velocity         -14.83549167          4.14153160         14.30992168
+   atom               4.07483892        4.77059073        3.35300075  C
+     velocity          -6.08512547         -8.59114803          0.82291502
+   atom               5.26801023        5.17793309        3.54810713  O
+     velocity          -2.50522627         -5.62726626          5.68484615
+   atom               2.98708618        5.13106040        4.03866494  N
+     velocity          -3.70396420          4.57986418         -6.87071639
+   atom               2.08158810        4.78330981        3.74132536  H
+     velocity         -20.84858959        -13.51648151          4.05914132
+   atom               3.06583990        6.06269304        5.15360431  C
+     velocity           2.57880303          6.12484882         -4.74750643
+   atom               9.27040481        7.17653771        5.23338169  C
+     velocity           4.16316196         -1.10103666          3.57343567
+   atom               8.70328684        7.27221351        4.25431506  H
+     velocity          19.22857382         -9.00908635         22.26635056
+   atom               9.35829585        8.07031721        6.27951225  C
+     velocity          -1.75850579          1.19095742         -3.23302308
+   atom               8.62488223        8.91450849        6.40048816  H
+     velocity         -10.69630210        -14.45615198        -13.33660159
+   atom               3.92295231        5.88266951        6.27787570  C
+     velocity          10.33864357          1.03263699         -7.66575396
+   atom               4.58253248        5.03919244        6.26964917  H
+     velocity          -6.78721305          3.25369187        -14.26161837
+   atom               4.01899630        6.79353375        7.34188173  C
+     velocity           0.19131171         10.04313237         11.44657280
+   atom               4.64107749        6.57875370        8.24236917  H
+     velocity          17.90076077         28.44265454         -3.26881284
+   atom              10.27186842        7.91815812        7.40524221  C
+     velocity          -3.91337808          5.05663451         -3.87083914
+   atom              10.46097152        8.74238462        8.48607866  O
+     velocity          -0.13762187         -3.38161360         -7.64073012
+   atom               9.52976611        9.21678475        8.56862525  H
+     velocity           9.96572463         41.95258962         -4.78142272
+   atom               5.63771205        8.35567928        4.10500104  C
+     velocity          -3.46548184         -2.86110308         -3.59680092
+   atom               6.70891567        8.30164369        4.20467595  H
+     velocity         -14.25195795          7.77705794        -10.85476066
+   atom               5.27469820        7.29142245        4.00521882  H
+     velocity         -16.59495407         31.47039389        -18.31192107
+   atom               5.21867830        8.83863386        5.02105455  H
+     velocity          -7.78439632         -2.83907362          0.73269228
+   atom               5.30378549        9.12123358        2.82200322  C
+     velocity           2.80746960          5.21910923         -0.19617330
+   atom               4.15277812        9.16731417        2.29630491  O
+     velocity          -6.75109124         -5.50244898         -1.83386469
+   atom               6.34932116        0.41360160        2.15751407  N
+     velocity           3.94569949          1.17891037         -2.91838694
+   atom               7.35294813        0.32140315        2.45656932  H
+     velocity          35.38343352         16.80986491         10.43759520
+   atom               6.23680966        1.24557227        0.98069040  C
+     velocity          -0.22962227          6.61262568          0.24151784
+   atom               0.30327201        1.92859520        0.58662771  C
+     velocity          -2.96203467          1.64856408         -3.62645062
+   atom               1.21829666        1.74282330        1.11658231  H
+     velocity           7.72676727         22.36554546         15.10326925
+   atom               5.82416961        2.81356760       11.13201352  C
+     velocity          -4.24070441          2.41625720         -9.73365457
+   atom               6.78480376        3.31714673       10.96108257  H
+     velocity         -31.92720243         13.57804723          4.26377575
+   atom               5.09856510        1.51247166        0.24350389  C
+     velocity          -1.34518846          1.25393536         -6.44506756
+   atom               4.20293544        0.93576088        0.46805045  H
+     velocity          -8.26690023         24.73521870         -6.55851842
+   atom              10.59120937        2.31079140       10.64850709  C
+     velocity           3.22856840          0.76717884          3.92272320
+   atom               9.69686058        2.46977841       10.01318106  H
+     velocity         -17.79439062        -18.48328970        -10.15189708
+   atom              11.74172198        3.03611239       10.30634536  C
+     velocity          -2.14594394          4.27728923          2.81037070
+   atom               4.60756857        3.87899676        9.25155779  O
+     velocity           1.00875791         -3.16070195          8.23246489
+   atom               5.53285041        3.82743528        8.82290328  H
+     velocity         -16.51166675          9.11292303         19.29419968
+------------------------------------------------------------
+          Begin self-consistency loop: Re-initialization.
+
+  Date     :  20191115, Time     :  203136.589
+------------------------------------------------------------
+  | Extrapolation coeffs:  3.00E+00 -3.00E+00  1.00E+00
+  Mapping all atomic coordinates to central unit cell.
+
+  Initializing the k-points
+          Using symmetry for reducing the k-points
+  | k-points reduced from:        8 to        8
+  | Number of k-points                             :         8
+  The eigenvectors in the calculations are REAL.
+  | Number of basis functions in the Hamiltonian integrals :      5427
+  | Number of basis functions in a single unit cell        :       796
+  | Consuming          5 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :         175
+  | Number of super-cells (after PM_index) [n_cells]             :          42
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049676
+  Partitioning the integration grid into batches with parallel hashing+maxmin method.
+  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
+  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
+  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
+  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
+  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
+  | The sparse table of interatomic distances needs       5120.38 kbyte instead of     18313.35 kbyte of memory.
+  | Net number of integration points:   431624
+  | of which are non-zero points    :   343401
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :     320.0000000000
+  | Integrated number of electrons on 3D grid     :     319.9968847122
+  | Charge integration error                      :      -0.0031152878
+  | Normalization factor for density and gradient :       1.0000097354
+  Calculating total energy contributions from superposition of free atom densities.
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:           80
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work       24.864 s, elapsed       28.593 s
+  Normalizing  ScaLAPACK eigenvectors
+
+  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. reinitialization             :        1.078 s           1.078 s
+  | Boundary condition initialization          :        0.457 s           0.457 s
+  | Integration                                :        0.134 s           0.134 s
+  | Grid partitioning                          :        0.228 s           0.228 s
+  | Preloading free-atom quantities on grid    :        0.179 s           0.178 s
+  | Free-atom superposition energy             :        0.018 s           0.017 s
+  | K.-S. eigenvector reorthonormalization     :        0.059 s           0.047 s
+------------------------------------------------------------
+Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
+  SCF    1 : -0.14E-02 |  0.99E+00 |  -0.32E+05 | -0.56E+05 |             . |        0.819 s |        0.818 s
+  SCF    2 : -0.13E-02 |  0.11E-02 |   0.27E-01 | -0.15E-04 |             . |        0.894 s |        0.879 s
+  SCF    3 : -0.11E-02 |  0.74E-03 |   0.46E-01 | -0.36E-04 |             . |        0.884 s |        0.871 s
+  SCF    4 : -0.12E-02 |  0.33E-03 |   0.24E-01 | -0.15E-04 |             . |        0.934 s |        0.866 s
+  SCF    5 : -0.13E-02 |  0.96E-04 |  -0.80E-03 |  0.24E-05 |             . |        0.896 s |        0.891 s
+  SCF    6 : -0.13E-02 |  0.25E-04 |  -0.19E-02 |  0.11E-05 |      0.48E+01 |        1.008 s |        0.992 s
+  SCF    7 : -0.14E-02 |  0.10E-04 |  -0.41E-03 |  0.40E-06 |      0.47E-03 |        1.986 s |        1.972 s
+
+  Total energy components:
+  | Sum of eigenvalues            :       -1179.83394731 Ha      -32104.91518652 eV
+  | XC energy correction          :        -281.03544085 Ha       -7647.36343900 eV
+  | XC potential correction       :         361.21078495 Ha        9829.04555494 eV
+  | Free-atom electrostatic energy:        -924.16180340 Ha      -25147.72217260 eV
+  | Hartree energy correction     :         -36.50658616 Ha        -993.39475276 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :       -2060.32699277 Ha      -56064.34999594 eV
+  | Total energy, T -> 0          :       -2060.32699277 Ha      -56064.34999594 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :       -2060.32699277 Ha      -56064.34999594 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :        2052.50861479 Ha       55851.60110655 eV
+  | Electrostatic energy          :       -3831.80016671 Ha     -104268.58766349 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.46378617 Ha          12.62026373 eV
+  | Sum of eigenvalues per atom                           :        -401.31143983 eV
+  | Total energy (T->0) per atom                          :        -700.80437495 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :        -700.80437495 eV
+  What follows are estimated values for band gap, HOMO, LUMO, etc.
+  | They are estimated on a discrete k-point grid and not necessarily exact.
+  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+  Highest occupied state (VBM) at     -6.66224725 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -3.65709431 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      3.00515294 eV between HOMO at k-point 2 and LUMO at k-point 4
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      3.08685096 eV for k_point 4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Self-consistency cycle converged.
+
+
+  |   0.000000    499.328    405.890    486.477     -5.742     17.817     -5.964
+  |   0.003624    499.307    405.871    486.455     -5.742     17.817     -5.964
+  |   0.019427    498.720    405.358    485.824     -5.733     17.811     -5.956
+  |   0.049278    495.442    402.495    482.300     -5.681     17.781     -5.909
+  |   0.095887    484.929    393.331    470.994     -5.518     17.677     -5.757
+  |   0.163858    459.463    371.263    443.605     -5.126     17.365     -5.373
+  |   0.260739    408.987    328.162    389.594     -4.363     16.473     -4.567
+  |   0.399006    326.508    260.002    303.601     -3.147     14.100     -3.221
+  |   0.600000    219.811    176.389    199.382     -1.711      9.376     -1.633
+  |   0.902242    119.997    101.010    109.331     -0.631      4.061     -0.525
+  |   1.380693     55.282     50.098     52.204     -0.156      1.097     -0.114
+  |   2.197021     22.526     21.574     21.962     -0.028      0.203     -0.019
+  |   3.754417      7.838      7.718      7.768     -0.004      0.026     -0.002
+  |   7.305481      2.084      2.076      2.079     -0.000      0.002     -0.000
+  |  18.530638      0.325      0.324      0.325     -0.000      0.000     -0.000
+  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
+  | ATOM   1  C   38.115784         10.595169
+  | ATOM   2  H    2.124030          2.261311
+  | ATOM   3  H    1.659675          1.917637
+  | ATOM   4  H    2.036953          2.207782
+  | ATOM   5  C   40.230151         11.140237
+  | ATOM   6  O   12.229322          4.448915
+  | ATOM   7  N   21.595577          6.744721
+  | ATOM   8  H    2.247756          2.361682
+  | ATOM   9  C   37.490526         10.353868
+  | ATOM  10  C   28.700218          8.494673
+  | ATOM  11  H    2.049536          2.181727
+  | ATOM  12  C   32.790644          9.322151
+  | ATOM  13  H    2.323646          2.449453
+  | ATOM  14  C   30.269437          8.735720
+  | ATOM  15  H    2.065504          2.283698
+  | ATOM  16  C   29.551185          8.616042
+  | ATOM  17  H    2.194192          2.286876
+  | ATOM  18  C   35.217881          9.888353
+  | ATOM  19  O   15.605420          5.435349
+  | ATOM  20  H    4.061661          3.522878
+  | ATOM  21  C   38.211573         10.540515
+  | ATOM  22  H    1.981603          2.185114
+  | ATOM  23  H    1.971103          2.125545
+  | ATOM  24  H    2.145936          2.252401
+  | ATOM  25  C   43.735603         11.672109
+  | ATOM  26  O   13.074147          4.662873
+  | ATOM  27  N   21.813435          6.720153
+  | ATOM  28  H    2.357324          2.413295
+  | ATOM  29  C   38.414969         10.421196
+  | ATOM  30  C   31.916383          9.056241
+  | ATOM  31  H    2.389040          2.469720
+  | ATOM  32  C   30.467895          8.754328
+  | ATOM  33  H    2.292949          2.416569
+  | ATOM  34  C   27.941404          8.301711
+  | ATOM  35  H    2.198072          2.334405
+  | ATOM  36  C   32.704291          9.387217
+  | ATOM  37  H    2.342798          2.419952
+  | ATOM  38  C   34.797543          9.822725
+  | ATOM  39  O   13.735528          4.876630
+  | ATOM  40  H    3.206740          3.062649
+  | ATOM  41  C   36.153618         10.181015
+  | ATOM  42  H    2.034769          2.225551
+  | ATOM  43  H    2.086797          2.257861
+  | ATOM  44  H    1.803554          2.006113
+  | ATOM  45  C   41.245983         11.290544
+  | ATOM  46  O   12.638778          4.536464
+  | ATOM  47  N   20.829304          6.523943
+  | ATOM  48  H    2.286651          2.395112
+  | ATOM  49  C   38.973580         10.683754
+  | ATOM  50  C   32.280180          9.166752
+  | ATOM  51  H    2.500822          2.527975
+  | ATOM  52  C   31.476067          8.924427
+  | ATOM  53  H    2.379674          2.406007
+  | ATOM  54  C   30.265173          8.762203
+  | ATOM  55  H    2.118789          2.262860
+  | ATOM  56  C   31.012943          8.952606
+  | ATOM  57  H    2.496870          2.540135
+  | ATOM  58  C   34.230675          9.693642
+  | ATOM  59  O   14.941486          5.248136
+  | ATOM  60  H    4.029011          3.515296
+  | ATOM  61  C   40.286255         10.881892
+  | ATOM  62  H    1.703462          1.920894
+  | ATOM  63  H    2.253264          2.315317
+  | ATOM  64  H    2.427274          2.505472
+  | ATOM  65  C   41.635712         11.341619
+  | ATOM  66  O   12.652398          4.561431
+  | ATOM  67  N   22.489605          6.974906
+  | ATOM  68  H    2.533228          2.538349
+  | ATOM  69  C   36.913138         10.163947
+  | ATOM  70  C   29.792445          8.629183
+  | ATOM  71  H    2.231045          2.371018
+  | ATOM  72  C   30.690013          8.849588
+  | ATOM  73  H    2.176274          2.326353
+  | ATOM  74  C   29.445098          8.553090
+  | ATOM  75  H    2.157969          2.282101
+  | ATOM  76  C   33.773472          9.563176
+  | ATOM  77  H    2.517771          2.533711
+  | ATOM  78  C   35.395201          9.954387
+  | ATOM  79  O   14.654941          5.143404
+  | ATOM  80  H    3.497115          3.244672
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :   0.746434E-02 -0.425931E-02  0.200804E-02 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.529643E-15 -0.535218E-15 -0.892031E-15 eV/A
+
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.560695329640749E+05 eV
+  | Total energy corrected        :         -0.560695329640749E+05 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -0.560695329640749E+05 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |    1         -0.152774576879900E+01          0.411108652100626E+00         -0.165268767489878E+01
+  |    2          0.916251579837587E+00         -0.115863400488624E+00         -0.878053603613720E+00
+  |    3          0.120699086883691E+01         -0.644524304088302E+00          0.103530185137847E+01
+  |    4         -0.178637993104903E+00          0.531470489450166E-01          0.533584426641516E+00
+  |    5          0.105924151927029E+00         -0.678555133633001E+00          0.190961108424353E+00
+  |    6         -0.644937607017315E-01          0.414739429354957E+00          0.602223422444965E+00
+  |    7         -0.686292173823784E+00          0.110461260563285E+00          0.516065018827857E+00
+  |    8          0.326179458003320E+00          0.364637958664289E+00          0.499625121711268E+00
+  |    9         -0.126594980689404E+00          0.334246185687698E+00         -0.114607843030807E+01
+  |   10          0.127379967415308E+01         -0.133352091156228E+00          0.489052317930772E+00
+  |   11         -0.113913609087471E+01          0.526804524863659E+00         -0.733786221112402E-01
+  |   12         -0.320049156746844E+00         -0.876338764346225E+00         -0.848954844302010E+00
+  |   13          0.498860213962653E+00          0.357174107704414E-01         -0.273991185404421E+00
+  |   14         -0.104662397750126E+01          0.136384403309943E+01          0.172274925881986E+01
+  |   15          0.127890489110203E+01          0.161787101380546E+00          0.105298494115009E+01
+  |   16         -0.470461085690542E+00         -0.128761647959423E+01         -0.338797658758449E+01
+  |   17          0.157717709207494E+00          0.147183823399989E+00          0.238970393754615E+00
+  |   18          0.121132867338147E+00         -0.523513208352935E+00          0.966826793522394E+00
+  |   19         -0.425870486440766E+00          0.255477835755191E+00         -0.155996310664166E+00
+  |   20         -0.413898784774052E-01          0.564321514875860E+00          0.388405221262966E+00
+  |   21         -0.476639165019962E+00         -0.122987651916827E+00          0.130268631477274E+01
+  |   22         -0.123441325087880E+00         -0.272053007484633E+00          0.215890962483247E+00
+  |   23          0.212865005087560E+00          0.662056261167131E+00         -0.621095472040156E-02
+  |   24          0.119610762528737E+01         -0.187986283658389E+00         -0.424893997809415E+00
+  |   25          0.656213053417514E-01         -0.589487508986834E+00          0.928791703394990E+00
+  |   26         -0.142077662896415E+01          0.172647067428821E+00         -0.899172053065048E+00
+  |   27         -0.729875998173242E+00          0.400444334234868E-01         -0.841819512877065E+00
+  |   28          0.202781468302682E+00          0.269050264016401E+00         -0.227555557415296E+00
+  |   29          0.197750564321722E+01         -0.418707318095515E+00          0.679793920216412E-01
+  |   30         -0.413280342197995E-01          0.534216932026511E+00         -0.588568537684419E-01
+  |   31          0.580137302884325E+00          0.157572983266540E-01          0.420986078102116E+00
+  |   32         -0.222995892032939E+01         -0.144534154623699E+00         -0.149716382819403E+01
+  |   33          0.322439699017338E+00          0.211428563263160E+00          0.298324790562518E-01
+  |   34          0.741338020246264E+00          0.482433154800952E+00          0.965095649596978E-01
+  |   35         -0.382754169829418E+00          0.434558091573106E+00         -0.271214652578743E+00
+  |   36         -0.292279779918362E+01         -0.376773538354755E+00         -0.925537415673649E+00
+  |   37          0.846939476606580E+00         -0.229799571536617E+00          0.292116597497713E+00
+  |   38          0.319520439122389E+01         -0.506621652242355E-01          0.200720248980283E+01
+  |   39         -0.290904436003473E+00         -0.554765473287813E-01         -0.617012474382163E-01
+  |   40         -0.187121524240934E+00         -0.151150342225297E+00          0.470463163293846E+00
+  |   41          0.349699984043342E+00         -0.409399544262440E+00          0.147524630611303E+01
+  |   42          0.143976069002493E-03          0.270438929866845E+00         -0.610638638215395E+00
+  |   43         -0.283323634330381E+00         -0.476818147536433E-01         -0.164580440966572E+00
+  |   44         -0.347247024583893E+00         -0.188362000504652E+00         -0.535339611855884E+00
+  |   45          0.189571896809860E+01         -0.902730237968054E-01         -0.139467044681945E+01
+  |   46         -0.170890729262628E+01         -0.373992793243357E+00          0.288070749233156E+00
+  |   47          0.346273159825007E+00          0.126081138169082E+01          0.176467657741958E+01
+  |   48         -0.192272584551681E-02          0.216368258550063E+00         -0.376560729866617E-01
+  |   49         -0.791182087758973E-02          0.134000442770506E+00          0.159367041937948E+01
+  |   50          0.655547948521525E+00         -0.126944927254620E+01         -0.202344539958016E+01
+  |   51         -0.259330830541056E+00          0.595679110242477E+00          0.120880165636156E+01
+  |   52         -0.669728027961052E+00          0.171407000130080E+01          0.236063811079881E+01
+  |   53          0.654435923226185E+00         -0.581581949805491E+00         -0.497109202715728E+00
+  |   54         -0.288567914402822E+00          0.564344809745848E+00         -0.664849929263749E+00
+  |   55          0.602866857564615E+00         -0.754462852767570E+00          0.113386136952844E+00
+  |   56         -0.105276618134137E-02         -0.802115771136288E+00         -0.150441016782085E+00
+  |   57         -0.105532746429153E+00         -0.745945249888709E-01         -0.719830481556937E+00
+  |   58          0.181306940258364E+00         -0.117141151022287E+01         -0.162946927991236E+01
+  |   59         -0.248888962723469E+01          0.850603511833055E+00         -0.112549667771251E+01
+  |   60          0.925773002820916E+00         -0.406758326773780E+00          0.637296485473966E+00
+  |   61         -0.727602341070896E+00          0.271030524587966E+00         -0.686885610395960E+00
+  |   62          0.887124641676069E+00         -0.446346741769271E-02          0.260673686993093E+00
+  |   63          0.135504536209542E-01          0.496582505500344E+00          0.180962729908749E+00
+  |   64          0.866319480721529E-01         -0.389614012673023E+00         -0.676743284298772E+00
+  |   65          0.446805975054493E+00          0.243537457814448E+00         -0.106632728111754E+01
+  |   66          0.636254000875004E+00         -0.210327108910573E+00          0.865031463792992E+00
+  |   67         -0.165138388635589E+00         -0.391775667556247E-01         -0.806306736530891E-01
+  |   68         -0.124169234107229E+01         -0.102941914679504E+00          0.161824329436278E+00
+  |   69         -0.257492369911056E-01         -0.151731949837910E+00          0.730849369407430E+00
+  |   70          0.288816946473846E+00          0.592039158282130E-01          0.140391381285109E-01
+  |   71          0.365527360653064E+00          0.832475587299277E-01          0.156595696838942E+00
+  |   72         -0.195277003914504E+00          0.448695897703297E+00         -0.792625932786216E+00
+  |   73         -0.415577873838552E-01          0.242068682271491E+00         -0.389303044647668E+00
+  |   74         -0.165482729572223E+01         -0.518163691657524E+00         -0.159743141558762E+01
+  |   75         -0.130093560733521E+00          0.821694037881734E-01          0.105830123549173E+00
+  |   76          0.253085406324279E+00          0.128746320846611E+00          0.938258666564563E+00
+  |   77          0.510091308299176E+00         -0.492450228724739E+00          0.784417574628828E+00
+  |   78          0.197227074457777E+00         -0.115594253514445E+01          0.161753052082969E+01
+  |   79          0.685388053417726E+00         -0.427064393547676E-01         -0.619109169325596E+00
+  |   80         -0.317255604953514E-01          0.909716212494812E+00         -0.233181420457716E+00
+
+  Save eigenvectors for extrapolation
+  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this force evaluation             :       14.927 s          15.156 s
+
+------------------------------------------------------------
+  Molecular dynamics: Attempting to update all nuclear coordinates.
+
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  -0.529643E-15 -0.535218E-15 -0.892031E-15 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :   0.223008E-15 -0.535218E-15 -0.892031E-15 eV/A
+------------------------------------------------------------
+  Advancing structure using Born-Oppenheimer Molecular Dynamics:
+  Complete information for previous time-step:
+  | Time step number          :        4
+  | Simulation time           :           0.200000000000000E-02 ps
+  | Electronic free energy    :          -0.560695329640749E+05 eV
+  | Temperature (nuclei)      :           0.323823779083001E+03 K
+  | Nuclear kinetic energy    :           0.334860069612380E+01 eV
+  | Total energy (el.+nuc.)   :          -0.560661843633788E+05 eV
+------------------------------------------------------------
+  Atomic structure (and velocities) as used in the preceding time step:
+                      x [A]             y [A]             z [A]       Atom
+   atom               8.29509505        5.26858109        9.64288535  C
+     velocity          -0.16696423         -1.63704950          5.91159865
+   atom               7.33433164        5.53146189       10.18381262  H
+     velocity          12.51362464         -5.03386018        -16.68473634
+   atom               8.92134533        4.77325844       10.32983858  H
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+     velocity         -17.38424972         13.56113026         18.53363271
+------------------------------------------------------------
+          Begin self-consistency loop: Re-initialization.
+
+  Date     :  20191115, Time     :  203151.774
+------------------------------------------------------------
+  | Extrapolation coeffs:  3.00E+00 -3.00E+00  1.00E+00
+  Mapping all atomic coordinates to central unit cell.
+
+  Initializing the k-points
+          Using symmetry for reducing the k-points
+  | k-points reduced from:        8 to        8
+  | Number of k-points                             :         8
+  The eigenvectors in the calculations are REAL.
+  | Number of basis functions in the Hamiltonian integrals :      5423
+  | Number of basis functions in a single unit cell        :       796
+  | Consuming          5 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :         175
+  | Number of super-cells (after PM_index) [n_cells]             :          42
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049286
+  Partitioning the integration grid into batches with parallel hashing+maxmin method.
+  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
+  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
+  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
+  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
+  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
+  | The sparse table of interatomic distances needs       5115.17 kbyte instead of     18264.97 kbyte of memory.
+  | Net number of integration points:   431624
+  | of which are non-zero points    :   343478
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :     320.0000000000
+  | Integrated number of electrons on 3D grid     :     319.9969029723
+  | Charge integration error                      :      -0.0030970277
+  | Normalization factor for density and gradient :       1.0000096783
+  Calculating total energy contributions from superposition of free atom densities.
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:           80
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work       24.800 s, elapsed       29.402 s
+  Normalizing  ScaLAPACK eigenvectors
+
+  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. reinitialization             :        1.009 s           1.009 s
+  | Boundary condition initialization          :        0.453 s           0.453 s
+  | Integration                                :        0.136 s           0.134 s
+  | Grid partitioning                          :        0.161 s           0.160 s
+  | Preloading free-atom quantities on grid    :        0.181 s           0.181 s
+  | Free-atom superposition energy             :        0.018 s           0.017 s
+  | K.-S. eigenvector reorthonormalization     :        0.057 s           0.045 s
+------------------------------------------------------------
+Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
+  SCF    1 : -0.14E-02 |  0.99E+00 |  -0.32E+05 | -0.56E+05 |             . |        0.803 s |        0.800 s
+  SCF    2 : -0.13E-02 |  0.11E-02 |   0.23E-01 | -0.13E-04 |             . |        0.895 s |        0.889 s
+  SCF    3 : -0.12E-02 |  0.74E-03 |   0.40E-01 | -0.32E-04 |             . |        1.000 s |        0.997 s
+  SCF    4 : -0.12E-02 |  0.33E-03 |   0.22E-01 | -0.14E-04 |             . |        1.074 s |        1.074 s
+  SCF    5 : -0.13E-02 |  0.96E-04 |  -0.61E-03 |  0.23E-05 |             . |        0.970 s |        0.956 s
+  SCF    6 : -0.13E-02 |  0.26E-04 |  -0.16E-02 |  0.10E-05 |      0.48E+01 |        1.005 s |        0.991 s
+  SCF    7 : -0.13E-02 |  0.11E-04 |  -0.40E-03 |  0.34E-06 |      0.47E-03 |        1.957 s |        1.947 s
+
+  Total energy components:
+  | Sum of eigenvalues            :       -1179.80140176 Ha      -32104.02957698 eV
+  | XC energy correction          :        -281.02767617 Ha       -7647.15215129 eV
+  | XC potential correction       :         361.20080450 Ha        9828.77397296 eV
+  | Free-atom electrostatic energy:        -924.20066566 Ha      -25148.77966844 eV
+  | Hartree energy correction     :         -36.49645455 Ha        -993.11905772 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :       -2060.32539364 Ha      -56064.30648146 eV
+  | Total energy, T -> 0          :       -2060.32539364 Ha      -56064.30648146 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :       -2060.32539364 Ha      -56064.30648146 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :        2052.48024039 Ha       55850.82899978 eV
+  | Electrostatic energy          :       -3831.77795786 Ha     -104267.98332996 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.46372413 Ha          12.61857558 eV
+  | Sum of eigenvalues per atom                           :        -401.30036971 eV
+  | Total energy (T->0) per atom                          :        -700.80383102 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :        -700.80383102 eV
+  What follows are estimated values for band gap, HOMO, LUMO, etc.
+  | They are estimated on a discrete k-point grid and not necessarily exact.
+  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+  Highest occupied state (VBM) at     -6.65926547 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -3.65490980 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      3.00435567 eV between HOMO at k-point 2 and LUMO at k-point 4
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      3.08396580 eV for k_point 4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Self-consistency cycle converged.
+
+
+  |   0.000000    499.692    405.591    486.491     -5.488     17.846     -5.592
+  |   0.003624    499.671    405.573    486.469     -5.488     17.846     -5.592
+  |   0.019427    499.084    405.061    485.838     -5.479     17.840     -5.584
+  |   0.049278    495.802    402.201    482.316     -5.430     17.808     -5.539
+  |   0.095887    485.275    393.049    471.013     -5.276     17.697     -5.393
+  |   0.163858    459.775    371.011    443.637     -4.908     17.370     -5.024
+  |   0.260739    409.226    327.975    389.656     -4.188     16.449     -4.252
+  |   0.399006    326.625    259.915    303.706     -3.035     14.039     -2.966
+  |   0.600000    219.798    176.390    199.494     -1.659      9.295     -1.471
+  |   0.902242    119.947    101.032    109.392     -0.615      4.007     -0.458
+  |   1.380693     55.264     50.109     52.223     -0.152      1.081     -0.097
+  |   2.197021     22.524     21.577     21.967     -0.027      0.200     -0.016
+  |   3.754417      7.839      7.719      7.769     -0.003      0.025     -0.002
+  |   7.305481      2.085      2.076      2.080     -0.000      0.002     -0.000
+  |  18.530638      0.325      0.324      0.325     -0.000      0.000     -0.000
+  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
+  | ATOM   1  C   38.076257         10.589491
+  | ATOM   2  H    2.068271          2.219200
+  | ATOM   3  H    1.653583          1.911109
+  | ATOM   4  H    2.082771          2.244278
+  | ATOM   5  C   40.111312         11.121982
+  | ATOM   6  O   12.191409          4.437152
+  | ATOM   7  N   21.635783          6.750039
+  | ATOM   8  H    2.284232          2.385751
+  | ATOM   9  C   37.387533         10.343792
+  | ATOM  10  C   28.603879          8.466244
+  | ATOM  11  H    2.082860          2.206408
+  | ATOM  12  C   32.923936          9.345724
+  | ATOM  13  H    2.360298          2.474283
+  | ATOM  14  C   30.302878          8.745332
+  | ATOM  15  H    2.072305          2.286167
+  | ATOM  16  C   29.527456          8.604434
+  | ATOM  17  H    2.218934          2.302856
+  | ATOM  18  C   35.167978          9.873940
+  | ATOM  19  O   15.807445          5.493093
+  | ATOM  20  H    4.143327          3.565432
+  | ATOM  21  C   38.014968         10.508201
+  | ATOM  22  H    1.995117          2.196787
+  | ATOM  23  H    1.935386          2.097542
+  | ATOM  24  H    2.124097          2.235037
+  | ATOM  25  C   43.697720         11.669272
+  | ATOM  26  O   13.008220          4.643029
+  | ATOM  27  N   21.736843          6.700840
+  | ATOM  28  H    2.348826          2.407791
+  | ATOM  29  C   38.404190         10.419301
+  | ATOM  30  C   32.006383          9.075466
+  | ATOM  31  H    2.418107          2.487942
+  | ATOM  32  C   30.468500          8.750189
+  | ATOM  33  H    2.326286          2.440353
+  | ATOM  34  C   27.936843          8.298466
+  | ATOM  35  H    2.217530          2.346260
+  | ATOM  36  C   32.908009          9.425418
+  | ATOM  37  H    2.409891          2.463869
+  | ATOM  38  C   34.770090          9.811074
+  | ATOM  39  O   13.899653          4.924952
+  | ATOM  40  H    3.281323          3.103959
+  | ATOM  41  C   36.038275         10.157292
+  | ATOM  42  H    2.018997          2.212312
+  | ATOM  43  H    2.044833          2.225354
+  | ATOM  44  H    1.844753          2.037939
+  | ATOM  45  C   41.170976         11.280544
+  | ATOM  46  O   12.651959          4.541830
+  | ATOM  47  N   20.877299          6.538549
+  | ATOM  48  H    2.335786          2.427262
+  | ATOM  49  C   38.906583         10.674466
+  | ATOM  50  C   32.122748          9.131324
+  | ATOM  51  H    2.425465          2.476112
+  | ATOM  52  C   31.626548          8.954087
+  | ATOM  53  H    2.345181          2.384406
+  | ATOM  54  C   30.233652          8.763895
+  | ATOM  55  H    2.114040          2.257727
+  | ATOM  56  C   30.968095          8.948461
+  | ATOM  57  H    2.477416          2.526624
+  | ATOM  58  C   34.225301          9.686303
+  | ATOM  59  O   14.870149          5.230455
+  | ATOM  60  H    4.023841          3.514394
+  | ATOM  61  C   39.899283         10.811777
+  | ATOM  62  H    1.692537          1.913658
+  | ATOM  63  H    2.180954          2.261860
+  | ATOM  64  H    2.428985          2.509120
+  | ATOM  65  C   41.755707         11.367184
+  | ATOM  66  O   12.796004          4.607717
+  | ATOM  67  N   22.685516          7.020650
+  | ATOM  68  H    2.602290          2.584090
+  | ATOM  69  C   36.806471         10.137110
+  | ATOM  70  C   29.884624          8.647748
+  | ATOM  71  H    2.272244          2.399893
+  | ATOM  72  C   30.493742          8.811345
+  | ATOM  73  H    2.133847          2.295384
+  | ATOM  74  C   29.350926          8.532206
+  | ATOM  75  H    2.146033          2.273015
+  | ATOM  76  C   33.831790          9.576549
+  | ATOM  77  H    2.550431          2.558552
+  | ATOM  78  C   35.419075          9.958613
+  | ATOM  79  O   14.548560          5.111343
+  | ATOM  80  H    3.423814          3.205400
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :   0.109731E-01 -0.400884E-02 -0.154806E-02 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :   0.142725E-14  0.178406E-15  0.535218E-15 eV/A
+
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.560694901299020E+05 eV
+  | Total energy corrected        :         -0.560694901299020E+05 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -0.560694901299020E+05 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |    1         -0.126344568604602E+01          0.558379193090282E+00         -0.202565634092807E+01
+  |    2          0.630165987018221E+00         -0.370570917350837E-01         -0.690514289520829E+00
+  |    3          0.127607353531642E+01         -0.664660435474295E+00          0.109341461046109E+01
+  |    4         -0.267614688689883E+00         -0.191438664274902E+00          0.637299239838082E+00
+  |    5          0.187860256963639E+00         -0.645856792428898E+00          0.193141837200679E+00
+  |    6         -0.806022400517986E-01          0.442652987706515E+00          0.636735177680041E+00
+  |    7         -0.434475694391278E+00          0.135363550342731E+00          0.608380139874339E+00
+  |    8          0.638201647000373E-01          0.346067002417848E+00          0.411363784483264E+00
+  |    9          0.964099791082315E-01          0.214929880343623E+00         -0.118029352024876E+01
+  |   10          0.978986095357065E+00         -0.922610701010655E-02          0.604696737772698E+00
+  |   11         -0.963834311045602E+00          0.433302913453808E+00         -0.183773273922642E+00
+  |   12         -0.572042514089440E+00         -0.939290694681942E+00         -0.982030996968991E+00
+  |   13          0.730846831844429E+00          0.547288357241557E-01         -0.154656319990475E+00
+  |   14         -0.112675281773246E+01          0.170292912658019E+01          0.213192904961160E+01
+  |   15          0.122737856916498E+01          0.114450002195407E+00          0.964630858948414E+00
+  |   16         -0.221509536347672E+00         -0.164856863314585E+01         -0.371444216682583E+01
+  |   17          0.374739854526160E-01          0.276491912085167E+00          0.357341673023677E+00
+  |   18         -0.909801075525615E-02         -0.398693154281827E+00          0.907932795029871E+00
+  |   19         -0.222978095407109E+00          0.174106718675033E+00         -0.236910132052247E+00
+  |   20         -0.192712815530727E+00          0.550203358498868E+00          0.457820845469967E+00
+  |   21         -0.446855886173290E+00         -0.445669366661487E+00          0.147031888951942E+01
+  |   22         -0.156322776101634E+00         -0.128100434702344E+00          0.256408433492665E+00
+  |   23          0.352351381229054E+00          0.837153094033169E+00         -0.179298642265664E+00
+  |   24          0.104671226762905E+01         -0.168396771458358E+00         -0.466559801914907E+00
+  |   25          0.347074910027238E-01         -0.641691295577913E+00          0.919579360891494E+00
+  |   26         -0.139287034255163E+01          0.201581595850211E+00         -0.873599138779681E+00
+  |   27         -0.822203741084925E+00          0.957809922755579E-01         -0.892215039688672E+00
+  |   28          0.250592993006354E+00          0.287060853587168E+00         -0.277630974252085E+00
+  |   29          0.208571978797604E+01         -0.373130611736471E+00          0.700710087764616E-01
+  |   30         -0.109774893224874E+00          0.455174589979820E+00         -0.160872621522338E+00
+  |   31          0.682823702120796E+00          0.243336130037226E-01          0.554858143926819E+00
+  |   32         -0.261273840965853E+01         -0.163218121790894E+00         -0.157989411497513E+01
+  |   33          0.569062932010244E+00          0.291631220692647E+00          0.327476680445506E-01
+  |   34          0.877036106901701E+00          0.436492701417340E+00          0.933277735529653E-01
+  |   35         -0.507270003691398E+00          0.411273830543802E+00         -0.219401107654688E+00
+  |   36         -0.264930074725469E+01         -0.420053004944589E+00         -0.574875700592207E+00
+  |   37          0.507387260532145E+00         -0.208011251915623E+00         -0.329023764546640E-01
+  |   38          0.324063441912484E+01         -0.189067665170272E+00          0.219626256838733E+01
+  |   39         -0.623011151527667E+00         -0.472985774846303E-01         -0.395115697784691E-01
+  |   40          0.193008451844117E+00         -0.108590722215346E-01          0.321406649942766E+00
+  |   41         -0.743031761588609E-01         -0.192648938931195E+00          0.160278045619025E+01
+  |   42          0.596711907972468E-01          0.317100378090429E+00         -0.748590528733523E+00
+  |   43         -0.209491767208765E+00         -0.338812509754393E+00         -0.115850819947266E+00
+  |   44         -0.742971244770467E-01         -0.201450304425549E+00         -0.542657303088644E+00
+  |   45          0.194749363491283E+01          0.200056681109363E-01         -0.139010547569381E+01
+  |   46         -0.173936292558587E+01         -0.416835304853081E+00          0.257203890268302E+00
+  |   47          0.184486812607722E-01          0.110912358139027E+01          0.166655614641607E+01
+  |   48          0.340658958897554E+00          0.362500541522949E+00          0.568739016885962E-01
+  |   49          0.120141115141325E+00         -0.301449425440661E-02          0.164227498438924E+01
+  |   50          0.797499595140895E+00         -0.122034908958692E+01         -0.169490556536357E+01
+  |   51         -0.516641419567389E+00          0.649456820473730E+00          0.807511724522032E+00
+  |   52         -0.566018173012062E+00          0.151778860983818E+01          0.229394684259815E+01
+  |   53          0.543318630459564E+00         -0.408687231265641E+00         -0.442711597016555E+00
+  |   54         -0.411440606856986E+00          0.848674745329087E+00         -0.427802375631466E+00
+  |   55          0.688408256188626E+00         -0.812621034603232E+00          0.129639765052810E+00
+  |   56         -0.306846830398944E-01         -0.103668266768472E+01         -0.642569503440807E+00
+  |   57         -0.641939477096920E-01         -0.114503608251143E+00         -0.594012926949302E+00
+  |   58          0.167869519182823E+00         -0.117614243322858E+01         -0.157605572970864E+01
+  |   59         -0.250436041875789E+01          0.107490971051716E+01         -0.971517133533067E+00
+  |   60          0.973453178089810E+00         -0.556801176773154E+00          0.568110384321408E+00
+  |   61         -0.690242349154934E+00          0.738579324843147E+00         -0.688889540138246E+00
+  |   62          0.976755030071556E+00         -0.574129010487573E-01          0.290785653681291E+00
+  |   63         -0.888619112204820E-01          0.496093498003786E-01          0.161020325970485E+00
+  |   64          0.966988161456188E-01         -0.374693922669984E+00         -0.671550235880718E+00
+  |   65          0.309339950609169E+00          0.238386863559650E+00         -0.111481856639884E+01
+  |   66          0.803656781215095E+00         -0.144284226158448E+00          0.875914908276077E+00
+  |   67          0.503525049415712E-01         -0.407158814664840E-01          0.420283495323643E-01
+  |   68         -0.154712652260795E+01         -0.978092195826965E-01          0.626272319169941E-01
+  |   69         -0.815500195758637E-01         -0.216632041812301E+00          0.698177125101590E+00
+  |   70          0.575546514920593E+00          0.130831708806691E+00          0.989216460380114E-01
+  |   71          0.893431459073923E-01          0.105575377111945E+00         -0.122419767824986E-01
+  |   72         -0.426114276559795E+00          0.233630422928839E+00         -0.550908333934814E+00
+  |   73          0.286045886980375E+00          0.394612834535983E+00         -0.443164978871185E+00
+  |   74         -0.148263139197701E+01         -0.483489002966303E+00         -0.144741865187987E+01
+  |   75         -0.200852863320507E+00         -0.186426218126838E-01          0.138477690527310E+00
+  |   76         -0.638747414597829E-01          0.133020028776136E+00          0.702034414791486E+00
+  |   77          0.724617376737817E+00         -0.463556093078879E+00          0.904675151145445E+00
+  |   78          0.205462434753232E+00         -0.122577193368032E+01          0.161269669926545E+01
+  |   79          0.300929252642587E+00          0.100464041411448E+00         -0.604861749373495E+00
+  |   80          0.302700026307508E+00          0.863486405041860E+00         -0.386253416918889E+00
+
+  Save eigenvectors for extrapolation
+  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this force evaluation             :       15.176 s          15.386 s
+
+------------------------------------------------------------
+  Molecular dynamics: Attempting to update all nuclear coordinates.
+
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :   0.142725E-14  0.178406E-15  0.535218E-15 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.446015E-15  0.178406E-15  0.535218E-15 eV/A
+------------------------------------------------------------
+  Advancing structure using Born-Oppenheimer Molecular Dynamics:
+  Complete information for previous time-step:
+  | Time step number          :        5
+  | Simulation time           :           0.250000000000000E-02 ps
+  | Electronic free energy    :          -0.560694901299020E+05 eV
+  | Temperature (nuclei)      :           0.319761804135349E+03 K
+  | Nuclear kinetic energy    :           0.330659657840317E+01 eV
+  | Total energy (el.+nuc.)   :          -0.560661835333237E+05 eV
+------------------------------------------------------------
+  Atomic structure (and velocities) as used in the preceding time step:
+                      x [A]             y [A]             z [A]       Atom
+   atom               8.29485815        5.26780385        9.64567520  C
+     velocity          -0.72752501         -1.44234524          5.17286917
+   atom               7.34168481        5.52880632       10.17441961  H
+     velocity          16.21440658         -5.39981916        -20.43852695
+   atom               8.91601868        4.76869640       10.33100589  H
+     velocity          -7.59949220        -10.71468169          4.95130434
+   atom               8.80721636        6.16164431        9.21321894  H
+     velocity          -2.03406278         17.02431805         -1.90847624
+   atom               8.03929375        4.36340124        8.42053610  C
+     velocity          -4.30072871         -4.30871285          1.55502289
+   atom               6.89255486        4.08069593        7.99831023  O
+     velocity          -2.06516751         -6.57380265         -0.40843086
+   atom               9.13505218        3.80805579        7.78716888  N
+     velocity          -2.49053671         -3.38935838          1.27455100
+   atom              10.07497464        3.90867069        8.17946746  H
+     velocity          12.63092368         -1.50985590          0.54514758
+   atom               9.07959474        2.94347220        6.68703285  C
+     velocity          -2.38592777          4.00403242         -3.41138291
+   atom               7.94593572        2.87903910        5.85821145  C
+     velocity           5.12866257          0.05818668         -1.08714327
+   atom               7.09791190        3.38731702        6.23592013  H
+     velocity         -11.63702680        -19.07865895         26.15212882
+   atom               7.93320199        2.15484832        4.68909512  C
+     velocity           3.10977365          1.64171461         -0.34672358
+   atom               6.94553206        2.07152743        4.18813359  H
+     velocity         -12.51462558         -0.95929036         -3.61661155
+   atom               3.15526903        2.25608665        6.23568274  C
+     velocity           6.54993977         -2.67239009         -9.21428542
+   atom               4.06629182        2.35338746        6.75376092  H
+     velocity           2.99418897         22.66536904          9.10025423
+   atom               3.11003883        1.46578769        5.17097267  C
+     velocity          -4.47012980          0.32985968          3.15666395
+   atom               3.95641093        0.85840762        4.83639842  H
+     velocity          -9.23814771        -12.20379095        -26.36129590
+   atom               9.06340999        1.40363201        4.29622343  C
+     velocity          -2.01833398         -7.19728287          7.01965314
+   atom               1.92767627        0.50189080        3.27307838  O
+     velocity          -2.95897674         -0.54527825          4.61733565
+   atom               2.83750907        0.09377323        2.94694586  H
+     velocity          21.28642315         32.44886061        -28.01875178
+   atom               6.28634670        0.32249189        7.46994040  C
+     velocity          -2.19656005         -0.92615975          0.87908559
+   atom               6.30864202        8.74832233        6.85602090  H
+     velocity           3.81132382        -24.11222227         20.28622464
+   atom               6.86828442        1.04087512        6.93104013  H
+     velocity          -2.70326253        -12.09472198         11.77929537
+   atom               5.21190753        0.63450580        7.63526957  H
+     velocity          16.07296846          2.06339086         18.32960327
+   atom               6.88593868        9.33548573        8.86804462  C
+     velocity           2.83974434          6.34578502          3.82578424
+   atom               8.10283483        0.03958698        9.23833307  O
+     velocity           2.47438344          6.24767997         -1.00139184
+   atom               5.88763967        8.88090840        9.71696034  N
+     velocity           6.32743135         -7.41421797          3.42713187
+   atom               4.94264710        8.91453123        9.30703536  H
+     velocity          -0.76926099         -3.89892335         17.07545727
+   atom               5.81180055        8.03903433       10.84429532  C
+     velocity          -1.69992775         -2.32364766          3.18209817
+   atom              11.75466526        7.26512318       11.11330058  C
+     velocity          -1.10682014          3.04895121          2.92999349
+   atom              10.82796624        7.35471258       10.49688639  H
+     velocity           7.00775501        -18.69321137        -28.21419881
+   atom               6.30588227        6.34879753        0.57319867  C
+     velocity           9.23463823         -5.20105197         -1.75403476
+   atom               5.40484023        5.72979034        0.76127006  H
+     velocity         -20.65263288         10.16546265         -9.60013387
+   atom               1.46626624        7.82383480        0.01012037  C
+     velocity           1.88805298          5.41105834         -0.54809648
+   atom               7.94207881        8.33046590       11.38040510  H
+     velocity          14.05624870        -12.54201531        -26.18152864
+   atom               1.55577298        6.92087241        1.05103138  C
+     velocity           7.94106808          1.72849311         -3.69149590
+   atom               2.37430189        6.87356530        1.75051969  H
+     velocity          11.74794077         12.57802489         33.77440768
+   atom               7.44375972        6.13496938        1.25712233  C
+     velocity           5.27294551          0.21689658         -1.08155547
+   atom               7.55829159        5.17942344        2.24125836  O
+     velocity          -4.63061735         -3.01863628          9.08549148
+   atom               6.62649638        4.97433211        2.56133296  H
+     velocity         -26.83104688        -12.94937657         13.97943719
+   atom               3.80867955        3.81250835        2.20502661  C
+     velocity           0.93818390         -6.95024046         -4.79165859
+   atom               4.40208347        4.07944282        1.35159904  H
+     velocity           3.55106981         -7.26784004          5.37950375
+   atom               4.23829417        2.86384149        2.54875166  H
+     velocity           3.27866910         20.30976326         10.44460007
+   atom               2.73227662        3.71742016        2.05531362  H
+     velocity         -18.08533834          2.35142034          9.21002741
+   atom               4.06949448        4.76194231        3.35326722  C
+     velocity          -4.57259908         -8.66253674         -0.29280548
+   atom               5.26499890        5.17220038        3.55388335  O
+     velocity          -3.53120587         -5.85194268          5.85842993
+   atom               2.98356432        5.13609881        4.03241757  N
+     velocity          -3.45905058          5.44654781         -5.65645955
+   atom               2.05986748        4.77047342        3.74495056  H
+     velocity         -20.90997468        -11.45108054          3.67118601
+   atom               3.06838922        6.06889768        5.14948218  C
+     velocity           2.57186731          6.23094241         -3.47224895
+   atom               9.27481066        7.17492418        5.23610208  C
+     velocity           4.69766443         -2.11355430          1.97363153
+   atom               8.72179077        7.26592057        4.28311352  H
+     velocity          16.64692333         -3.31316508         33.62376368
+   atom               9.35625750        8.07221837        6.27723077  C
+     velocity          -2.28653012          2.55022025         -1.34668516
+   atom               8.61746394        8.89698764        6.38467278  H
+     velocity          -4.55189965        -19.89069680        -18.06449195
+   atom               3.93321158        5.88385496        6.26989484  C
+     velocity          10.11868053          1.46922807         -8.20030220
+   atom               4.57828620        5.03914387        6.25588461  H
+     velocity          -1.15608961         -3.79881145        -13.18296050
+   atom               4.01918961        6.80330523        7.35336324  C
+     velocity           0.18694206          9.40218974         11.32224261
+   atom               4.65843226        6.60692780        8.23543784  H
+     velocity          16.94859762         27.72156438        -10.07553393
+   atom              10.26802858        7.92274883        7.40070846  C
+     velocity          -3.76971889          4.11924312         -5.17751738
+   atom              10.46009465        8.73922183        8.47807634  O
+     velocity          -1.62967360         -2.87249395         -8.31847172
+   atom               9.54394621        9.25719134        8.56703404  H
+     velocity          18.72519711         38.10065597          1.29349061
+   atom               5.63397172        8.35283965        4.10112578  C
+     velocity          -4.02507586         -2.63686752         -4.15156094
+   atom               6.69849415        8.30953201        4.19497262  H
+     velocity          -5.96100554          7.74024580         -8.38361283
+   atom               5.25835311        7.32619114        3.98778488  H
+     velocity         -16.52531723         36.07579611        -16.61552846
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diff --git a/tests/fhi_aims/ref_cell.txt b/tests/fhi_aims/ref_cell.txt
old mode 100755
new mode 100644
diff --git a/tests/fhi_aims/ref_cell_md.txt b/tests/fhi_aims/ref_cell_md.txt
old mode 100755
new mode 100644
diff --git a/tests/fhi_aims/ref_cell_md_m.txt b/tests/fhi_aims/ref_cell_md_m.txt
new file mode 100644
index 000000000..fab3d47fc
--- /dev/null
+++ b/tests/fhi_aims/ref_cell_md_m.txt
@@ -0,0 +1,19 @@
+7.08      0.00000000      0.00000000
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+
diff --git a/tests/fhi_aims/ref_coord.txt b/tests/fhi_aims/ref_coord.txt
old mode 100755
new mode 100644
diff --git a/tests/fhi_aims/ref_coord_md.txt b/tests/fhi_aims/ref_coord_md.txt
old mode 100755
new mode 100644
diff --git a/tests/fhi_aims/ref_coord_md_m.txt b/tests/fhi_aims/ref_coord_md_m.txt
new file mode 100644
index 000000000..7d93fd4fe
--- /dev/null
+++ b/tests/fhi_aims/ref_coord_md_m.txt
@@ -0,0 +1,480 @@
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diff --git a/tests/fhi_aims/ref_energy_md.txt b/tests/fhi_aims/ref_energy_md.txt
old mode 100755
new mode 100644
diff --git a/tests/fhi_aims/ref_energy_md_m.txt b/tests/fhi_aims/ref_energy_md_m.txt
new file mode 100644
index 000000000..97c713eb9
--- /dev/null
+++ b/tests/fhi_aims/ref_energy_md_m.txt
@@ -0,0 +1,6 @@
+          -0.560695144946545E+05 
+          -0.560695348064689E+05 
+          -0.560695509254567E+05 
+          -0.560695525629040E+05 
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diff --git a/tests/fhi_aims/ref_force.txt b/tests/fhi_aims/ref_force.txt
old mode 100755
new mode 100644
diff --git a/tests/fhi_aims/ref_force_md.txt b/tests/fhi_aims/ref_force_md.txt
old mode 100755
new mode 100644
diff --git a/tests/fhi_aims/ref_force_md_m.txt b/tests/fhi_aims/ref_force_md_m.txt
new file mode 100644
index 000000000..11af191c7
--- /dev/null
+++ b/tests/fhi_aims/ref_force_md_m.txt
@@ -0,0 +1,480 @@
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+        -0.250436041875789E+01          0.107490971051716E+01         -0.971517133533067E+00
+         0.973453178089810E+00         -0.556801176773154E+00          0.568110384321408E+00
+        -0.690242349154934E+00          0.738579324843147E+00         -0.688889540138246E+00
+         0.976755030071556E+00         -0.574129010487573E-01          0.290785653681291E+00
+        -0.888619112204820E-01          0.496093498003786E-01          0.161020325970485E+00
+         0.966988161456188E-01         -0.374693922669984E+00         -0.671550235880718E+00
+         0.309339950609169E+00          0.238386863559650E+00         -0.111481856639884E+01
+         0.803656781215095E+00         -0.144284226158448E+00          0.875914908276077E+00
+         0.503525049415712E-01         -0.407158814664840E-01          0.420283495323643E-01
+        -0.154712652260795E+01         -0.978092195826965E-01          0.626272319169941E-01
+        -0.815500195758637E-01         -0.216632041812301E+00          0.698177125101590E+00
+         0.575546514920593E+00          0.130831708806691E+00          0.989216460380114E-01
+         0.893431459073923E-01          0.105575377111945E+00         -0.122419767824986E-01
+        -0.426114276559795E+00          0.233630422928839E+00         -0.550908333934814E+00
+         0.286045886980375E+00          0.394612834535983E+00         -0.443164978871185E+00
+        -0.148263139197701E+01         -0.483489002966303E+00         -0.144741865187987E+01
+        -0.200852863320507E+00         -0.186426218126838E-01          0.138477690527310E+00
+        -0.638747414597829E-01          0.133020028776136E+00          0.702034414791486E+00
+         0.724617376737817E+00         -0.463556093078879E+00          0.904675151145445E+00
+         0.205462434753232E+00         -0.122577193368032E+01          0.161269669926545E+01
+         0.300929252642587E+00          0.100464041411448E+00         -0.604861749373495E+00
+         0.302700026307508E+00          0.863486405041860E+00         -0.386253416918889E+00
diff --git a/tests/test_fhi_md_multi_elem_output.py b/tests/test_fhi_md_multi_elem_output.py
new file mode 100644
index 000000000..39cc4fb7a
--- /dev/null
+++ b/tests/test_fhi_md_multi_elem_output.py
@@ -0,0 +1,54 @@
+import numpy as np
+import unittest
+from context import dpdata
+
+
+class TestFhi_aims_MD:
+    def test_atom_names(self):
+        self.assertEqual(self.system.data['atom_names'], ["C","H","O","N"])
+
+    def test_atom_numbs(self):
+        self.assertEqual(self.system.data['atom_numbs'], [32,36,8,4])
+
+    def test_atom_types(self):
+        ref_type = [0, 1, 1,]
+        ref_type = np.array(ref_type)
+        for ii in range(ref_type.shape[0]):
+            self.assertAlmostEqual(self.system.data['atom_types'][ii], ref_type[ii])
+
+    def test_cell(self):
+        ref_cell=np.loadtxt('fhi_aims/ref_cell_md_m.txt')
+        ref_cell=ref_cell.flatten()
+        cells = self.system.data['cells'].flatten()
+        idx = 0
+        for ii in range(len(cells)):
+            self.assertAlmostEqual(cells[ii], float(ref_cell[ii]))
+
+    def test_coord(self):
+        ref_coord=np.loadtxt('fhi_aims/ref_coord_md_m.txt')
+        ref_coord=ref_coord.flatten()
+        coords = self.system.data['coords'].flatten()
+        for ii in range(len(coords)):
+            self.assertAlmostEqual(coords[ii], float(ref_coord[ii]))
+
+    def test_force(self):
+        ref_force=np.loadtxt('fhi_aims/ref_force_md_m.txt')
+        ref_force=ref_force.flatten()
+        forces = self.system.data['forces'].flatten()
+        for ii in range(len(forces)):
+            self.assertAlmostEqual(forces[ii], float(ref_force[ii]))
+
+    def test_energy(self):
+        ref_energy=np.loadtxt('fhi_aims/ref_energy_md_m.txt')
+        ref_energy=ref_energy.flatten()
+        energy = self.system.data['energies']
+        for ii in range(len(energy)):
+            self.assertAlmostEqual(energy[ii], ref_energy[ii])
+
+
+class TestFhi_aims_Output(unittest.TestCase, TestFhi_aims_MD):
+    def setUp(self):
+        self.system = dpdata.LabeledSystem('fhi_aims/output_multi_elements', fmt='fhi_aims/md')
+
+if __name__ == '__main__':
+    unittest.main()

From a9e8aa6ccf85b988c2bd9a4ee6788cb260c71a47 Mon Sep 17 00:00:00 2001
From: Han Wang <wang_han@iapcm.ac.cn>
Date: Wed, 3 Jun 2020 14:11:31 +0800
Subject: [PATCH 10/17] fix bug in deepmd/npy: error when size of energy is 1

---
 dpdata/deepmd/comp.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/dpdata/deepmd/comp.py b/dpdata/deepmd/comp.py
index ae6fb257a..3687d944e 100644
--- a/dpdata/deepmd/comp.py
+++ b/dpdata/deepmd/comp.py
@@ -36,11 +36,11 @@ def to_system_data(folder,
         if eners is not None:
             eners = np.reshape(eners, [nframes])
         if labels:
-            if eners is not None and len(eners) > 0:
+            if eners is not None and eners.size > 0:
                 all_eners.append(np.reshape(eners, [nframes]))
-            if forces is not None and len(forces) > 0:
+            if forces is not None and forces.size > 0:
                 all_forces.append(np.reshape(forces, [nframes,-1,3]))
-            if virs is not None and len(virs) > 0:
+            if virs is not None and virs.size > 0:
                 all_virs.append(np.reshape(virs, [nframes,3,3]))
     data['cells'] = np.concatenate(all_cells, axis = 0)
     data['coords'] = np.concatenate(all_coords, axis = 0)    

From 63b6f26b61ff0826db1eb5a06b97baf28dd64a71 Mon Sep 17 00:00:00 2001
From: Yuan Fengbo <yuanfengbo888@pku.edu.cn>
Date: Fri, 5 Jun 2020 15:57:12 +0800
Subject: [PATCH 11/17] Method MultiSystem.from_dir support type_map && sorted
 glob.glob

---
 dpdata/deepmd/comp.py |  4 ++--
 dpdata/system.py      | 10 +++++-----
 2 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/dpdata/deepmd/comp.py b/dpdata/deepmd/comp.py
index 3687d944e..449da62e6 100644
--- a/dpdata/deepmd/comp.py
+++ b/dpdata/deepmd/comp.py
@@ -22,7 +22,7 @@ def to_system_data(folder,
     # data is empty
     data = load_type(folder, type_map = type_map)
     data['orig'] = np.zeros([3])
-    sets = glob.glob(os.path.join(folder, 'set.*'))
+    sets = sorted(glob.glob(os.path.join(folder, 'set.*')))
     all_cells = []
     all_coords = []
     all_eners = []
@@ -61,7 +61,7 @@ def dump(folder,
          comp_prec = np.float32,
          remove_sets = True) :
     os.makedirs(folder, exist_ok = True)
-    sets = glob.glob(os.path.join(folder, 'set.*'))
+    sets = sorted(glob.glob(os.path.join(folder, 'set.*')))
     if len(sets) > 0:
         if remove_sets :
             for ii in sets :
diff --git a/dpdata/system.py b/dpdata/system.py
index 167c29b47..1816c835a 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -1037,8 +1037,8 @@ def has_virial(self) :
 
     @register_from_funcs.register_funcs('cp2k/aimd_output')
     def from_cp2k_aimd_output(self, file_dir):
-        xyz_file=glob.glob("{}/*pos*.xyz".format(file_dir))[0]
-        log_file=glob.glob("{}/*.log".format(file_dir))[0]
+        xyz_file=sorted(glob.glob("{}/*pos*.xyz".format(file_dir)))[0]
+        log_file=sorted(glob.glob("{}/*.log".format(file_dir)))[0]
         for info_dict in Cp2kSystems(log_file, xyz_file):
             l = LabeledSystem(data=info_dict)
             self.append(l)
@@ -1380,11 +1380,11 @@ def from_file(cls,file_name,fmt):
         return multi_systems
 
     @classmethod
-    def from_dir(cls,dir_name, file_name, fmt='auto'):
+    def from_dir(cls,dir_name, file_name, fmt='auto', type_map=None):
         multi_systems = cls()
-        target_file_list = glob.glob('./{}/**/{}'.format(dir_name, file_name), recursive=True)
+        target_file_list = sorted(glob.glob('./{}/**/{}'.format(dir_name, file_name), recursive=True))
         for target_file in target_file_list:
-            multi_systems.append(LabeledSystem(file_name=target_file, fmt=fmt))
+            multi_systems.append(LabeledSystem(file_name=target_file, fmt=fmt, type_map=type_map))
         return multi_systems
 
 

From 4a0d7eee4ef77166599144dcc76a53039f41ba83 Mon Sep 17 00:00:00 2001
From: haidi <haidi@hfut.edu.cn>
Date: Mon, 29 Jun 2020 00:44:02 +0800
Subject: [PATCH 12/17] convert LabeledSystem to ComputedStructureEntry

---
 dpdata/system.py                    |  21 +++
 tests/computed_structure_entry.json | 226 ++++++++++++++++++++++++++++
 tests/test_to_pymatgen_entry.py     |  29 ++++
 3 files changed, 276 insertions(+)
 create mode 100644 tests/computed_structure_entry.json
 create mode 100644 tests/test_to_pymatgen_entry.py

diff --git a/dpdata/system.py b/dpdata/system.py
index 167c29b47..a74a27f9d 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -496,6 +496,7 @@ def to_pymatgen_structure(self):
             structure=Structure(system.data['cells'][0],species,system.data['coords'][0],coords_are_cartesian=True)
             structures.append(structure)
         return structures
+    
 
     @register_to_funcs.register_funcs("ase/structure")
     def to_ase_structure(self):
@@ -1329,6 +1330,26 @@ def shuffle(self):
                 self.data[ii] = self.data[ii][idx]
         return idx
 
+    def to_pymatgen_ComputedStructureEntry(self):
+        '''
+        convert System to Pymagen ComputedStructureEntry obj
+
+        '''
+        try:
+           from pymatgen.entries.computed_entries import ComputedStructureEntry
+        except:
+           raise ImportError('No module ComputedStructureEntry in pymatgen.entries.computed_entries')
+
+        entries=[]
+        for system in self.to_list():
+            structure=system.to_pymatgen_structure()[0]
+            energy=system.data['energies'][0]
+            data={'forces':system.data['forces'][0],
+                  'virials':system.data['virials'][0]}
+
+            entry=ComputedStructureEntry(structure,energy,data=data)
+            entries.append(entry)
+        return entries
 
 class MultiSystems:
     '''A set containing several systems.'''
diff --git a/tests/computed_structure_entry.json b/tests/computed_structure_entry.json
new file mode 100644
index 000000000..4ce92276e
--- /dev/null
+++ b/tests/computed_structure_entry.json
@@ -0,0 +1,226 @@
+{
+    "@module": "pymatgen.entries.computed_entries",
+    "@class": "ComputedStructureEntry",
+    "energy": -28.39848822,
+    "composition": {
+        "O": 2.0,
+        "H": 4.0
+    },
+    "parameters": {},
+    "data": {
+        "forces": {
+            "@module": "numpy",
+            "@class": "array",
+            "dtype": "float64",
+            "data": [
+                [
+                    -0.211386,
+                    -1.770018,
+                    0.507873
+                ],
+                [
+                    -1.47897,
+                    -0.663468,
+                    -0.917499
+                ],
+                [
+                    -0.178977,
+                    0.946024,
+                    0.351008
+                ],
+                [
+                    0.38587,
+                    0.822681,
+                    -0.844953
+                ],
+                [
+                    1.156783,
+                    0.157322,
+                    -0.138993
+                ],
+                [
+                    0.32185,
+                    0.505766,
+                    1.049144
+                ]
+            ]
+        },
+        "virials": {
+            "@module": "numpy",
+            "@class": "array",
+            "dtype": "float64",
+            "data": [
+                [
+                    -1.3720085358803906,
+                    -0.2485681009072721,
+                    0.4575213433975083
+                ],
+                [
+                    -0.2485681009072721,
+                    -1.408552571807875,
+                    -0.2783962730161448
+                ],
+                [
+                    0.4575213433975083,
+                    -0.2783962730161448,
+                    -1.8782261334719614
+                ]
+            ]
+        }
+    },
+    "entry_id": null,
+    "correction": 0.0,
+    "structure": {
+        "@module": "pymatgen.core.structure",
+        "@class": "Structure",
+        "charge": null,
+        "lattice": {
+            "matrix": [
+                [
+                    10.0,
+                    0.0,
+                    0.0
+                ],
+                [
+                    -0.011409,
+                    10.0,
+                    0.0
+                ],
+                [
+                    0.1411083,
+                    -0.0595569,
+                    10.0
+                ]
+            ],
+            "a": 10.0,
+            "b": 10.000006508261933,
+            "c": 10.00117286005329,
+            "alpha": 90.34211999314414,
+            "beta": 89.19157698565051,
+            "gamma": 90.06536872648402,
+            "volume": 1000.0
+        },
+        "sites": [
+            {
+                "species": [
+                    {
+                        "element": "O",
+                        "occu": 1
+                    }
+                ],
+                "abc": [
+                    0.4280678471391986,
+                    0.42481761932567,
+                    0.519943
+                ],
+                "xyz": [
+                    4.3492,
+                    4.217210000000001,
+                    5.19943
+                ],
+                "label": "O",
+                "properties": {}
+            },
+            {
+                "species": [
+                    {
+                        "element": "O",
+                        "occu": 1
+                    }
+                ],
+                "abc": [
+                    0.23060991326548744,
+                    0.62824882136683,
+                    0.113307
+                ],
+                "xyz": [
+                    2.31492,
+                    6.27574,
+                    1.13307
+                ],
+                "label": "O",
+                "properties": {}
+            },
+            {
+                "species": [
+                    {
+                        "element": "H",
+                        "occu": 1
+                    }
+                ],
+                "abc": [
+                    0.454949233514069,
+                    0.34706581743272,
+                    0.46288799999999997
+                ],
+                "xyz": [
+                    4.61085,
+                    3.44309,
+                    4.62888
+                ],
+                "label": "H",
+                "properties": {}
+            },
+            {
+                "species": [
+                    {
+                        "element": "H",
+                        "occu": 1
+                    }
+                ],
+                "abc": [
+                    0.39089296133220036,
+                    0.37595081080755,
+                    0.599395
+                ],
+                "xyz": [
+                    3.98922,
+                    3.72381,
+                    5.99395
+                ],
+                "label": "H",
+                "properties": {}
+            },
+            {
+                "species": [
+                    {
+                        "element": "H",
+                        "occu": 1
+                    }
+                ],
+                "abc": [
+                    0.13515111964029505,
+                    0.62260772656242,
+                    0.144018
+                ],
+                "xyz": [
+                    1.36473,
+                    6.2175,
+                    1.44018
+                ],
+                "label": "H",
+                "properties": {}
+            },
+            {
+                "species": [
+                    {
+                        "element": "H",
+                        "occu": 1
+                    }
+                ],
+                "abc": [
+                    0.22316222152283632,
+                    0.58830814318196,
+                    0.021684000000000002
+                ],
+                "xyz": [
+                    2.2279700000000005,
+                    5.8817900000000005,
+                    0.21684000000000003
+                ],
+                "label": "H",
+                "properties": {}
+            }
+        ]
+    }
+}
\ No newline at end of file
diff --git a/tests/test_to_pymatgen_entry.py b/tests/test_to_pymatgen_entry.py
new file mode 100644
index 000000000..ef7cb942f
--- /dev/null
+++ b/tests/test_to_pymatgen_entry.py
@@ -0,0 +1,29 @@
+import os
+import numpy as np
+import unittest
+from context import dpdata
+from comp_sys import CompSys, IsPBC
+from monty.serialization import  loadfn
+try:
+   from pymatgen.entries.computed_entries import ComputedStructureEntry
+   exist_module=True
+except:
+   exist_module=False
+
+@unittest.skipIf(not exist_module,"skip pymatgen")
+class TestPymatgen(unittest.TestCase):
+    
+    def test(self): 
+         ls1= dpdata.LabeledSystem(os.path.join('poscars', 'OUTCAR.ch4.1step'),fmt='OUTCAR')
+         entry1=ls1.to_pymatgen_ComputedStructureEntry()
+         self.assertEqual(entry1,[])
+         ls2= dpdata.LabeledSystem(os.path.join('poscars', 'OUTCAR.h2o.md.10'),fmt='OUTCAR')
+         entry2=ls2.to_pymatgen_ComputedStructureEntry()
+         self.assertEqual(len(entry2),10)
+         last_entry=loadfn("computed_structure_entry.json")
+         self.assertEqual(last_entry.as_dict(),entry2[-1].as_dict())
+         
+
+if __name__ == '__main__':
+    unittest.main()
+    

From bce16bfa089cfcec870887cb19d06c240efbad97 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Tue, 30 Jun 2020 17:35:13 -0400
Subject: [PATCH 13/17] from deepmd for MultiSystems

---
 dpdata/system.py | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/dpdata/system.py b/dpdata/system.py
index 1816c835a..dd1af870f 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -1485,6 +1485,17 @@ def to_deepmd_npy(self, folder, set_size = 5000, prec=np.float32) :
                                  set_size = set_size,
                                  prec = prec)
 
+    def from_deepmd_raw(self, folder):
+        for dd in os.listdir(folder):
+            self.append(LabeledSystem(os.path.join(folder, dd), fmt='deepmd/raw'))
+        return self
+
+    def from_deepmd_npy(self, folder):
+        for dd in os.listdir(folder):
+            self.append(LabeledSystem(os.path.join(folder, dd), fmt='deepmd/npy'))
+        return self
+
+
 def check_System(data):
     keys={'atom_names','atom_numbs','cells','coords','orig','atom_types'}
     assert( isinstance(data,dict) )

From 8fdb1021d96963f80376961f4e36ed39e8779b4a Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Fri, 24 Jul 2020 21:14:48 -0400
Subject: [PATCH 14/17] predict MultiSystems

---
 dpdata/system.py | 9 +++++++++
 1 file changed, 9 insertions(+)

diff --git a/dpdata/system.py b/dpdata/system.py
index dd1af870f..e956d6294 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -1495,6 +1495,15 @@ def from_deepmd_npy(self, folder):
             self.append(LabeledSystem(os.path.join(folder, dd), fmt='deepmd/npy'))
         return self
 
+    def predict(self, dp):
+        import deepmd.DeepPot as DeepPot
+        if not isinstance(dp, DeepPot):
+            dp = DeepPot(dp)
+        new_multisystems = dpdata.MultiSystems()
+        for ss in self:
+            new_multisystems.append(ss.predict(dp))
+        return new_multisystems
+
 
 def check_System(data):
     keys={'atom_names','atom_numbs','cells','coords','orig','atom_types'}

From f65f2fe5581f1f19624ad39bdc4c41e2ffbe78f8 Mon Sep 17 00:00:00 2001
From: robinzhuang <38876805+robinzyb@users.noreply.github.com>
Date: Sat, 1 Aug 2020 21:45:16 +0800
Subject: [PATCH 15/17] fix double count bug

---
 dpdata/cp2k/output.py  |  25 +-
 tests/cp2k/cp2k_output | 774 +++++++++++++++++++++++++++++++++++++++++
 2 files changed, 787 insertions(+), 12 deletions(-)

diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py
index f9b96eb42..469ccbdd4 100644
--- a/dpdata/cp2k/output.py
+++ b/dpdata/cp2k/output.py
@@ -20,7 +20,7 @@
 
 class Cp2kSystems(object):
     """
-    deal with cp2k outputfile 
+    deal with cp2k outputfile
     """
     def __init__(self, log_file_name, xyz_file_name):
         self.log_file_object = open(log_file_name, 'r')
@@ -69,7 +69,7 @@ def get_log_block_generator(self):
                 break
         if delimiter_flag is True:
             raise RuntimeError('This file lacks some content, please check')
-    
+
     def get_xyz_block_generator(self):
         p3 = re.compile(r'^\s*(\d+)\s*')
         while True:
@@ -116,7 +116,7 @@ def handle_single_log_frame(self, lines):
             if cell_length_pattern.match(line):
                 cell_A = float(cell_length_pattern.match(line).groupdict()['A']) * AU_TO_ANG
                 cell_B = float(cell_length_pattern.match(line).groupdict()['B']) * AU_TO_ANG
-                cell_C = float(cell_length_pattern.match(line).groupdict()['C']) * AU_TO_ANG 
+                cell_C = float(cell_length_pattern.match(line).groupdict()['C']) * AU_TO_ANG
                 cell_flag+=1
             if cell_angle_pattern.match(line):
                 cell_alpha = np.deg2rad(float(cell_angle_pattern.match(line).groupdict()['alpha']))
@@ -148,10 +148,10 @@ def handle_single_log_frame(self, lines):
                 element_index +=1
                 element_dict[line_list[2]]=[element_index,1]
             atom_types_list.append(element_dict[line_list[2]][0])
-            forces_list.append([float(line_list[3])*AU_TO_EV_EVERY_ANG, 
-                float(line_list[4])*AU_TO_EV_EVERY_ANG, 
+            forces_list.append([float(line_list[3])*AU_TO_EV_EVERY_ANG,
+                float(line_list[4])*AU_TO_EV_EVERY_ANG,
                 float(line_list[5])*AU_TO_EV_EVERY_ANG])
-        
+
         atom_names=list(element_dict.keys())
         atom_numbs=[]
         for ii in atom_names:
@@ -190,8 +190,8 @@ def handle_single_xyz_frame(self, lines):
                 element_index +=1
                 element_dict[line_list[0]]=[element_index,1]
             atom_types_list.append(element_dict[line_list[0]][0])
-            coords_list.append([float(line_list[1])*AU_TO_ANG, 
-                float(line_list[2])*AU_TO_ANG, 
+            coords_list.append([float(line_list[1])*AU_TO_ANG,
+                float(line_list[2])*AU_TO_ANG,
                 float(line_list[3])*AU_TO_ANG])
         atom_names=list(element_dict.keys())
         atom_numbs=[]
@@ -203,7 +203,7 @@ def handle_single_xyz_frame(self, lines):
         info_dict['coords'] = np.asarray([coords_list]).astype('float32')
         info_dict['energies'] = np.array([energy]).astype('float32')
         info_dict['orig']=[0,0,0]
-        return info_dict        
+        return info_dict
 
 #%%
 
@@ -211,21 +211,22 @@ def get_frames (fname) :
     coord_flag = False
     force_flag = False
     eV = 2.72113838565563E+01 # hatree to eV
-    angstrom = 5.29177208590000E-01 # Bohrto Angstrom 
+    angstrom = 5.29177208590000E-01 # Bohrto Angstrom
     fp = open(fname)
     atom_symbol_list = []
     cell = []
     coord = []
     force = []
-
+    coord_count = 0
     for idx, ii in enumerate(fp) :
         if 'CELL| Vector' in ii :
             cell.append(ii.split()[4:7])
         if 'Atom  Kind  Element' in ii :
             coord_flag = True
             coord_idx = idx
+            coord_count += 1
         # get the coord block info
-        if coord_flag :
+        if coord_flag and (coord_count == 1):
             if (idx > coord_idx + 1) :
                 if (ii == '\n') :
                     coord_flag = False
diff --git a/tests/cp2k/cp2k_output b/tests/cp2k/cp2k_output
index bb162d359..48f04b615 100644
--- a/tests/cp2k/cp2k_output
+++ b/tests/cp2k/cp2k_output
@@ -770,6 +770,780 @@
                            40                40.000                        1.000
 
 
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ DBCSR| Multiplication driver                                               BLAS
+ DBCSR| Multrec recursion limit                                              512
+ DBCSR| Multiplication stack size                                           1000
+ DBCSR| Maximum elements for images                                    UNLIMITED
+ DBCSR| Multiplicative factor virtual images                                   1
+ DBCSR| Randmat seed                                                    12341313
+ DBCSR| Multiplication size stacks                                             3
+ DBCSR| Number of 3D layers                                               SINGLE
+ DBCSR| Use MPI memory allocation                                              T
+ DBCSR| Use RMA algorithm                                                      F
+ DBCSR| Use Communication thread                                               T
+ DBCSR| Communication thread load                                             87
+
+
+  **** **** ******  **  PROGRAM STARTED AT               2019-08-10 12:43:41.832
+ ***** ** ***  *** **   PROGRAM STARTED ON                                  c038
+ **    ****   ******    PROGRAM STARTED BY                                 fengw
+ ***** **    ** ** **   PROGRAM PROCESS ID                                 21094
+  **** **  *******  **  PROGRAM STARTED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3
+                                           7_CBM_VBM/KS/29000/test
+
+ CP2K| version string:                                          CP2K version 4.1
+ CP2K| source code revision number:                                    svn:17462
+ CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am
+ CP2K|            1=5 libint_max_am=6
+ CP2K| is freely available from                            https://www.cp2k.org/
+ CP2K| Program compiled at                          Tue May  2 22:33:05 CST 2017
+ CP2K| Program compiled on                                                   mgt
+ CP2K| Program compiled for                                Linux-x86-64-gfortran
+ CP2K| Data directory path                             /share/soft/cp2k-4.1/data
+ CP2K| Input file name                                                 input.inp
+ 
+ GLOBAL| Force Environment number                                              1
+ GLOBAL| Basis set file name                     /data/fengw/data/GTH_BASIS_SETS
+ GLOBAL| Potential file name                     /data/fengw/data/GTH_POTENTIALS
+ GLOBAL| MM Potential file name                                     MM_POTENTIAL
+ GLOBAL| Coordinate file name                                      __STD_INPUT__
+ GLOBAL| Method name                                                        CP2K
+ GLOBAL| Project name                                              Solv_0.37-0.0
+ GLOBAL| Preferred FFT library                                             FFTW3
+ GLOBAL| Preferred diagonalization lib.                                       SL
+ GLOBAL| Run type                                                   ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision                          F
+ GLOBAL| FFTs using library dependent lengths                                  F
+ GLOBAL| Global print level                                               MEDIUM
+ GLOBAL| Total number of message passing processes                            28
+ GLOBAL| Number of threads for this process                                    1
+ GLOBAL| This output is from process                                           0
+ GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz
+
+ MEMORY| system memory details [Kb]
+ MEMORY|                        rank 0           min           max       average
+ MEMORY| MemTotal             65125420      65125420      65125420      65125420
+ MEMORY| MemFree              44849788      44849788      44849788      44849788
+ MEMORY| Buffers                144020        144020        144020        144020
+ MEMORY| Cached               18013976      18013976      18013976      18013976
+ MEMORY| Slab                   402832        402832        402832        402832
+ MEMORY| SReclaimable           174504        174504        174504        174504
+ MEMORY| MemLikelyFree        63182288      63182288      63182288      63182288
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ ***             CODATA recommended values of the fundamental physical
+ ***             constants: 2006, Web Version 5.1
+ ***             http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s]                             2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
+ Planck constant (h) [J*s]                                  6.62606896000000E-34
+ Planck constant (h-bar) [J*s]                              1.05457162825177E-34
+ Elementary charge [C]                                      1.60217648700000E-19
+ Electron mass [kg]                                         9.10938215000000E-31
+ Electron g factor [ ]                                     -2.00231930436220E+00
+ Proton mass [kg]                                           1.67262163700000E-27
+ Fine-structure constant                                    7.29735253760000E-03
+ Rydberg constant [1/m]                                     1.09737315685270E+07
+ Avogadro constant [1/mol]                                  6.02214179000000E+23
+ Boltzmann constant [J/K]                                   1.38065040000000E-23
+ Atomic mass unit [kg]                                      1.66053878200000E-27
+ Bohr radius [m]                                            5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.]                                              1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
+ [a.u.] -> [s]                                              2.41888432650478E-17
+ [a.u.] -> [fs]                                             2.41888432650478E-02
+ [a.u.] -> [J]                                              4.35974393937059E-18
+ [a.u.] -> [N]                                              8.23872205491840E-08
+ [a.u.] -> [K]                                              3.15774647902944E+05
+ [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
+ [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
+ [a.u.] -> [Pa]                                             2.94210107994716E+13
+ [a.u.] -> [bar]                                            2.94210107994716E+08
+ [a.u.] -> [atm]                                            2.90362800883016E+08
+ [a.u.] -> [eV]                                             2.72113838565563E+01
+ [a.u.] -> [Hz]                                             6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
+ 
+
+ CELL_TOP| Volume [angstrom^3]:                                         4499.480
+ CELL_TOP| Vector a [angstrom    16.509     0.000     0.000    |a| =      16.509
+ CELL_TOP| Vector b [angstrom     0.000    16.509     0.000    |b| =      16.509
+ CELL_TOP| Vector c [angstrom     0.000     0.000    16.509    |c| =      16.509
+ CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
+ CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
+ CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
+ CELL_TOP| Numerically orthorhombic:                                         YES
+ 
+ GENERATE|  Preliminary Number of Bonds generated:                             0
+ GENERATE|  Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]:                                             4499.480
+ CELL| Vector a [angstrom]:      16.509     0.000     0.000    |a| =      16.509
+ CELL| Vector b [angstrom]:       0.000    16.509     0.000    |b| =      16.509
+ CELL| Vector c [angstrom]:       0.000     0.000    16.509    |c| =      16.509
+ CELL| Angle (b,c), alpha [degree]:                                       90.000
+ CELL| Angle (a,c), beta  [degree]:                                       90.000
+ CELL| Angle (a,b), gamma [degree]:                                       90.000
+ CELL| Numerically orthorhombic:                                             YES
+
+ CELL_REF| Volume [angstrom^3]:                                         4499.480
+ CELL_REF| Vector a [angstrom    16.509     0.000     0.000    |a| =      16.509
+ CELL_REF| Vector b [angstrom     0.000    16.509     0.000    |b| =      16.509
+ CELL_REF| Vector c [angstrom     0.000     0.000    16.509    |c| =      16.509
+ CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
+ CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
+ CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
+ CELL_REF| Numerically orthorhombic:                                         YES
+
+ *******************************************************************************
+ *******************************************************************************
+ **                                                                           **
+ **     #####                         ##              ##                      **
+ **    ##   ##            ##          ##              ##                      **
+ **   ##     ##                       ##            ######                    **
+ **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
+ **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
+ **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
+ **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
+ **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
+ **           ##                                                    ##        **
+ **                                                                           **
+ **                                                ... make the atoms dance   **
+ **                                                                           **
+ **            Copyright (C) by CP2K developers group (2000 - 2016)           **
+ **                                                                           **
+ *******************************************************************************
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
+ DFT| Multiplicity                                                             1
+ DFT| Number of spin states                                                    1
+ DFT| Charge                                                                   0
+ DFT| Self-interaction correction (SIC)                                       NO
+ DFT| Cutoffs: density                                              1.000000E-10
+ DFT|          gradient                                             1.000000E-10
+ DFT|          tau                                                  1.000000E-10
+ DFT|          cutoff_smoothing_range                               0.000000E+00
+ DFT| XC density smoothing                                                  NN50
+ DFT| XC derivatives                                                 NN50_SMOOTH
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| BECKE88:
+ FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}               
+ FUNCTIONAL| LYP:
+ FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi
+ FUNCTIONAL| on}                                                                
+ vdW POTENTIAL|                                                   Pair Potential
+ vdW POTENTIAL|          DFT-D3 (Version 3.1)
+ vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
+ vdW POTENTIAL|          Zero Damping
+ vdW POTENTIAL|          Cutoff Radius [Bohr]:                             20.00
+ vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
+ vdW POTENTIAL|          sr6 Scaling Factor:                              1.0940
+ vdW POTENTIAL|          s8 Scaling Factor:                               1.6820
+ vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05
+
+ QS| Method:                                                                 GPW
+ QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels:                                                    4
+ QS| Density cutoff [a.u.]:                                                250.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level                               250.0
+ QS|                           2) grid level                                83.3
+ QS|                           3) grid level                                27.8
+ QS|                           4) grid level                                 9.3
+ QS| Grid level progression factor:                                          3.0
+ QS| Relative density cutoff [a.u.]:                                        30.0
+ QS| Consistent realspace mapping and integration 
+ QS| Interaction thresholds: eps_pgf_orb:                                1.0E-15
+ QS|                         eps_filter_matrix:                          0.0E+00
+ QS|                         eps_core_charge:                            1.0E-14
+ QS|                         eps_rho_gspace:                             1.0E-12
+ QS|                         eps_rho_rspace:                             1.0E-12
+ QS|                         eps_gvg_rspace:                             1.0E-06
+ QS|                         eps_ppl:                                    1.0E-02
+ QS|                         eps_ppnl:                                   1.0E-08
+
+
+ ATOMIC KIND INFORMATION
+
+  1. Atomic kind: C                                     Number of atoms:       4
+
+     Orbital Basis Set                                                  DZVP-GTH
+
+       Number of orbital shell sets:                                           2
+       Number of orbital shells:                                               5
+       Number of primitive Cartesian functions:                                5
+       Number of Cartesian basis functions:                                   14
+       Number of spherical basis functions:                                   13
+       Norm type:                                                              2
+
+       Normalised Cartesian orbitals:
+
+                        Set   Shell   Orbital            Exponent    Coefficient
+
+                          1       1    2s                4.336238       0.319274
+                                                         1.288184      -0.025219
+                                                         0.403777      -0.248447
+                                                         0.118788      -0.057170
+
+                          1       2    3s                4.336238       0.000000
+                                                         1.288184       0.000000
+                                                         0.403777       0.000000
+                                                         0.118788       0.144208
+
+                          1       3    3px               4.336238      -0.783226
+                                                         1.288184      -0.542954
+                                                         0.403777      -0.216197
+                                                         0.118788      -0.040339
+                          1       3    3py               4.336238      -0.783226
+                                                         1.288184      -0.542954
+                                                         0.403777      -0.216197
+                                                         0.118788      -0.040339
+                          1       3    3pz               4.336238      -0.783226
+                                                         1.288184      -0.542954
+                                                         0.403777      -0.216197
+                                                         0.118788      -0.040339
+
+                          1       4    4px               4.336238       0.000000
+                                                         1.288184       0.000000
+                                                         0.403777       0.000000
+                                                         0.118788       0.099404
+                          1       4    4py               4.336238       0.000000
+                                                         1.288184       0.000000
+                                                         0.403777       0.000000
+                                                         0.118788       0.099404
+                          1       4    4pz               4.336238       0.000000
+                                                         1.288184       0.000000
+                                                         0.403777       0.000000
+                                                         0.118788       0.099404
+
+                          2       1    3dx2              0.550000       0.578155
+                          2       1    3dxy              0.550000       1.001394
+                          2       1    3dxz              0.550000       1.001394
+                          2       1    3dy2              0.550000       0.578155
+                          2       1    3dyz              0.550000       1.001394
+                          2       1    3dz2              0.550000       0.578155
+
+     Potential information for                                       GTH-BLYP-q4
+
+       Description:                       Goedecker-Teter-Hutter pseudopotential
+                                           Goedecker et al., PRB 54, 1703 (1996)
+                                          Hartwigsen et al., PRB 58, 3641 (1998)
+                                                      Krack, TCA 114, 145 (2005)
+
+       Gaussian exponent of the core charge distribution:               4.374886
+       Electronic configuration (s p d ...):                               2   2
+
+       Parameters of the local part of the GTH pseudopotential:
+
+                          rloc        C1          C2          C3          C4
+                        0.338066   -9.136269    1.429260
+
+       Parameters of the non-local part of the GTH pseudopotential:
+
+                   l      r(l)      h(i,j,l)
+
+                   0    0.302322    9.665512
+                   1    0.286379
+
+  2. Atomic kind: H                                     Number of atoms:       6
+
+     Orbital Basis Set                                                  DZVP-GTH
+
+       Number of orbital shell sets:                                           2
+       Number of orbital shells:                                               3
+       Number of primitive Cartesian functions:                                5
+       Number of Cartesian basis functions:                                    5
+       Number of spherical basis functions:                                    5
+       Norm type:                                                              2
+
+       Normalised Cartesian orbitals:
+
+                        Set   Shell   Orbital            Exponent    Coefficient
+
+                          1       1    1s                8.374435      -0.099425
+                                                         1.805868      -0.148088
+                                                         0.485253      -0.165568
+                                                         0.165824      -0.102436
+
+                          1       2    2s                8.374435       0.000000
+                                                         1.805868       0.000000
+                                                         0.485253       0.000000
+                                                         0.165824       0.185202
+
+                          2       1    2px               0.727000       0.956881
+                          2       1    2py               0.727000       0.956881
+                          2       1    2pz               0.727000       0.956881
+
+     Potential information for                                       GTH-BLYP-q1
+
+       Description:                       Goedecker-Teter-Hutter pseudopotential
+                                           Goedecker et al., PRB 54, 1703 (1996)
+                                          Hartwigsen et al., PRB 58, 3641 (1998)
+                                                      Krack, TCA 114, 145 (2005)
+
+       Gaussian exponent of the core charge distribution:              12.500000
+       Electronic configuration (s p d ...):                                   1
+
+       Parameters of the local part of the GTH pseudopotential:
+
+                          rloc        C1          C2          C3          C4
+                        0.200000   -4.195961    0.730498
+
+  3. Atomic kind: O                                     Number of atoms:       3
+
+     Orbital Basis Set                                                  DZVP-GTH
+
+       Number of orbital shell sets:                                           2
+       Number of orbital shells:                                               5
+       Number of primitive Cartesian functions:                                5
+       Number of Cartesian basis functions:                                   14
+       Number of spherical basis functions:                                   13
+       Norm type:                                                              2
+
+       Normalised Cartesian orbitals:
+
+                        Set   Shell   Orbital            Exponent    Coefficient
+
+                          1       1    2s                8.304386       0.526521
+                                                         2.457948      -0.055011
+                                                         0.759737      -0.404341
+                                                         0.213639      -0.086026
+
+                          1       2    3s                8.304386       0.000000
+                                                         2.457948       0.000000
+                                                         0.759737       0.000000
+                                                         0.213639       0.223960
+
+                          1       3    3px               8.304386      -2.000755
+                                                         2.457948      -1.321076
+                                                         0.759737      -0.480332
+                                                         0.213639      -0.078647
+                          1       3    3py               8.304386      -2.000755
+                                                         2.457948      -1.321076
+                                                         0.759737      -0.480332
+                                                         0.213639      -0.078647
+                          1       3    3pz               8.304386      -2.000755
+                                                         2.457948      -1.321076
+                                                         0.759737      -0.480332
+                                                         0.213639      -0.078647
+
+                          1       4    4px               8.304386       0.000000
+                                                         2.457948       0.000000
+                                                         0.759737       0.000000
+                                                         0.213639       0.207033
+                          1       4    4py               8.304386       0.000000
+                                                         2.457948       0.000000
+                                                         0.759737       0.000000
+                                                         0.213639       0.207033
+                          1       4    4pz               8.304386       0.000000
+                                                         2.457948       0.000000
+                                                         0.759737       0.000000
+                                                         0.213639       0.207033
+
+                          2       1    3dx2              1.185000       2.215218
+                          2       1    3dxy              1.185000       3.836871
+                          2       1    3dxz              1.185000       3.836871
+                          2       1    3dy2              1.185000       2.215218
+                          2       1    3dyz              1.185000       3.836871
+                          2       1    3dz2              1.185000       2.215218
+
+     Potential information for                                       GTH-BLYP-q6
+
+       Description:                       Goedecker-Teter-Hutter pseudopotential
+                                           Goedecker et al., PRB 54, 1703 (1996)
+                                          Hartwigsen et al., PRB 58, 3641 (1998)
+                                                      Krack, TCA 114, 145 (2005)
+
+       Gaussian exponent of the core charge distribution:               8.438331
+       Electronic configuration (s p d ...):                               2   4
+
+       Parameters of the local part of the GTH pseudopotential:
+
+                          rloc        C1          C2          C3          C4
+                        0.243420  -16.991892    2.566142
+
+       Parameters of the non-local part of the GTH pseudopotential:
+
+                   l      r(l)      h(i,j,l)
+
+                   0    0.220831   18.388851
+                   1    0.217201
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+  Total number of            - Atomic kinds:                                   3
+                             - Atoms:                                         13
+                             - Shell sets:                                    26
+                             - Shells:                                        53
+                             - Primitive Cartesian functions:                 65
+                             - Cartesian basis functions:                    128
+                             - Spherical basis functions:                    121
+
+  Maximum angular momentum of- Orbital basis functions:                        2
+                             - Local part of the GTH pseudopotential:          2
+                             - Non-local part of the GTH pseudopotential:      0
+
+
+ MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom
+
+  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass
+
+       1     1 C    6    8.502557   13.615841   13.959087      4.00      12.0107
+       2     1 C    6    7.337961   15.436979   13.231602      4.00      12.0107
+       3     1 C    6    7.898228   15.711577   14.610790      4.00      12.0107
+       4     2 H    1    6.191067   15.347699   13.085878      1.00       1.0079
+       5     3 O    8    7.966143   14.222136   12.790193      6.00      15.9994
+       6     1 C    6    7.734765   16.557145   12.069222      4.00      12.0107
+       7     2 H    1    7.130790   15.862453   15.339187      1.00       1.0079
+       8     2 H    1    8.737614   16.468567   14.497932      1.00       1.0079
+       9     3 O    8    8.496264   14.451055   14.990319      6.00      15.9994
+      10     3 O    8    8.899322   12.523607   13.901094      6.00      15.9994
+      11     2 H    1    7.514778   17.615787   12.389690      1.00       1.0079
+      12     2 H    1    8.850553   16.479587   11.921136      1.00       1.0079
+      13     2 H    1    7.059051   16.153899   11.247693      1.00       1.0079
+
+
+
+
+ SCF PARAMETERS         Density guess:                                   RESTART
+                        --------------------------------------------------------
+                        max_scf:                                              50
+                        max_scf_history:                                       0
+                        max_diis:                                              4
+                        --------------------------------------------------------
+                        eps_scf:                                        1.00E-06
+                        eps_scf_history:                                0.00E+00
+                        eps_diis:                                       1.00E-01
+                        eps_eigval:                                     1.00E-05
+                        --------------------------------------------------------
+                        level_shift [a.u.]:                                 0.00
+                        --------------------------------------------------------
+                        Outer loop SCF in use 
+                        No variables optimised in outer loop
+                        eps_scf                                         1.00E-06
+                        max_scf                                               10
+                        No outer loop optimization
+                        step_size                                       3.00E-02
+
+ PW_GRID| Information for grid number                                          1
+ PW_GRID| Grid distributed over                                    28 processors
+ PW_GRID| Real space group dimensions                                    28    1
+ PW_GRID| the grid is blocked:                                                NO
+ PW_GRID| Cutoff [a.u.]                                                    250.0
+ PW_GRID| spherical cutoff:                                                   NO
+ PW_GRID|   Bounds   1           -112     112                Points:         225
+ PW_GRID|   Bounds   2           -112     112                Points:         225
+ PW_GRID|   Bounds   3           -112     112                Points:         225
+ PW_GRID| Volume element (a.u.^3)  0.2666E-02     Volume (a.u.^3)     30363.9949
+ PW_GRID| Grid span                                                    FULLSPACE
+ PW_GRID|   Distribution                         Average         Max         Min
+ PW_GRID|   G-Vectors                           406808.0      407025      406800
+ PW_GRID|   G-Rays                                1808.0        1809        1808
+ PW_GRID|   Real Space Points                   406808.0      455625      405000
+
+ PW_GRID| Information for grid number                                          2
+ PW_GRID| Grid distributed over                                    28 processors
+ PW_GRID| Real space group dimensions                                    28    1
+ PW_GRID| the grid is blocked:                                                NO
+ PW_GRID| Cutoff [a.u.]                                                     83.3
+ PW_GRID| spherical cutoff:                                                   NO
+ PW_GRID|   Bounds   1            -67      67                Points:         135
+ PW_GRID|   Bounds   2            -67      67                Points:         135
+ PW_GRID|   Bounds   3            -67      67                Points:         135
+ PW_GRID| Volume element (a.u.^3)  0.1234E-01     Volume (a.u.^3)     30363.9949
+ PW_GRID| Grid span                                                    FULLSPACE
+ PW_GRID|   Distribution                         Average         Max         Min
+ PW_GRID|   G-Vectors                            87870.5       88020       87750
+ PW_GRID|   G-Rays                                 650.9         652         650
+ PW_GRID|   Real Space Points                    87870.5       91125       72900
+
+ PW_GRID| Information for grid number                                          3
+ PW_GRID| Grid distributed over                                    28 processors
+ PW_GRID| Real space group dimensions                                    28    1
+ PW_GRID| the grid is blocked:                                                NO
+ PW_GRID| Cutoff [a.u.]                                                     27.8
+ PW_GRID| spherical cutoff:                                                   NO
+ PW_GRID|   Bounds   1            -37      37                Points:          75
+ PW_GRID|   Bounds   2            -37      37                Points:          75
+ PW_GRID|   Bounds   3            -37      37                Points:          75
+ PW_GRID| Volume element (a.u.^3)  0.7197E-01     Volume (a.u.^3)     30363.9949
+ PW_GRID| Grid span                                                    FULLSPACE
+ PW_GRID|   Distribution                         Average         Max         Min
+ PW_GRID|   G-Vectors                            15067.0       15150       14850
+ PW_GRID|   G-Rays                                 200.9         202         198
+ PW_GRID|   Real Space Points                    15067.0       16875       11250
+
+ PW_GRID| Information for grid number                                          4
+ PW_GRID| Grid distributed over                                    28 processors
+ PW_GRID| Real space group dimensions                                    28    1
+ PW_GRID| the grid is blocked:                                                NO
+ PW_GRID| Cutoff [a.u.]                                                      9.3
+ PW_GRID| spherical cutoff:                                                   NO
+ PW_GRID|   Bounds   1            -22      22                Points:          45
+ PW_GRID|   Bounds   2            -22      22                Points:          45
+ PW_GRID|   Bounds   3            -22      22                Points:          45
+ PW_GRID| Volume element (a.u.^3)  0.3332         Volume (a.u.^3)     30363.9949
+ PW_GRID| Grid span                                                    FULLSPACE
+ PW_GRID|   Distribution                         Average         Max         Min
+ PW_GRID|   G-Vectors                             3254.5        3285        3195
+ PW_GRID|   G-Rays                                  72.3          73          71
+ PW_GRID|   Real Space Points                     3254.5        4050        2025
+
+ POISSON| Solver                                                        PERIODIC
+ POISSON| Periodicity                                                        XYZ
+
+ RS_GRID| Information for grid number                                          1
+ RS_GRID|   Bounds   1           -112     112                Points:         225
+ RS_GRID|   Bounds   2           -112     112                Points:         225
+ RS_GRID|   Bounds   3           -112     112                Points:         225
+ RS_GRID| Real space distribution over                                  4 groups
+ RS_GRID| Real space distribution along direction                              2
+ RS_GRID| Border size                                                         25
+ RS_GRID| Real space distribution over                                  7 groups
+ RS_GRID| Real space distribution along direction                              3
+ RS_GRID| Border size                                                         25
+ RS_GRID|   Distribution                         Average         Max         Min
+ RS_GRID|   Planes                                 106.2         107         106
+ RS_GRID|   Distribution                         Average         Max         Min
+ RS_GRID|   Planes                                  82.1          83          82
+
+ RS_GRID| Information for grid number                                          2
+ RS_GRID|   Bounds   1            -67      67                Points:         135
+ RS_GRID|   Bounds   2            -67      67                Points:         135
+ RS_GRID|   Bounds   3            -67      67                Points:         135
+ RS_GRID| Real space distribution over                                  4 groups
+ RS_GRID| Real space distribution along direction                              2
+ RS_GRID| Border size                                                         28
+ RS_GRID| Real space distribution over                                  7 groups
+ RS_GRID| Real space distribution along direction                              3
+ RS_GRID| Border size                                                         28
+ RS_GRID|   Distribution                         Average         Max         Min
+ RS_GRID|   Planes                                  89.8          90          89
+ RS_GRID|   Distribution                         Average         Max         Min
+ RS_GRID|   Planes                                  75.3          76          75
+
+ RS_GRID| Information for grid number                                          3
+ RS_GRID|   Bounds   1            -37      37                Points:          75
+ RS_GRID|   Bounds   2            -37      37                Points:          75
+ RS_GRID|   Bounds   3            -37      37                Points:          75
+ RS_GRID| Real space fully replicated
+ RS_GRID| Group size                                                           1
+
+ RS_GRID| Information for grid number                                          4
+ RS_GRID|   Bounds   1            -22      22                Points:          45
+ RS_GRID|   Bounds   2            -22      22                Points:          45
+ RS_GRID|   Bounds   3            -22      22                Points:          45
+ RS_GRID| Real space fully replicated
+ RS_GRID| Group size                                                           1
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+              Process row      Number of particles         Number of matrix rows
+                        0                        7                            -1
+                        1                        6                            -1
+                      Sum                       13                            -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+              Process col      Number of particles      Number of matrix columns
+                        0                        1                            -1
+                        1                        1                            -1
+                        2                        1                            -1
+                        3                        1                            -1
+                        4                        1                            -1
+                        5                        1                            -1
+                        6                        1                            -1
+                        7                        1                            -1
+                        8                        1                            -1
+                        9                        1                            -1
+                       10                        1                            -1
+                       11                        1                            -1
+                       12                        1                            -1
+                       13                        0                            -1
+                      Sum                       13                            -1
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+              Total number of particle pairs:                                261
+              Total number of matrix elements:                             26357
+              Average number of particle pairs:                               10
+              Maximum number of particle pairs:                               25
+              Average number of matrix element:                              942
+              Maximum number of matrix elements:                            3393
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+              Number  of non-zero blocks:                                     91
+              Percentage non-zero blocks:                                 100.00
+              Average number of blocks per CPU:                                4
+              Maximum number of blocks per CPU:                                5
+              Average number of matrix elements per CPU:                     295
+              Maximum number of matrix elements per CPU:                     647
+
+ Number of electrons:                                                         40
+ Number of occupied orbitals:                                                 20
+ Number of molecular orbitals:                                                20
+
+ Number of orbital functions:                                                121
+ Number of independent orbital functions:                                    121
+
+ Extrapolation method: initial_guess
+
+ *** WARNING in qs_initial_guess.F:262 :: User requested to restart the    ***
+ *** wavefunction from the file named: ./Solv_0.37-0.0-RESTART.wfn. This   ***
+ *** file does not exist. Please check the existence of the file or change ***
+ *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation  ***
+ *** continues using ATOMIC GUESS.                                         ***
+
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+               and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: C
+
+ Electronic structure
+    Total number of core electrons                                          2.00
+    Total number of valence electrons                                       4.00
+    Total number of electrons                                               6.00
+    Multiplicity                                                   not specified
+    S   [  2.00] 2.00
+    P      2.00
+ 
+
+ *******************************************************************************
+                  Iteration          Convergence                     Energy [au]
+ *******************************************************************************
+                          1        0.327231                      -5.171846354414
+                          2        0.243406                      -5.237407211855
+                          3        0.585645E-03                  -5.283736081319
+                          4        0.113344E-04                  -5.283736390449
+                          5        0.562146E-05                  -5.283736390525
+                          6        0.373780E-05                  -5.283736390538
+                          7        0.387614E-07                  -5.283736390549
+
+ Energy components [Hartree]           Total Energy ::           -5.283736390549
+                                        Band Energy ::           -1.318690543615
+                                     Kinetic Energy ::            3.419941553466
+                                   Potential Energy ::           -8.703677944015
+                                      Virial (-V/T) ::            2.544978564091
+                                        Core Energy ::           -8.294092137394
+                                          XC Energy ::           -1.376676470246
+                                     Coulomb Energy ::            4.387032217090
+                       Total Pseudopotential Energy ::          -11.748318778537
+                       Local Pseudopotential Energy ::          -12.388386202901
+                    Nonlocal Pseudopotential Energy ::            0.640067424364
+                                        Confinement ::            0.342850876775
+
+ Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]
+
+                       1     0          2.000      -0.483269          -13.150417
+ 
+                       1     1          2.000      -0.176076           -4.791281
+ 
+
+ Total Electron Density at R=0:                                         0.000246
+
+ Guess for atomic kind: H
+
+ Electronic structure
+    Total number of core electrons                                          0.00
+    Total number of valence electrons                                       1.00
+    Total number of electrons                                               1.00
+    Multiplicity                                                   not specified
+    S      1.00
+ 
+
+ *******************************************************************************
+                  Iteration          Convergence                     Energy [au]
+ *******************************************************************************
+                          1        0.146049E-02                  -0.421767924009
+                          2        0.155986E-03                  -0.421770124406
+                          3        0.193312E-07                  -0.421770149791
+
+ Energy components [Hartree]           Total Energy ::           -0.421770149791
+                                        Band Energy ::           -0.187795475903
+                                     Kinetic Energy ::            0.476713143506
+                                   Potential Energy ::           -0.898483293297
+                                      Virial (-V/T) ::            1.884746215910
+                                        Core Energy ::           -0.480212605621
+                                          XC Energy ::           -0.252068122890
+                                     Coulomb Energy ::            0.310510578720
+                       Total Pseudopotential Energy ::           -0.973576798689
+                       Local Pseudopotential Energy ::           -0.973576798689
+                    Nonlocal Pseudopotential Energy ::            0.000000000000
+                                        Confinement ::            0.166510495623
+
+ Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]
+
+                       1     0          1.000      -0.187795           -5.110175
+ 
+
+ Total Electron Density at R=0:                                         0.223082
+
+ Guess for atomic kind: O
+
+ Electronic structure
+    Total number of core electrons                                          2.00
+    Total number of valence electrons                                       6.00
+    Total number of electrons                                               8.00
+    Multiplicity                                                   not specified
+    S   [  2.00] 2.00
+    P      4.00
+ 
+
+ *******************************************************************************
+                  Iteration          Convergence                     Energy [au]
+ *******************************************************************************
+                          1         1.69938                     -14.798518114414
+                          2         2.16886                     -14.874253792865
+                          3        0.907499E-01                 -15.651960249323
+                          4        0.348940E-02                 -15.653277219447
+                          5        0.142526E-02                 -15.653278829294
+                          6        0.884102E-03                 -15.653279027439
+                          7        0.268715E-04                 -15.653279151165
+                          8        0.171415E-06                 -15.653279151285
+
+ Energy components [Hartree]           Total Energy ::          -15.653279151285
+                                        Band Energy ::           -2.985013233435
+                                     Kinetic Energy ::           11.847839736451
+                                   Potential Energy ::          -27.501118887736
+                                      Virial (-V/T) ::            2.321192681492
+                                        Core Energy ::          -26.146913442065
+                                          XC Energy ::           -3.156740274181
+                                     Coulomb Energy ::           13.650374564961
+                       Total Pseudopotential Energy ::          -38.029576734215
+                       Local Pseudopotential Energy ::          -39.318981387664
+                    Nonlocal Pseudopotential Energy ::            1.289404653450
+                                        Confinement ::            0.348235556985
+
+ Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]
+
+                       1     0          2.000      -0.860035          -23.402743
+ 
+                       1     1          4.000      -0.316236           -8.605214
+ 
+
+ Total Electron Density at R=0:                                         0.000665
+ Re-scaling the density matrix to get the right number of electrons
+                  # Electrons              Trace(P)               Scaling factor
+                           40                40.000                        1.000
+
+
  SCF WAVEFUNCTION OPTIMIZATION
 
   ----------------------------------- OT ---------------------------------------

From 6c83ca8147353a5943d79d298e3dbac1a830cbf6 Mon Sep 17 00:00:00 2001
From: zezhong-zhang <jack.zezhong.zhang@gmail.com>
Date: Mon, 10 Aug 2020 17:08:51 +0800
Subject: [PATCH 16/17] sort atom according to the type_map of user input
 instead of alphabetic order

---
 dpdata/system.py | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/dpdata/system.py b/dpdata/system.py
index 60a248b93..0e2b59ef0 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -414,8 +414,8 @@ def formula(self):
         """
         Return the formula of this system, like C3H5O2
         """
-        return ''.join(["{}{}".format(symbol,numb) for symbol,numb in sorted(
-            zip(self.data['atom_names'], self.data['atom_numbs']))])
+        return ''.join(["{}{}".format(symbol,numb) for symbol,numb in 
+            zip(self.data['atom_names'], self.data['atom_numbs'])])
 
 
     def extend(self, systems):
@@ -1460,18 +1460,17 @@ def check_atom_names(self, system):
         if len(new_in_system):
             # A new atom_name appear, add to self.atom_names
             self.atom_names.extend(new_in_system)
-            self.atom_names.sort()
             # Add this atom_name to each system, and change their names
             new_systems = {}
             for each_system in self.systems.values():
                 each_system.add_atom_names(new_in_system)
-                each_system.sort_atom_names()
+                each_system.sort_atom_names(type_map=self.atom_names)
                 new_systems[each_system.formula] = each_system
             self.systems = new_systems
         if len(new_in_self):
             # Previous atom_name not in this system
             system.add_atom_names(new_in_self)
-        system.sort_atom_names()
+        system.sort_atom_names(type_map=self.atom_names)
 
     def from_quip_gap_xyz_file(self,file_name):
         # quip_gap_xyz_systems = QuipGapxyzSystems(file_name)

From ae7ff4078e53cc3a28b2c2ca2559e30336923881 Mon Sep 17 00:00:00 2001
From: felix5572 <757627927@qq.com>
Date: Tue, 11 Aug 2020 19:03:02 +0800
Subject: [PATCH 17/17] bug fix && modify  set subtraction

---
 dpdata/system.py | 10 +++++++---
 1 file changed, 7 insertions(+), 3 deletions(-)

diff --git a/dpdata/system.py b/dpdata/system.py
index 0e2b59ef0..b3d4c0b95 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -368,7 +368,8 @@ def sort_atom_names(self, type_map=None):
             # atom_names must be a subset of type_map
             assert (set(self.data['atom_names']).issubset(set(type_map)))
             # for the condition that type_map is a proper superset of atom_names
-            new_atoms = set(type_map) - set(self.data["atom_names"])
+            # new_atoms = set(type_map) - set(self.data["atom_names"])
+            new_atoms = [e for e in type_map if e not in self.data["atom_names"]]
             if new_atoms:
                 self.add_atom_names(new_atoms)
             # index that will sort an array by type_map
@@ -1455,8 +1456,10 @@ def check_atom_names(self, system):
         """
         Make atom_names in all systems equal, prevent inconsistent atom_types.
         """
-        new_in_system = set(system["atom_names"]) - set(self.atom_names)
-        new_in_self = set(self.atom_names) - set(system["atom_names"])
+        # new_in_system = set(system["atom_names"]) - set(self.atom_names)
+        # new_in_self = set(self.atom_names) - set(system["atom_names"])
+        new_in_system = [e for e in system["atom_names"] if e not in self.atom_names]
+        new_in_self = [e for e in self.atom_names if e not in system["atom_names"]]
         if len(new_in_system):
             # A new atom_name appear, add to self.atom_names
             self.atom_names.extend(new_in_system)
@@ -1477,6 +1480,7 @@ def from_quip_gap_xyz_file(self,file_name):
         # print(next(quip_gap_xyz_systems))
         for info_dict in QuipGapxyzSystems(file_name):
             system=LabeledSystem(data=info_dict)
+            system.sort_atom_names()
             self.append(system)