diff --git a/README.md b/README.md
index 0934a967d..950d9179f 100644
--- a/README.md
+++ b/README.md
@@ -51,6 +51,34 @@ The labels provided in the `OUTCAR`, i.e. energies, forces and virials (if any),
 
 The `System` or `LabeledSystem` can be constructed from the following file formats with the `format key` in the table passed to argument `fmt`:
 
+| Software| format | multi frames | labeled | class	    | format key    |
+| ------- | :---   | :---:        | :---:   | :---          | :---          |
+| vasp	  | poscar | False        | False   | System	    | 'vasp/poscar' | 
+| vasp    | outcar | True         | True    | LabeledSystem | 'vasp/outcar' |	
+| vasp    | xml    | True         | True    | LabeledSystem | 'vasp/xml'    |	
+| lammps  | lmp    | False        | False   | System        | 'lammps/lmp'  |
+| lammps  | dump   | True         | False   | System        | 'lammps/dump' |
+| deepmd  | raw    | True         | False   | System	    | 'deepmd/raw'  |
+| deepmd  | npy    | True         | False   | System        | 'deepmd/npy'  |
+| deepmd  | raw    | True         | True    | LabeledSystem | 'deepmd/raw'  |
+| deepmd  | npy    | True         | True    | LabeledSystem | 'deepmd/npy'  |
+| gaussian| log    | False        | True    | LabeledSystem | 'gaussian/log'|
+| gaussian| log    | True         | True    | LabeledSystem | 'gaussian/md' |
+| siesta  | output | False        | True    | LabeledSystem | 'siesta/output'|
+| siesta  | aimd_output  | True         | True    | LabeledSystem | 'siesta/aimd_output' |
+| cp2k    | output | False        | True    | LabeledSystem | 'cp2k/output' |
+| cp2k    | aimd_output  | True         | True    | LabeledSystem | 'cp2k/aimd_output' |
+| QE      | log    | False        | True    | LabeledSystem | 'qe/pw/scf'   |
+| QE      | log    | True         | False   | System        | 'qe/cp/traj'  |
+| QE      | log    | True         | True    | LabeledSystem | 'qe/cp/traj'  |
+|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'     |
+| PWmat   | OUT.MLMD    | True         | True    | LabeledSystem | 'pwmat/out.mlmd'     |
+| Amber   | multi       | True         | True    | LabeledSystem | 'amber/md'           |
+| Gromacs | gro         | False        | False   | System        | 'gromacs/gro'        |
+
+
 The Class `dpdata.MultiSystems`  can read data  from a dir which may contains many files of different systems, or from single xyz file which contains different systems.
 
 Use `dpdata.MultiSystems.from_dir` to read from a  directory, `dpdata.MultiSystems` will walk in the directory 
@@ -82,34 +110,8 @@ xyz_multi_systems.systems['B1C9'].to_deepmd_raw('./my_work_dir/B1C9_raw')
 
 # dump all systems
 xyz_multi_systems.to_deepmd_raw('./my_deepmd_data/')
-
-
 ```
 
-| Software| format | multi frames | labeled | class	    | format key    |
-| ------- | :---   | :---:        | :---:   | :---          | :---          |
-| vasp	  | poscar | False        | False   | System	    | 'vasp/poscar' | 
-| vasp    | outcar | True         | True    | LabeledSystem | 'vasp/outcar' |	
-| vasp    | xml    | True         | True    | LabeledSystem | 'vasp/xml'    |	
-| lammps  | lmp    | False        | False   | System        | 'lammps/lmp'  |
-| lammps  | dump   | True         | False   | System        | 'lammps/dump' |
-| deepmd  | raw    | True         | False   | System	    | 'deepmd/raw'  |
-| deepmd  | npy    | True         | False   | System        | 'deepmd/npy'  |
-| deepmd  | raw    | True         | True    | LabeledSystem | 'deepmd/raw'  |
-| deepmd  | npy    | True         | True    | LabeledSystem | 'deepmd/npy'  |
-| gaussian| log    | False        | True    | LabeledSystem | 'gaussian/log'|
-| gaussian| log    | True         | True    | LabeledSystem | 'gaussian/md' |
-| siesta  | output | False        | True    | LabeledSystem | 'siesta/output'|
-| siesta  | aimd_output  | True         | True    | LabeledSystem | 'siesta/aimd_output' |
-| cp2k    | output | False        | True    | LabeledSystem | 'cp2k/output' |
-| cp2k    | aimd_output  | True         | True    | LabeledSystem | 'cp2k/aimd_output' |
-| QE      | log    | False        | True    | LabeledSystem | 'qe/pw/scf'   |
-| QE      | log    | True         | False   | System        | 'qe/cp/traj'  |
-| QE      | log    | True         | True    | LabeledSystem | 'qe/cp/traj'  |
-|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'     |
-| PWmat   | OUT.MLMD    | True         | True    | LabeledSystem | 'pwmat/out.mlmd'     |
 ## Access data
 These properties stored in `System` and `LabeledSystem` can be accessed by operator `[]` with the key of the property supplied, for example
 ```python
@@ -129,7 +131,6 @@ Available properties are (nframe: number of frames in the system, natoms: total
 | 'virials'	| np.ndarray	| nframes x 3 x 3	| True		| The virial tensor of each frame
 
 
-
 ## Dump data
 The data stored in `System` or `LabeledSystem` can be dumped in 'lammps/lmp' or 'vasp/poscar' format, for example:
 ```python
@@ -141,7 +142,6 @@ d_outcar.to('vasp/poscar', 'POSCAR', frame_idx=-1)
 ```
 The last frames of `d_outcar` will be dumped to 'POSCAR'.
 
-
 The data stored in `LabeledSystem` can be dumped to deepmd-kit raw format, for example
 ```python
 d_outcar.to('deepmd/raw', 'dpmd_raw')
@@ -156,6 +156,7 @@ dpdata.LabeledSystem('OUTCAR').sub_system([0,-1]).to('deepmd/raw', 'dpmd_raw')
 ```
 by which only the first and last frames are dumped to `dpmd_raw`.
 
+
 ## replicate 
 dpdata will create a super cell of the current atom configuration.
 ```python
@@ -163,6 +164,7 @@ dpdata.System('./POSCAR').replicate((1,2,3,) )
 ```
 tuple(1,2,3) means don't copy atom configuration in x direction, make 2 copys in y direction, make 3 copys in z direction.
 
+
 ## perturb
 By the following example, each frame of the original system (`dpdata.System('./POSCAR')`) is perturbed to generate three new frames. For each frame, the cell is perturbed by 5% and the atom positions are perturbed by 0.6 Angstrom. `atom_pert_style` indicates that the perturbation to the atom positions is subject to normal distribution. Other available options to `atom_pert_style` are`uniform` (uniform in a ball), and `const` (uniform on a sphere).
 ```python
diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py
new file mode 100644
index 000000000..a87e83621
--- /dev/null
+++ b/dpdata/amber/md.py
@@ -0,0 +1,76 @@
+import re
+from scipy.io import netcdf
+import numpy as np
+
+kcalmol2eV= 0.04336410390059322
+
+energy_convert = kcalmol2eV
+force_convert = energy_convert
+
+
+def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file):
+    """The amber trajectory includes:
+    * nc, NetCDF format, stores coordinates
+    * mdfrc, NetCDF format, stores forces
+    * mden, text format, stores energies
+    * parm7, text format, stores types
+    """
+
+    flag=False
+    amber_types = []
+    with open(parm7_file) as f:
+        for line in f:
+            if line.startswith("%FLAG"):
+                flag = line.startswith("%FLAG AMBER_ATOM_TYPE")
+            elif flag:
+                if line.startswith("%FORMAT"):
+                    fmt = re.findall(r'\d+', line)
+                    fmt0 = int(fmt[0])
+                    fmt1 = int(fmt[1])
+                else:
+                    for ii in range(fmt0):
+                        start_index = ii * fmt1
+                        end_index = (ii + 1) * fmt1
+                        if end_index >= len(line):
+                            continue
+                        amber_types.append(line[start_index:end_index].strip())
+
+    with netcdf.netcdf_file(nc_file, 'r') as f:
+        coords = np.array(f.variables["coordinates"][:])
+        cell_lengths = np.array(f.variables["cell_lengths"][:])
+        cell_angles = np.array(f.variables["cell_angles"][:])
+        if np.all(cell_angles > 89.99 ) and np.all(cell_angles < 90.01):
+            # only support 90
+            # TODO: support other angles
+            shape = cell_lengths.shape
+            cells = np.zeros((shape[0], 3, 3))
+            for ii in range(3):
+                cells[:, ii, ii] = cell_lengths[:, ii]
+        else:
+            raise RuntimeError("Unsupported cells")
+
+    with netcdf.netcdf_file(mdfrc_file, 'r') as f:
+        forces = np.array(f.variables["forces"][:])
+
+    # energy
+    energies = []
+    with open(mden_file) as f:
+        for line in f:
+            if line.startswith("L6"):
+                s = line.split()
+                if s[2] != "E_pot":
+                    energies.append(float(s[2]))
+
+    atom_names, atom_types, atom_numbs = np.unique(amber_types, return_inverse=True, return_counts=True)
+
+    data = {}
+    data['atom_names'] = list(atom_names)
+    data['atom_numbs'] = list(atom_numbs)
+    data['atom_types'] = atom_types
+    data['forces'] = forces * force_convert
+    data['energies'] = np.array(energies) * energy_convert
+    data['coords'] = coords
+    data['cells'] = cells
+    data['orig'] = np.array([0, 0, 0])
+    return data
+
diff --git a/dpdata/deepmd/comp.py b/dpdata/deepmd/comp.py
index 5f52c1a0f..ae6fb257a 100644
--- a/dpdata/deepmd/comp.py
+++ b/dpdata/deepmd/comp.py
@@ -33,6 +33,8 @@ def to_system_data(folder,
         nframes = np.reshape(cells, [-1,3,3]).shape[0]
         all_cells.append(np.reshape(cells, [nframes,3,3]))
         all_coords.append(np.reshape(coords, [nframes,-1,3]))
+        if eners is not None:
+            eners = np.reshape(eners, [nframes])
         if labels:
             if eners is not None and len(eners) > 0:
                 all_eners.append(np.reshape(eners, [nframes]))
diff --git a/dpdata/fhi_aims/__init__.py b/dpdata/fhi_aims/__init__.py
new file mode 100755
index 000000000..e69de29bb
diff --git a/dpdata/fhi_aims/output.py b/dpdata/fhi_aims/output.py
new file mode 100755
index 000000000..62fc19cd3
--- /dev/null
+++ b/dpdata/fhi_aims/output.py
@@ -0,0 +1,172 @@
+import numpy as np
+import re
+
+latt_patt="\|\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)"
+pos_patt_first="\|\s+[0-9]{1,}[:]\s\w+\s(\w+)(\s.*[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)"
+pos_patt_other="\s+[a][t][o][m]\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+(\w{1,2})"
+force_patt="\|\s+[0-9]{1,}\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})"
+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,})"
+
+def get_info (lines, type_idx_zero = False) :
+
+    atom_types = []
+    atom_names = []
+    cell = []
+    atom_numbs = None
+    _atom_names = []
+
+    contents="\n".join(lines)
+    #cell
+    #_tmp=re.findall(latt_patt,contents)
+    #for ii in _tmp:
+    #    vect=[float(kk) for kk in ii]
+    #    cell.append(vect)
+    #------------------
+    for ln,l in enumerate(lines):
+        if l.startswith('  | Unit cell'):
+            break
+    _tmp=lines[ln+1:ln+4]
+    for ii in _tmp:
+        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])
+    atom_names=[]
+    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] 
+    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 ]
+
+
+def get_fhi_aims_block(fp) :
+    blk = []
+    for ii in fp :
+        if not ii :
+            return blk
+        blk.append(ii.rstrip('\n'))
+        if 'Begin self-consistency loop: Re-initialization' in ii:
+            return blk
+    return blk
+
+def get_frames (fname, md=True, begin = 0, step = 1) :
+    fp = open(fname)
+    blk = get_fhi_aims_block(fp)
+    ret = get_info(blk, type_idx_zero = True)
+
+    cell, atom_numbs, atom_names, atom_types =ret[0],ret[1],ret[2],ret[3]
+    ntot = sum(atom_numbs)
+
+    all_coords = []
+    all_cells = []
+    all_energies = []
+    all_forces = []
+    all_virials = []    
+
+    cc = 0
+    while len(blk) > 0 :
+     #   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)
+            else:
+                coord, _cell, energy, force, virial, is_converge = analyze_block(blk, first_blk=False)
+            if is_converge : 
+                if len(coord) == 0:
+                    break
+                all_coords.append(coord)
+
+                if _cell:
+                   all_cells.append(_cell)
+                else:
+                   all_cells.append(cell)
+
+                all_energies.append(energy)
+                all_forces.append(force)
+                if virial is not None :
+                    all_virials.append(virial)
+        blk = get_fhi_aims_block(fp)
+        cc += 1
+        
+    if len(all_virials) == 0 :
+        all_virials = None
+    else :
+        all_virials = np.array(all_virials)
+    fp.close()
+    return atom_names, atom_numbs, np.array(atom_types), np.array(all_cells), np.array(all_coords), np.array(all_energies), np.array(all_forces), all_virials
+
+
+def analyze_block(lines, first_blk=False, md=True) :
+    coord = []
+    cell = []
+    energy = None
+    force = []
+    virial = None
+    atom_names=[]
+    _atom_names=[]
+
+    contents="\n".join(lines)
+    try:
+       natom=int(re.findall("Number of atoms.*([0-9]{1,})",lines)[0])
+    except:
+       natom=0
+
+    if first_blk:
+
+       if md:
+          _tmp=re.findall(pos_patt_other,contents)[:]
+          for ii in _tmp[slice(int(len(_tmp)/2),len(_tmp))]:
+              coord.append([float(kk) for kk in ii[:-1]])
+       else:
+          _tmp=re.findall(pos_patt_first,contents)
+          for ii in _tmp:
+              coord.append([float(kk) for kk in ii[1:]])
+    else:
+       _tmp=re.findall(pos_patt_other,contents)
+       for ii in _tmp:
+           coord.append([float(kk) for kk in ii[:-1]])
+
+    _tmp=re.findall(force_patt,contents)
+    for ii in _tmp:
+        force.append([float(kk) for kk in ii])
+
+    if "Self-consistency cycle converged" in contents:
+       is_converge=True
+    else:
+       is_converge=False
+
+    try:
+      _eng_patt=re.compile(eng_patt)
+      energy=float(_eng_patt.search(contents).group().split()[-2])
+    except:
+     energy=None
+    
+    if not energy:
+       is_converge = False
+
+    if energy:
+       assert((force is not None) and len(coord) > 0 )
+
+    return coord, cell, energy, force, virial, is_converge
+
+if __name__=='__main__':
+  import sys
+  ret=get_frames (sys.argv[1], begin = 0, step = 1)
+  print(ret)
diff --git a/dpdata/gromacs/__init__.py b/dpdata/gromacs/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/dpdata/gromacs/gro.py b/dpdata/gromacs/gro.py
new file mode 100644
index 000000000..6e12fb1e1
--- /dev/null
+++ b/dpdata/gromacs/gro.py
@@ -0,0 +1,55 @@
+#!/usr/bin/env python3
+
+import numpy as np
+
+nm2ang = 10.
+
+def _get_line(line):
+    atom_name = line[10:15].split()[0]
+    atom_idx = int(line[15:20].split()[0])
+    posis = [float(line[ii:ii+8]) for ii in range(20,44,8)]
+    posis = np.array(posis) * nm2ang
+    return atom_name, atom_idx, posis
+
+def _get_cell(line):
+    cell = np.zeros([3,3])
+    lengths = [float(ii) for ii in line.split()]
+    if len(lengths) >= 3:
+        for dd in range(3):
+            cell[dd][dd] = lengths[dd]
+    else:
+        raise RuntimeError('wrong box format: ', line)
+    if len(lengths) == 9:
+        cell[0][1] = lengths[3]
+        cell[0][2] = lengths[4]
+        cell[1][0] = lengths[5]
+        cell[1][2] = lengths[6]
+        cell[2][0] = lengths[7]
+        cell[2][1] = lengths[8]
+    cell = cell * nm2ang
+    return cell
+
+def file_to_system_data(fname):
+    names = []
+    idxs = []
+    posis = []
+    with open(fname) as fp:
+        fp.readline()
+        natoms = int(fp.readline())
+        for ii in range(natoms):
+            n, i, p = _get_line(fp.readline())
+            names.append(n)
+            idxs.append(i)
+            posis.append(p)
+        cell = _get_cell(fp.readline())
+    posis = np.array(posis)    
+    system = {}
+    system['orig'] = np.array([0, 0, 0])    
+    system['atom_names'] = list(set(names))
+    system['atom_names'].sort()
+    system['atom_numbs'] = [names.count(ii) for ii in system['atom_names']]
+    system['atom_types'] = [system['atom_names'].index(ii) for ii in names]
+    system['atom_types'] = np.array(system['atom_types'], dtype = int)
+    system['coords'] = np.array([posis])
+    system['cells'] = np.array([cell])
+    return system
diff --git a/dpdata/md/rdf.py b/dpdata/md/rdf.py
new file mode 100644
index 000000000..6c514ca0b
--- /dev/null
+++ b/dpdata/md/rdf.py
@@ -0,0 +1,106 @@
+import numpy as np
+
+def rdf(sys,
+        sel_type = [None, None], 
+        max_r = 5, 
+        nbins = 100) :
+    """
+    compute the rdf of a system
+
+    Parameters
+    ----------
+    sys : System or LabeledSystem
+        The dpdata system
+    sel_type: list
+        List of size 2. The first element specifies the type of the first atom, 
+        while the second element specifies the type of the second atom. 
+        Both elements can be ints or list of ints. 
+        If the element is None, all types are specified.
+        Examples are sel_type = [0, 0], sel_type = [0, [0, 1]] or sel_type = [0, None]
+    max_r: float
+        Maximal range of rdf calculation
+    nbins: int
+        Number of bins for rdf calculation
+    """
+    return compute_rdf(sys['cells'], sys['coords'], sys['atom_types'], 
+                       sel_type = sel_type, 
+                       max_r = max_r, 
+                       nbins = nbins)
+
+def compute_rdf(box,
+                posis, 
+                atype, 
+                sel_type = [None, None], 
+                max_r = 5, 
+                nbins = 100) :
+    nframes = box.shape[0]
+    xx = None
+    all_rdf = []
+    for ii in range(nframes):
+        xx, rdf = _compute_rdf_1frame(box[ii], posis[ii], atype, sel_type, max_r, nbins)
+        all_rdf.append(rdf)
+    all_rdf = np.array(all_rdf).reshape([nframes, -1])
+    all_rdf = np.average(all_rdf, axis = 0)
+    return xx, all_rdf
+
+def _compute_rdf_1frame(box, 
+                        posis, 
+                        atype, 
+                        sel_type = [None, None], 
+                        max_r = 5, 
+                        nbins = 100) :
+    all_types = list(set(list(np.sort(atype))))
+    if sel_type[0] is None:
+        sel_type[0] = all_types
+    if sel_type[1] is None:
+        sel_type[1] = all_types
+    if type(sel_type[0]) is not list:
+        sel_type[0] = [sel_type[0]]
+    if type(sel_type[1]) is not list:
+        sel_type[1] = [sel_type[1]]
+    natoms = len(posis)
+    from ase import Atoms
+    import ase.neighborlist    
+    atoms = Atoms(positions=posis, cell=box, pbc=[1,1,1])
+    nlist = ase.neighborlist.NeighborList(max_r, self_interaction=False, bothways=True, primitive=ase.neighborlist.NewPrimitiveNeighborList)
+    nlist.update(atoms)
+    stat = np.zeros(nbins)
+    hh = max_r / float(nbins)
+    for ii in range(natoms) :
+        # atom "0"
+        if atype[ii] in sel_type[0]:
+            indices, offsets = nlist.get_neighbors(ii)
+            for jj, os in zip(indices, offsets):
+                # atom "1"
+                if atype[jj] in sel_type[1]:
+                    posi_jj = atoms.positions[jj] + np.dot(os, atoms.get_cell())
+                    diff = posi_jj - atoms.positions[ii]
+                    dr = np.linalg.norm(diff)                    
+                    # if (np.linalg.norm(diff- diff_1)) > 1e-12 :
+                    #     raise RuntimeError
+                    si = int(dr / hh)
+                    if si < nbins:
+                        stat[si] += 1
+    # count the number of atom1
+    c0 = 0
+    for ii in sel_type[0]:
+        c0 += np.sum(atype == ii)
+    # count the number of atom1
+    c1 = 0
+    for ii in sel_type[1]:
+        c1 += np.sum(atype == ii)
+    rho1 = c1 / np.linalg.det(box)
+    # compute rdf
+    for ii in range(nbins):
+        vol = 4./3. * np.pi * ( ((ii+1)*hh) ** 3 - ((ii)*hh) ** 3 )
+        rho = stat[ii] / vol
+        stat[ii] = rho / rho1 / c0
+    xx = np.arange(0, max_r-1e-12, hh)
+    return xx, stat
+
+if __name__ == '__main__':
+    import dpdata
+    sys = dpdata.System('out.lmp')
+    xx, stat = rdf(sys, sel_type = [[0], None], max_r = 8, nbins = 100)
+    res = np.concatenate([xx, stat]).reshape([2, -1])
+    np.savetxt('rdf.out', res.T)
diff --git a/dpdata/system.py b/dpdata/system.py
index 44440a714..e861328ff 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -16,10 +16,13 @@
 import dpdata.siesta.aiMD_output
 import dpdata.md.pbc
 import dpdata.gaussian.log
+import dpdata.amber.md
 import dpdata.cp2k.output
 from dpdata.cp2k.output import Cp2kSystems
 import dpdata.pwmat.movement
 import dpdata.pwmat.atomconfig
+import dpdata.fhi_aims.output
+import dpdata.gromacs.gro
 from copy import deepcopy
 from monty.json import MSONable
 from monty.serialization import loadfn,dumpfn
@@ -143,7 +146,7 @@ def to(self, fmt, *args, **kwargs):
             kwargs = {kk: kwargs[kk] for kk in kwargs if kk in func_args}
             func(self, *args, **kwargs)
         else :
-            raise RuntimeError('unknow data format %s. Accepted format:' % (fmt, " ".join(to_funcs)))
+            raise RuntimeError('unknow data format %s. Accepted format: %s' % (fmt, " ".join(to_funcs)))
 
     def __repr__(self):
         return self.__str__()
@@ -162,7 +165,7 @@ def __str__(self):
 
     def __getitem__(self, key):
         """Returns proerty stored in System by key or by idx"""
-        if isinstance(key, int):
+        if isinstance(key, (int, slice)):
             return self.sub_system(key)
         return self.data[key]
 
@@ -605,6 +608,19 @@ def from_deepmd_raw(self, folder, type_map = None) :
         if tmp_data is not None :
             self.data = tmp_data
 
+    @register_from_funcs.register_funcs("gro")
+    @register_from_funcs.register_funcs("gromacs/gro")
+    def from_gromacs_gro(self, file_name) :
+        """
+        Load gromacs .gro file
+
+        Parameters
+        ----------
+        file_name : str
+            The input file name
+        """
+        self.data = dpdata.gromacs.gro.file_to_system_data(file_name)
+
     @register_to_funcs.register_funcs("deepmd/npy")
     def to_deepmd_npy(self, folder, set_size = 5000, prec=np.float32) :
         """
@@ -839,6 +855,44 @@ def shuffle(self):
             self.data[ii] = self.data[ii][idx]
         return idx
 
+    def predict(self, dp):
+        """
+        Predict energies and forces by deepmd-kit.
+
+        Parameters
+        ----------
+        dp : deepmd.DeepPot or str
+            The deepmd-kit potential class or the filename of the model.
+
+        Returns
+        -------
+        labeled_sys LabeledSystem
+            The labeled system.
+        """
+        import deepmd.DeepPot as DeepPot
+        if not isinstance(dp, DeepPot):
+            dp = DeepPot(dp)
+        type_map = dp.get_type_map()
+        ori_sys = self.copy()
+        ori_sys.sort_atom_names(type_map=type_map)
+        atype = ori_sys['atom_types']
+
+        labeled_sys = LabeledSystem()
+
+        for ss in self:
+            coord = ss['coords'].reshape((-1,1))
+            if not ss.nopbc:
+                cell = ss['cells'].reshape((-1,1))
+            else:
+                cell = None
+            e, f, v = dp.eval(coord, cell, atype)
+            data = ss.data
+            data['energies'] = e.reshape((1, 1))
+            data['forces'] = f.reshape((1, -1, 3))
+            data['virials'] = v.reshape((1, 3, 3))
+            this_sys = LabeledSystem.from_dict({'data': data})
+            labeled_sys.append(this_sys)
+        return labeled_sys
 
 def get_cell_perturb_matrix(cell_pert_fraction):
     if cell_pert_fraction<0:
@@ -991,6 +1045,34 @@ def from_cp2k_aimd_output(self, file_dir):
             l = LabeledSystem(data=info_dict)
             self.append(l)
 
+    @register_from_funcs.register_funcs('fhi_aims/md')
+    def from_fhi_aims_output(self, file_name, md=True, begin=0, step =1):
+        self.data['atom_names'], \
+            self.data['atom_numbs'], \
+            self.data['atom_types'], \
+            self.data['cells'], \
+            self.data['coords'], \
+            self.data['energies'], \
+            self.data['forces'], \
+            tmp_virial, \
+            = dpdata.fhi_aims.output.get_frames(file_name, md = md, begin = begin, step = step)
+        if tmp_virial is not None :
+            self.data['virials'] = tmp_virial
+
+    @register_from_funcs.register_funcs('fhi_aims/scf')
+    def from_fhi_aims_output(self, file_name ):
+        self.data['atom_names'], \
+            self.data['atom_numbs'], \
+            self.data['atom_types'], \
+            self.data['cells'], \
+            self.data['coords'], \
+            self.data['energies'], \
+            self.data['forces'], \
+            tmp_virial, \
+            = dpdata.fhi_aims.output.get_frames(file_name, md = False, begin = 0, step = 1)
+        if tmp_virial is not None :
+            self.data['virials'] = tmp_virial
+
     @register_from_funcs.register_funcs('xml')
     @register_from_funcs.register_funcs('vasp/xml')
     def from_vasp_xml(self, file_name, begin = 0, step = 1) :
@@ -1133,6 +1215,19 @@ def from_gaussian_log(self, file_name, md=False):
     def from_gaussian_md(self, file_name):
         self.from_gaussian_log(file_name, md=True)
 
+    @register_from_funcs.register_funcs('amber/md')
+    def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None):
+        # assume the prefix is the same if the spefic name is not given
+        if parm7_file is None:
+            parm7_file = file_name + ".parm7"
+        if nc_file is None:
+            nc_file = file_name + ".nc"
+        if mdfrc_file is None:
+            mdfrc_file = file_name + ".mdfrc"
+        if mden_file is None:
+            mden_file = file_name + ".mden"
+        self.data = dpdata.amber.md.read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file)
+
     @register_from_funcs.register_funcs('cp2k/output')
     def from_cp2k_output(self, file_name) :
         self.data['atom_names'], \
diff --git a/setup.py b/setup.py
index a523fb5f8..57c8d4030 100644
--- a/setup.py
+++ b/setup.py
@@ -12,7 +12,7 @@
         readme = f.read()
 
 # install_requires = ['xml']
-install_requires=['numpy>=1.14.3', 'monty']
+install_requires=['numpy>=1.14.3', 'monty', 'scipy']
 
 setuptools.setup(
     name="dpdata",
@@ -24,7 +24,19 @@
     long_description=readme,
     long_description_content_type="text/markdown",
     url="https://github.com/deepmodeling/dpdata",
-    packages=['dpdata', 'dpdata/vasp', 'dpdata/lammps', 'dpdata/md', 'dpdata/deepmd', 'dpdata/qe', 'dpdata/siesta', 'dpdata/gaussian', 'dpdata/cp2k','dpdata/xyz','dpdata/pwmat'],
+    packages=['dpdata',
+              'dpdata/vasp', 
+              'dpdata/lammps', 
+              'dpdata/md', 
+              'dpdata/deepmd', 
+              'dpdata/qe', 
+              'dpdata/siesta', 
+              'dpdata/gaussian', 
+              'dpdata/cp2k',
+              'dpdata/xyz',
+              'dpdata/pwmat', 
+              'dpdata/amber',
+              'dpdata/fhi_aims'],
     package_data={'dpdata':['*.json']},
     classifiers=[
         "Programming Language :: Python :: 3.6",
diff --git a/tests/amber/02_Heat.mden b/tests/amber/02_Heat.mden
new file mode 100644
index 000000000..0aa7918a8
--- /dev/null
+++ b/tests/amber/02_Heat.mden
@@ -0,0 +1,110 @@
+L0  Nsteps           time(ps)         Etot             EKinetic        
+L1  Temp             T_solute         T_solv           Pres_scal_solu  
+L2  Pres_scal_solv   BoxX             BoxY             BoxZ            
+L3  volume           pres_X           pres_Y           pres_Z          
+L4  Pressure         EKCoM_x          EKCoM_y          EKCoM_z         
+L5  EKComTot         VIRIAL_x         VIRIAL_y         VIRIAL_z        
+L6  VIRIAL_tot       E_pot            E_vdw            E_el            
+L7  E_hbon           E_bon            E_angle          E_dih           
+L8  E_14vdw          E_14el           E_const          E_pol           
+L9  AV_permMoment    AV_indMoment     AV_totMoment     Density          dV/dlambda      
+L0      100  0.2000000000E+00  -.6889864713E+04  0.5501673987E+02
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+L9 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
diff --git a/tests/amber/02_Heat.mdfrc b/tests/amber/02_Heat.mdfrc
new file mode 100644
index 000000000..a2d7a5e92
Binary files /dev/null and b/tests/amber/02_Heat.mdfrc differ
diff --git a/tests/amber/02_Heat.nc b/tests/amber/02_Heat.nc
new file mode 100644
index 000000000..3b19644ca
Binary files /dev/null and b/tests/amber/02_Heat.nc differ
diff --git a/tests/amber/02_Heat.parm7 b/tests/amber/02_Heat.parm7
new file mode 100644
index 000000000..f03748755
--- /dev/null
+++ b/tests/amber/02_Heat.parm7
@@ -0,0 +1,3991 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 02/14/20  18:32:51                  
+%FLAG TITLE                                                                     
+%FORMAT(20a4)                                                                   
+ACE                                                                             
+%FLAG POINTERS                                                                  
+%FORMAT(10I8)                                                                   
+    1912       9    1902       9      25      11      43      24       0       0
+    2619     633       9      11      24      13      21      20      10       1
+       0       0       0       0       0       0       0       1      10       0
+       0
+%FLAG ATOM_NAME                                                                 
+%FORMAT(20a4)                                                                   
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+%FLAG CHARGE                                                                    
+%FORMAT(5E16.8)                                                                 
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+ -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00
+  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01
+  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00
+ -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00
+  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01
+  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00
+ -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00
+  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01
+  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00
+ -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00
+  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01
+  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00
+ -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00
+  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01
+  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00
+ -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00
+  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01
+  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00
+ -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00
+  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01
+  7.59869910E+00  7.59869910E+00
+%FLAG ATOMIC_NUMBER                                                             
+%FORMAT(10I8)                                                                   
+       1       6       1       1       6       8       7       1       6       1
+       6       1       1       1       6       8       7       1       6       1
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
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+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
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+       1       8       1       1       8       1       1       8       1       1
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+       1       1       8       1       1       8       1       1       8       1
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+       1       8       1       1       8       1       1       8       1       1
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+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
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+       1       8       1       1       8       1       1       8       1       1
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+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
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+       8       1       1       8       1       1       8       1       1       8
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+       1       1       8       1       1       8       1       1       8       1
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+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
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+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
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+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
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+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1       8       1       1       8       1       1       8       1
+       1       8       1       1       8       1       1       8       1       1
+       8       1       1       8       1       1       8       1       1       8
+       1       1
+%FLAG MASS                                                                      
+%FORMAT(5E16.8)                                                                 
+  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01
+  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01
+  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
+  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
+  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
+  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
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+%FLAG ATOM_TYPE_INDEX                                                           
+%FORMAT(10I8)                                                                   
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+       8       9       9       8       9       9       8       9       9       8
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+       9       8       9       9       8       9       9       8       9       9
+       8       9       9       8       9       9       8       9       9       8
+       9       9
+%FLAG NUMBER_EXCLUDED_ATOMS                                                     
+%FORMAT(10I8)                                                                   
+       6       7       4       3       7       3      10       4      10       7
+       6       3       2       1       7       3       5       4       3       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
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+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
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+       2       1       1       2       1       1       2       1       1       2
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+       2       1       1       2       1       1       2       1       1       2
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+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
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+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
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+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
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+       2       1       1       2       1       1       2       1       1       2
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+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
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+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
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+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
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+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
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+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
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+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1       2       1       1       2       1       1       2       1
+       1       2       1       1       2       1       1       2       1       1
+       2       1       1       2       1       1       2       1       1       2
+       1       1
+%FLAG NONBONDED_PARM_INDEX                                                      
+%FORMAT(10I8)                                                                   
+       1       2       4       7      11      16      22      29      37       2
+       3       5       8      12      17      23      30      38       4       5
+       6       9      13      18      24      31      39       7       8       9
+      10      14      19      25      32      40      11      12      13      14
+      15      20      26      33      41      16      17      18      19      20
+      21      27      34      42      22      23      24      25      26      27
+      28      35      43      29      30      31      32      33      34      35
+      36      -1      37      38      39      40      41      42      43      -1
+      45
+%FLAG RESIDUE_LABEL                                                             
+%FORMAT(20a4)                                                                   
+ACE ALA NME WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
+%FLAG RESIDUE_POINTER                                                           
+%FORMAT(10I8)                                                                   
+       1       7      17      23      26      29      32      35      38      41
+      44      47      50      53      56      59      62      65      68      71
+      74      77      80      83      86      89      92      95      98     101
+     104     107     110     113     116     119     122     125     128     131
+     134     137     140     143     146     149     152     155     158     161
+     164     167     170     173     176     179     182     185     188     191
+     194     197     200     203     206     209     212     215     218     221
+     224     227     230     233     236     239     242     245     248     251
+     254     257     260     263     266     269     272     275     278     281
+     284     287     290     293     296     299     302     305     308     311
+     314     317     320     323     326     329     332     335     338     341
+     344     347     350     353     356     359     362     365     368     371
+     374     377     380     383     386     389     392     395     398     401
+     404     407     410     413     416     419     422     425     428     431
+     434     437     440     443     446     449     452     455     458     461
+     464     467     470     473     476     479     482     485     488     491
+     494     497     500     503     506     509     512     515     518     521
+     524     527     530     533     536     539     542     545     548     551
+     554     557     560     563     566     569     572     575     578     581
+     584     587     590     593     596     599     602     605     608     611
+     614     617     620     623     626     629     632     635     638     641
+     644     647     650     653     656     659     662     665     668     671
+     674     677     680     683     686     689     692     695     698     701
+     704     707     710     713     716     719     722     725     728     731
+     734     737     740     743     746     749     752     755     758     761
+     764     767     770     773     776     779     782     785     788     791
+     794     797     800     803     806     809     812     815     818     821
+     824     827     830     833     836     839     842     845     848     851
+     854     857     860     863     866     869     872     875     878     881
+     884     887     890     893     896     899     902     905     908     911
+     914     917     920     923     926     929     932     935     938     941
+     944     947     950     953     956     959     962     965     968     971
+     974     977     980     983     986     989     992     995     998    1001
+    1004    1007    1010    1013    1016    1019    1022    1025    1028    1031
+    1034    1037    1040    1043    1046    1049    1052    1055    1058    1061
+    1064    1067    1070    1073    1076    1079    1082    1085    1088    1091
+    1094    1097    1100    1103    1106    1109    1112    1115    1118    1121
+    1124    1127    1130    1133    1136    1139    1142    1145    1148    1151
+    1154    1157    1160    1163    1166    1169    1172    1175    1178    1181
+    1184    1187    1190    1193    1196    1199    1202    1205    1208    1211
+    1214    1217    1220    1223    1226    1229    1232    1235    1238    1241
+    1244    1247    1250    1253    1256    1259    1262    1265    1268    1271
+    1274    1277    1280    1283    1286    1289    1292    1295    1298    1301
+    1304    1307    1310    1313    1316    1319    1322    1325    1328    1331
+    1334    1337    1340    1343    1346    1349    1352    1355    1358    1361
+    1364    1367    1370    1373    1376    1379    1382    1385    1388    1391
+    1394    1397    1400    1403    1406    1409    1412    1415    1418    1421
+    1424    1427    1430    1433    1436    1439    1442    1445    1448    1451
+    1454    1457    1460    1463    1466    1469    1472    1475    1478    1481
+    1484    1487    1490    1493    1496    1499    1502    1505    1508    1511
+    1514    1517    1520    1523    1526    1529    1532    1535    1538    1541
+    1544    1547    1550    1553    1556    1559    1562    1565    1568    1571
+    1574    1577    1580    1583    1586    1589    1592    1595    1598    1601
+    1604    1607    1610    1613    1616    1619    1622    1625    1628    1631
+    1634    1637    1640    1643    1646    1649    1652    1655    1658    1661
+    1664    1667    1670    1673    1676    1679    1682    1685    1688    1691
+    1694    1697    1700    1703    1706    1709    1712    1715    1718    1721
+    1724    1727    1730    1733    1736    1739    1742    1745    1748    1751
+    1754    1757    1760    1763    1766    1769    1772    1775    1778    1781
+    1784    1787    1790    1793    1796    1799    1802    1805    1808    1811
+    1814    1817    1820    1823    1826    1829    1832    1835    1838    1841
+    1844    1847    1850    1853    1856    1859    1862    1865    1868    1871
+    1874    1877    1880    1883    1886    1889    1892    1895    1898    1901
+    1904    1907    1910
+%FLAG BOND_FORCE_CONSTANT                                                       
+%FORMAT(5E16.8)                                                                 
+  5.70000000E+02  4.90000000E+02  3.40000000E+02  3.17000000E+02  3.40000000E+02
+  3.10000000E+02  3.17000000E+02  4.34000000E+02  3.37000000E+02  3.40000000E+02
+  3.37000000E+02  5.53000000E+02  5.53000000E+02
+%FLAG BOND_EQUIL_VALUE                                                          
+%FORMAT(5E16.8)                                                                 
+  1.22900000E+00  1.33500000E+00  1.09000000E+00  1.52200000E+00  1.09000000E+00
+  1.52600000E+00  1.52200000E+00  1.01000000E+00  1.44900000E+00  1.09000000E+00
+  1.44900000E+00  9.57200000E-01  1.51360000E+00
+%FLAG ANGLE_FORCE_CONSTANT                                                      
+%FORMAT(5E16.8)                                                                 
+  8.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01
+  8.00000000E+01  7.00000000E+01  5.00000000E+01  6.30000000E+01  5.00000000E+01
+  5.00000000E+01  5.00000000E+01  8.00000000E+01  7.00000000E+01  5.00000000E+01
+  5.00000000E+01  8.00000000E+01  6.30000000E+01  3.50000000E+01  5.00000000E+01
+  5.00000000E+01
+%FLAG ANGLE_EQUIL_VALUE                                                         
+%FORMAT(5E16.8)                                                                 
+  2.14501057E+00  2.09439600E+00  2.12755727E+00  1.91113635E+00  1.91113635E+00
+  2.10137732E+00  2.03505478E+00  2.12755727E+00  1.93906163E+00  1.91113635E+00
+  1.91113635E+00  1.91113635E+00  2.10137732E+00  2.03505478E+00  2.06018753E+00
+  1.91113635E+00  1.91462701E+00  1.92160833E+00  1.91113635E+00  2.06018753E+00
+  1.91113635E+00
+%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
+%FORMAT(5E16.8)                                                                 
+  2.00000000E+00  2.50000000E+00  0.00000000E+00  1.80000000E+00  8.00000000E-01
+  0.00000000E+00  0.00000000E+00  2.70000000E-01  4.20000000E-01  8.00000000E-01
+  8.00000000E-02  1.55555556E-01  2.00000000E-01  2.00000000E-01  4.00000000E-01
+  4.50000000E-01  1.58000000E+00  5.50000000E-01  1.05000000E+01  1.10000000E+00
+%FLAG DIHEDRAL_PERIODICITY                                                      
+%FORMAT(5E16.8)                                                                 
+  1.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  3.00000000E+00
+  4.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+00
+  3.00000000E+00  3.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00
+  1.00000000E+00  2.00000000E+00  3.00000000E+00  2.00000000E+00  2.00000000E+00
+%FLAG DIHEDRAL_PHASE                                                            
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+%FLAG SCEE_SCALE_FACTOR                                                         
+%FORMAT(5E16.8)                                                                 
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG SCNB_SCALE_FACTOR                                                         
+%FORMAT(5E16.8)                                                                 
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG SOLTY                                                                     
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG LENNARD_JONES_ACOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  7.51607703E+03  9.71708117E+04  1.04308023E+06  8.61541883E+04  9.24822270E+05
+  8.19971662E+05  5.44261042E+04  6.47841731E+05  5.74393458E+05  3.79876399E+05
+  8.96776989E+04  9.95480466E+05  8.82619071E+05  6.06829342E+05  9.44293233E+05
+  1.07193646E+02  2.56678134E+03  2.27577561E+03  1.02595236E+03  2.12601181E+03
+  1.39982777E-01  4.98586848E+03  6.78771368E+04  6.01816484E+04  3.69471530E+04
+  6.20665997E+04  5.94667300E+01  3.25969625E+03  6.91773368E+04  7.85890042E+05
+  6.96790708E+05  4.72934643E+05  7.42364908E+05  1.52094041E+03  4.75728872E+04
+  5.81935564E+05  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG LENNARD_JONES_BCOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  2.17257828E+01  1.26919150E+02  6.75612247E+02  1.12529845E+02  5.99015525E+02
+  5.31102864E+02  1.11805549E+02  6.26720080E+02  5.55666448E+02  5.64885984E+02
+  1.36131731E+02  7.36907417E+02  6.53361429E+02  6.77220874E+02  8.01323529E+02
+  2.59456373E+00  2.06278363E+01  1.82891803E+01  1.53505284E+01  2.09604198E+01
+  9.37598976E-02  1.76949863E+01  1.06076943E+02  9.40505980E+01  9.21192136E+01
+  1.13252061E+02  1.93248820E+00  1.43076527E+01  1.16264660E+02  6.36687196E+02
+  5.64503554E+02  5.81361517E+02  6.90894667E+02  1.72393904E+01  9.64152120E+01
+  5.94825035E+02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG BONDS_INC_HYDROGEN                                                        
+%FORMAT(10I8)                                                                   
+       3       6       3       3       9       3       0       3       3      30
+      33       3      30      36       3      30      39       3      24      27
+       5      18      21       8      54      57      10      54      60      10
+      54      63      10      48      51       8      69      66      12      72
+      66      12      72      69      13      78      75      12      81      75
+      12      81      78      13      87      84      12      90      84      12
+      90      87      13      96      93      12      99      93      12      99
+      96      13     105     102      12     108     102      12     108     105
+      13     114     111      12     117     111      12     117     114      13
+     123     120      12     126     120      12     126     123      13     132
+     129      12     135     129      12     135     132      13     141     138
+      12     144     138      12     144     141      13     150     147      12
+     153     147      12     153     150      13     159     156      12     162
+     156      12     162     159      13     168     165      12     171     165
+      12     171     168      13     177     174      12     180     174      12
+     180     177      13     186     183      12     189     183      12     189
+     186      13     195     192      12     198     192      12     198     195
+      13     204     201      12     207     201      12     207     204      13
+     213     210      12     216     210      12     216     213      13     222
+     219      12     225     219      12     225     222      13     231     228
+      12     234     228      12     234     231      13     240     237      12
+     243     237      12     243     240      13     249     246      12     252
+     246      12     252     249      13     258     255      12     261     255
+      12     261     258      13     267     264      12     270     264      12
+     270     267      13     276     273      12     279     273      12     279
+     276      13     285     282      12     288     282      12     288     285
+      13     294     291      12     297     291      12     297     294      13
+     303     300      12     306     300      12     306     303      13     312
+     309      12     315     309      12     315     312      13     321     318
+      12     324     318      12     324     321      13     330     327      12
+     333     327      12     333     330      13     339     336      12     342
+     336      12     342     339      13     348     345      12     351     345
+      12     351     348      13     357     354      12     360     354      12
+     360     357      13     366     363      12     369     363      12     369
+     366      13     375     372      12     378     372      12     378     375
+      13     384     381      12     387     381      12     387     384      13
+     393     390      12     396     390      12     396     393      13     402
+     399      12     405     399      12     405     402      13     411     408
+      12     414     408      12     414     411      13     420     417      12
+     423     417      12     423     420      13     429     426      12     432
+     426      12     432     429      13     438     435      12     441     435
+      12     441     438      13     447     444      12     450     444      12
+     450     447      13     456     453      12     459     453      12     459
+     456      13     465     462      12     468     462      12     468     465
+      13     474     471      12     477     471      12     477     474      13
+     483     480      12     486     480      12     486     483      13     492
+     489      12     495     489      12     495     492      13     501     498
+      12     504     498      12     504     501      13     510     507      12
+     513     507      12     513     510      13     519     516      12     522
+     516      12     522     519      13     528     525      12     531     525
+      12     531     528      13     537     534      12     540     534      12
+     540     537      13     546     543      12     549     543      12     549
+     546      13     555     552      12     558     552      12     558     555
+      13     564     561      12     567     561      12     567     564      13
+     573     570      12     576     570      12     576     573      13     582
+     579      12     585     579      12     585     582      13     591     588
+      12     594     588      12     594     591      13     600     597      12
+     603     597      12     603     600      13     609     606      12     612
+     606      12     612     609      13     618     615      12     621     615
+      12     621     618      13     627     624      12     630     624      12
+     630     627      13     636     633      12     639     633      12     639
+     636      13     645     642      12     648     642      12     648     645
+      13     654     651      12     657     651      12     657     654      13
+     663     660      12     666     660      12     666     663      13     672
+     669      12     675     669      12     675     672      13     681     678
+      12     684     678      12     684     681      13     690     687      12
+     693     687      12     693     690      13     699     696      12     702
+     696      12     702     699      13     708     705      12     711     705
+      12     711     708      13     717     714      12     720     714      12
+     720     717      13     726     723      12     729     723      12     729
+     726      13     735     732      12     738     732      12     738     735
+      13     744     741      12     747     741      12     747     744      13
+     753     750      12     756     750      12     756     753      13     762
+     759      12     765     759      12     765     762      13     771     768
+      12     774     768      12     774     771      13     780     777      12
+     783     777      12     783     780      13     789     786      12     792
+     786      12     792     789      13     798     795      12     801     795
+      12     801     798      13     807     804      12     810     804      12
+     810     807      13     816     813      12     819     813      12     819
+     816      13     825     822      12     828     822      12     828     825
+      13     834     831      12     837     831      12     837     834      13
+     843     840      12     846     840      12     846     843      13     852
+     849      12     855     849      12     855     852      13     861     858
+      12     864     858      12     864     861      13     870     867      12
+     873     867      12     873     870      13     879     876      12     882
+     876      12     882     879      13     888     885      12     891     885
+      12     891     888      13     897     894      12     900     894      12
+     900     897      13     906     903      12     909     903      12     909
+     906      13     915     912      12     918     912      12     918     915
+      13     924     921      12     927     921      12     927     924      13
+     933     930      12     936     930      12     936     933      13     942
+     939      12     945     939      12     945     942      13     951     948
+      12     954     948      12     954     951      13     960     957      12
+     963     957      12     963     960      13     969     966      12     972
+     966      12     972     969      13     978     975      12     981     975
+      12     981     978      13     987     984      12     990     984      12
+     990     987      13     996     993      12     999     993      12     999
+     996      13    1005    1002      12    1008    1002      12    1008    1005
+      13    1014    1011      12    1017    1011      12    1017    1014      13
+    1023    1020      12    1026    1020      12    1026    1023      13    1032
+    1029      12    1035    1029      12    1035    1032      13    1041    1038
+      12    1044    1038      12    1044    1041      13    1050    1047      12
+    1053    1047      12    1053    1050      13    1059    1056      12    1062
+    1056      12    1062    1059      13    1068    1065      12    1071    1065
+      12    1071    1068      13    1077    1074      12    1080    1074      12
+    1080    1077      13    1086    1083      12    1089    1083      12    1089
+    1086      13    1095    1092      12    1098    1092      12    1098    1095
+      13    1104    1101      12    1107    1101      12    1107    1104      13
+    1113    1110      12    1116    1110      12    1116    1113      13    1122
+    1119      12    1125    1119      12    1125    1122      13    1131    1128
+      12    1134    1128      12    1134    1131      13    1140    1137      12
+    1143    1137      12    1143    1140      13    1149    1146      12    1152
+    1146      12    1152    1149      13    1158    1155      12    1161    1155
+      12    1161    1158      13    1167    1164      12    1170    1164      12
+    1170    1167      13    1176    1173      12    1179    1173      12    1179
+    1176      13    1185    1182      12    1188    1182      12    1188    1185
+      13    1194    1191      12    1197    1191      12    1197    1194      13
+    1203    1200      12    1206    1200      12    1206    1203      13    1212
+    1209      12    1215    1209      12    1215    1212      13    1221    1218
+      12    1224    1218      12    1224    1221      13    1230    1227      12
+    1233    1227      12    1233    1230      13    1239    1236      12    1242
+    1236      12    1242    1239      13    1248    1245      12    1251    1245
+      12    1251    1248      13    1257    1254      12    1260    1254      12
+    1260    1257      13    1266    1263      12    1269    1263      12    1269
+    1266      13    1275    1272      12    1278    1272      12    1278    1275
+      13    1284    1281      12    1287    1281      12    1287    1284      13
+    1293    1290      12    1296    1290      12    1296    1293      13    1302
+    1299      12    1305    1299      12    1305    1302      13    1311    1308
+      12    1314    1308      12    1314    1311      13    1320    1317      12
+    1323    1317      12    1323    1320      13    1329    1326      12    1332
+    1326      12    1332    1329      13    1338    1335      12    1341    1335
+      12    1341    1338      13    1347    1344      12    1350    1344      12
+    1350    1347      13    1356    1353      12    1359    1353      12    1359
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+    5466      12    5472    5469      13    5478    5475      12    5481    5475
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+    5496      13    5505    5502      12    5508    5502      12    5508    5505
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+    5529      12    5535    5529      12    5535    5532      13    5541    5538
+      12    5544    5538      12    5544    5541      13    5550    5547      12
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+    5556      12    5562    5559      13    5568    5565      12    5571    5565
+      12    5571    5568      13    5577    5574      12    5580    5574      12
+    5580    5577      13    5586    5583      12    5589    5583      12    5589
+    5586      13    5595    5592      12    5598    5592      12    5598    5595
+      13    5604    5601      12    5607    5601      12    5607    5604      13
+    5613    5610      12    5616    5610      12    5616    5613      13    5622
+    5619      12    5625    5619      12    5625    5622      13    5631    5628
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+    5643    5637      12    5643    5640      13    5649    5646      12    5652
+    5646      12    5652    5649      13    5658    5655      12    5661    5655
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+      13    5694    5691      12    5697    5691      12    5697    5694      13
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+      12    5724    5718      12    5724    5721      13    5730    5727      12
+    5733    5727      12    5733    5730      13
+%FLAG BONDS_WITHOUT_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
+      12      15       1      12      18       2       3      12       4      42
+      45       1      42      48       2      24      30       6      24      42
+       7      18      24       9      48      54      11
+%FLAG ANGLES_INC_HYDROGEN                                                       
+%FORMAT(10I8)                                                                   
+      12      18      21       2       9       3      12       4       6       3
+       9       5       6       3      12       4       0       3       6       5
+       0       3       9       5       0       3      12       4      42      48
+      51       2      36      30      39       5      33      30      36       5
+      33      30      39       5      27      24      30      10      27      24
+      42      11      24      30      33      12      24      30      36      12
+      24      30      39      12      21      18      24      15      18      24
+      27      16      60      54      63      19      57      54      60      19
+      57      54      63      19      51      48      54      20      48      54
+      57      21      48      54      60      21      48      54      63      21
+%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
+%FORMAT(10I8)                                                                   
+      15      12      18       1      12      18      24       3       3      12
+      15       6       3      12      18       7      45      42      48       1
+      42      48      54       8      30      24      42       9      24      42
+      45      13      24      42      48      14      18      24      30      17
+      18      24      42      18
+%FLAG DIHEDRALS_INC_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
+      15      12      18      21       1      15      12     -18      21       2
+      12      18      24      27       3       9       3      12      15      10
+       9       3     -12      15       3       9       3     -12      15      11
+       9       3      12      18       3       6       3      12      15      10
+       6       3     -12      15       3       6       3     -12      15      11
+       6       3      12      18       3       3      12      18      21       2
+       0       3      12      15      10       0       3     -12      15       3
+       0       3     -12      15      11       0       3      12      18       3
+      45      42      48      51       1      45      42     -48      51       2
+      42      48      54      57       3      42      48      54      60       3
+      42      48      54      63       3      39      30      24      42      12
+      36      30      24      42      12      33      30      24      42      12
+      27      24      30      33      12      27      24      30      36      12
+      27      24      30      39      12      27      24      42      45      10
+      27      24     -42      45       3      27      24     -42      45      11
+      27      24      42      48       3      24      42      48      51       2
+      21      18      24      27       3      21      18      24      30       3
+      21      18      24      42       3      18      24      30      33      12
+      18      24      30      36      12      18      24      30      39      12
+      51      48      54      57       3      51      48      54      60       3
+      51      48      54      63       3      12      24     -18     -21      20
+      42      54     -48     -51      20
+%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
+%FORMAT(10I8)                                                                   
+      15      12      18      24       2      12      18      24      30       1
+      12      18     -24      30       4      12      18     -24      30       5
+      12      18     -24      30       6      12      18      24      42       7
+      12      18     -24      42       8      12      18     -24      42       9
+      12      18     -24      42       6       3      12      18      24       2
+      45      42      48      54       2      30      24      42      45       3
+      30      24      42      48      13      30      24     -42      48      14
+      30      24     -42      48      15      30      24     -42      48       6
+      24      42      48      54       2      18      24      42      45       3
+      18      24      42      48      16      18      24     -42      48      17
+      18      24     -42      48      18      18      24     -42      48       6
+       3      18     -12     -15      19      24      48     -42     -45      19
+%FLAG EXCLUDED_ATOMS_LIST                                                       
+%FORMAT(10I8)                                                                   
+       2       3       4       5       6       7       3       4       5       6
+       7       8       9       4       5       6       7       5       6       7
+       6       7       8       9      10      11      15       7       8       9
+       8       9      10      11      12      13      14      15      16      17
+       9      10      11      15      10      11      12      13      14      15
+      16      17      18      19      11      12      13      14      15      16
+      17      12      13      14      15      16      17      13      14      15
+      14      15      15      16      17      18      19      20      21      22
+      17      18      19      18      19      20      21      22      19      20
+      21      22      20      21      22      21      22      22       0      24
+      25      25       0      27      28      28       0      30      31      31
+       0      33      34      34       0      36      37      37       0      39
+      40      40       0      42      43      43       0      45      46      46
+       0      48      49      49       0      51      52      52       0      54
+      55      55       0      57      58      58       0      60      61      61
+       0      63      64      64       0      66      67      67       0      69
+      70      70       0      72      73      73       0      75      76      76
+       0      78      79      79       0      81      82      82       0      84
+      85      85       0      87      88      88       0      90      91      91
+       0      93      94      94       0      96      97      97       0      99
+     100     100       0     102     103     103       0     105     106     106
+       0     108     109     109       0     111     112     112       0     114
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+       0     123     124     124       0     126     127     127       0     129
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+     160     160       0     162     163     163       0     165     166     166
+       0     168     169     169       0     171     172     172       0     174
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+       0     183     184     184       0     186     187     187       0     189
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+       0     243     244     244       0     246     247     247       0     249
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+       0     258     259     259       0     261     262     262       0     264
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+       0     288     289     289       0     291     292     292       0     294
+     295     295       0     297     298     298       0     300     301     301
+       0     303     304     304       0     306     307     307       0     309
+     310     310       0     312     313     313       0     315     316     316
+       0     318     319     319       0     321     322     322       0     324
+     325     325       0     327     328     328       0     330     331     331
+       0     333     334     334       0     336     337     337       0     339
+     340     340       0     342     343     343       0     345     346     346
+       0     348     349     349       0     351     352     352       0     354
+     355     355       0     357     358     358       0     360     361     361
+       0     363     364     364       0     366     367     367       0     369
+     370     370       0     372     373     373       0     375     376     376
+       0     378     379     379       0     381     382     382       0     384
+     385     385       0     387     388     388       0     390     391     391
+       0     393     394     394       0     396     397     397       0     399
+     400     400       0     402     403     403       0     405     406     406
+       0     408     409     409       0     411     412     412       0     414
+     415     415       0     417     418     418       0     420     421     421
+       0     423     424     424       0     426     427     427       0     429
+     430     430       0     432     433     433       0     435     436     436
+       0     438     439     439       0     441     442     442       0     444
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+       0     453     454     454       0     456     457     457       0     459
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+       0     468     469     469       0     471     472     472       0     474
+     475     475       0     477     478     478       0     480     481     481
+       0     483     484     484       0     486     487     487       0     489
+     490     490       0     492     493     493       0     495     496     496
+       0     498     499     499       0     501     502     502       0     504
+     505     505       0     507     508     508       0     510     511     511
+       0     513     514     514       0     516     517     517       0     519
+     520     520       0     522     523     523       0     525     526     526
+       0     528     529     529       0     531     532     532       0     534
+     535     535       0     537     538     538       0     540     541     541
+       0     543     544     544       0     546     547     547       0     549
+     550     550       0     552     553     553       0     555     556     556
+       0     558     559     559       0     561     562     562       0     564
+     565     565       0     567     568     568       0     570     571     571
+       0     573     574     574       0     576     577     577       0     579
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+%FLAG HBOND_ACOEF                                                               
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00
+%FLAG HBOND_BCOEF                                                               
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00
+%FLAG HBCUT                                                                     
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00
+%FLAG AMBER_ATOM_TYPE                                                           
+%FORMAT(20a4)                                                                   
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+HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  
+HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  
+HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  
+HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  
+HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  
+HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  
+HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  
+HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  
+HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  
+HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  
+HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  
+HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  
+HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  
+HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  
+HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  
+HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  
+HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  
+HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  
+HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  
+HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
+%FLAG TREE_CHAIN_CLASSIFICATION                                                 
+%FORMAT(20a4)                                                                   
+M   M   E   E   M   E   M   E   M   E   3   E   E   E   M   E   M   E   M   E   
+E   E   BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+%FLAG JOIN_ARRAY                                                                
+%FORMAT(10I8)                                                                   
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+%FLAG IROTAT                                                                    
+%FORMAT(10I8)                                                                   
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+       0       0
+%FLAG SOLVENT_POINTERS                                                          
+%FORMAT(3I8)                                                                    
+       3     631       2
+%FLAG ATOMS_PER_MOLECULE                                                        
+%FORMAT(10I8)                                                                   
+      22       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
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+       3       3       3       3       3       3       3       3       3       3
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+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
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+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
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+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
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+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
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+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3       3       3       3       3       3       3       3       3       3
+       3
+%FLAG BOX_DIMENSIONS                                                            
+%FORMAT(5E16.8)                                                                 
+  9.00000000E+01  3.13978560E+01  3.41000450E+01  2.92729660E+01
+%FLAG RADIUS_SET                                                                
+%FORMAT(1a80)                                                                   
+modified Bondi radii (mbondi)                                                   
+%FLAG RADII                                                                     
+%FORMAT(5E16.8)                                                                 
+  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
+  1.50000000E+00  1.55000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
+  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
+  1.50000000E+00  1.55000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
+  1.30000000E+00  1.30000000E+00  1.50000000E+00  8.00000000E-01  8.00000000E-01
+  1.50000000E+00  8.00000000E-01  8.00000000E-01  1.50000000E+00  8.00000000E-01
+  8.00000000E-01  1.50000000E+00  8.00000000E-01  8.00000000E-01  1.50000000E+00
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+%FORMAT(5E16.8)                                                                 
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+%FLAG IPOL                                                                      
+%FORMAT(1I8)                                                                    
+       0
diff --git a/tests/fhi_aims/out_md b/tests/fhi_aims/out_md
new file mode 100755
index 000000000..4b74d762d
--- /dev/null
+++ b/tests/fhi_aims/out_md
@@ -0,0 +1,1178 @@
+  MPI-parallelism will be employed.
+------------------------------------------------------------
+          Invoking FHI-aims ...
+          Version 180126
+          Git rev. (modified): d7d017b8 DFPT_dielectric28 : DM1 lapack version op[...]
+          Compiled on 2019/08/29 at 10:52:33 on host LAPTOP-4PD2SAF5.
+
+          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     :  20191030, Time     :  175711.922
+  Time zero on CPU 1             :   0.484375000000000E+00  s.
+  Internal wall clock time zero  :           341690231.922  s.
+
+  FHI-aims created a unique identifier for this run for later identification
+  aims_uuid : 4ADB50A7-24D4-4781-A5F9-AF7F4EA361B2
+
+  Using        1 parallel tasks.
+  Task        0 on host LAPTOP-4PD2SAF5 reporting.
+
+  Performing system and environment tests:
+  *** Environment variable OMP_NUM_THREADS is not set
+  *** For performance reasons you might want to set it to 1
+  | Stacksize not measured: no C compiler
+  | 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 .
+  -----------------------------------------------------------------------
+  
+  #
+  #  Physical model
+  #
+    xc                 pw-lda
+    spin               none
+    relativistic       atomic_zora scalar
+    charge             0
+  #
+  #  SCF convergence
+  #
+    occupation_type    gaussian 0.01
+    mixer              pulay
+      n_max_pulay        10
+      charge_mix_param   0.5
+    sc_accuracy_rho    1E-6
+    sc_accuracy_eev    1E-6
+    sc_accuracy_etot   1E-8
+    sc_accuracy_forces 1E-6
+    sc_iter_limit      800
+  #
+  #  Relaxation
+  #
+  #  relax_geometry   bfgs 1.e-5
+  #  restart_relaxations .true.
+  #  relax_unit_cell  fixed_angles
+  #  stress_for_relaxation analytical
+  #
+  #  For periodic boundary conditions
+  #
+  k_grid 8 8 8
+  #  k_offset 0.5 0.5 0.5
+  
+  #phonon supercell 1 1 1
+  #phonon displacement 0.01
+  #phonon frequency_units cm^-1
+  #phonon hessian phono-perl TDI
+  
+  MD_run 0.01 NVE
+  MD_time_step  0.001
+  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
+  # Volker Blum, Fritz Haber Institute Berlin, 2009
+  #
+  #  Suggested "tight" defaults for B atom (to be pasted into control.in file)
+  #
+  ################################################################################
+    species        B
+  #     global species definitions
+      nucleus             5
+      mass                10.811
+  #
+      l_hartree           6
+  #
+      cut_pot             4.0  2.0  1.0
+      basis_dep_cutoff    1e-4
+  #
+      radial_base         32 7.0
+      radial_multiplier   2
+      angular_grids       specified
+        division   0.3742  110
+        division   0.5197  194
+        division   0.5753  302
+        division   0.7664  434
+  #      division   0.8392  770
+  #      division   1.6522  974
+  #      outer_grid   974
+        outer_grid  434
+  ################################################################################
+  #
+  #  Definition of "minimal" basis
+  #
+  ################################################################################
+  #     valence basis states
+      valence      2  s   2.
+      valence      2  p   1.
+  #     ion occupancy
+      ion_occ      2  s   1.
+  ################################################################################
+  #
+  #  Suggested additional basis functions. For production calculations,
+  #  uncomment them one after another (the most important basis functions are
+  #  listed first).
+  #
+  #  Constructed for dimers: 1.25 A, 1.625 A, 2.5 A, 3.5 A
+  #
+  ################################################################################
+  #  "First tier" - improvements: -710.52 meV to -92.39 meV
+  #     hydro 2 p 1.4
+  #     hydro 3 d 4.8
+  #     hydro 2 s 4
+  #  "Second tier" - improvements: -33.88 meV to -2.20 meV
+  #     hydro 4 f 7.8
+  #     hydro 3 p 4.2
+  #     hydro 3 s 3.3
+  #     hydro 5 g 11.2
+  #     hydro 3 d 5.4
+  #  "Third tier" - improvements: -1.28 meV to -0.36 meV
+  #     hydro 2 p 4.7
+  #     hydro 2 s 8.4
+  #     hydro 4 d 5.8
+  #  "Fourth tier" - improvements: -0.25 meV to -0.12 meV
+  #     hydro 3 p 2.2
+  #     hydro 3 s 3
+  #     hydro 4 f 9.8
+  #     hydro 5 g 12.8
+  #     hydro 4 d 10
+  #  Further functions
+  #     hydro 4 f 14
+  #     hydro 3 p 12.4
+  ################################################################################
+  #
+  #  FHI-aims code project
+  # Volker Blum, Fritz Haber Institute Berlin, 2009
+  #
+  #  Suggested "tight" defaults for N atom (to be pasted into control.in file)
+  #
+  ################################################################################
+    species        N
+  #     global species definitions
+      nucleus             7
+      mass                14.0067
+  #
+      l_hartree           6
+  #
+      cut_pot             4.0  2.0  1.0
+      basis_dep_cutoff    1e-4
+  #
+      radial_base         35 7.0
+      radial_multiplier   2
+      angular_grids       specified
+        division   0.1841   50
+        division   0.3514  110
+        division   0.5126  194
+        division   0.6292  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  434
+  ################################################################################
+  #
+  #  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 .
+  -----------------------------------------------------------------------
+  
+  lattice_vector 0.0     1.79160     1.79160
+  lattice_vector    1.79160   0.0    1.79160
+  lattice_vector    1.79160      1.79160  0.0
+  atom 0.0 0.0 0.0 B
+  atom    0.89580    0.89580    0.89580  N
+  atom    0.40    0.40    0.40  N
+  
+  
+  -----------------------------------------------------------------------
+  Completed first pass over input file geometry.in .
+  -----------------------------------------------------------------------
+  
+
+  Basic array size parameters:
+  | Number of species                 :        2
+  | Number of atoms                   :        3
+  | Number of lattice vectors         :        3
+  | Max. basis fn. angular momentum   :        1
+  | Max. atomic/ionic basis occupied n:        2
+  | Max. number of basis fn. types    :        1
+  | Max. radial fns per species/type  :        3
+  | Max. logarithmic grid size        :     1290
+  | Max. radial integration grid size :       71
+  | Max. angular integration grid size:      434
+  | Max. angular grid division number :        8
+  | Radial grid for Hartree potential :     1290
+  | Number of spin channels           :        1
+
+------------------------------------------------------------
+          Reading file control.in.
+------------------------------------------------------------
+  XC: Using Perdew-Wang parametrisation of Ceperley-Alder LDA.
+  Spin treatment: No spin polarisation.
+  Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA.
+  Charge =   0.000000E+00: Neutral system requested explicitly.
+  Occupation type: Gaussian broadening, width =   0.100000E-01 eV.
+  Using pulay charge density mixing.
+  Pulay mixing - number of memorized iterations:   10
+  Charge density mixing - mixing parameter:     0.5000
+  Convergence accuracy of self-consistent charge density:  0.1000E-05
+  Convergence accuracy of sum of eigenvalues:  0.1000E-05
+  Convergence accuracy of total energy:  0.1000E-07
+  Convergence accuracy of forces:  0.1000E-05
+  Maximum number of s.-c. iterations  :   800
+  Found k-point grid:         8         8         8
+  Running Born-Oppenheimer molecular dynamics in NVE ensemble.
+   | simulation time =       0.010000 ps
+  Molecular dynamics time step =       0.001000 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 B                   .
+  | Found nuclear charge :   5.0000
+  | Found atomic mass :    10.8110000000000      amu
+  | Found l_max for Hartree potential  :   6
+  | Found cutoff potl. onset [A], width [A], scale factor :    4.00000    2.00000    1.00000
+  | Threshold for basis-dependent cutoff potential is   0.100000E-03
+  | Found data for basic radial integration grid :    32 points, outermost radius =    7.000 A
+  | Found multiplier for basic radial grid :   2
+  | 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   1.000
+  | No ionic wave fns used. Skipping ion_occ.
+  Species B                   : Missing cutoff potential type.
+  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
+  Species B : No 'logarithmic' tag. Using default grid for free atom:
+  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
+  Species B : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
+  Using default value basis_acc =  0.1000000E-03.
+  Species B                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
+  Species B                   : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA.
+  Species B                   : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain    65 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  :   6
+  | Found cutoff potl. onset [A], width [A], scale factor :    4.00000    2.00000    1.00000
+  | Threshold for basis-dependent cutoff potential is   0.100000E-03
+  | Found data for basic radial integration grid :    35 points, outermost radius =    7.000 A
+  | Found multiplier for basic radial grid :   2
+  | Found angular grid specification: user-specified.
+  | Specified grid contains     6 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.
+  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. : 0.40000000E+01 AA.
+  Species N                   : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain    71 grid points.
+ 
+  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        40 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'.
+  Defaulting to serial version, 'lapack_fast'.
+  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_smoother').
+  | 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-05
+  | sc_accuracy_eev  =   0.100000E-05
+  | sc_accuracy_etot =   0.100000E-07
+  No special mixing parameter while Kerker preconditioner is on.
+  Using default: charge_mix_param =     0.5000.
+  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        3 atoms,  and a total of         19.000 electrons.
+
+  Input geometry:
+  | Unit cell:
+  |        0.00000000        1.79160000        1.79160000
+  |        1.79160000        0.00000000        1.79160000
+  |        1.79160000        1.79160000        0.00000000
+  | Atomic structure:
+  |       Atom                x [A]            y [A]            z [A]
+  |    1: Species B             0.00000000        0.00000000        0.00000000
+  |    2: Species N             0.89580000        0.89580000        0.89580000
+  |    3: Species N             0.40000000        0.40000000        0.40000000
+
+  Lattice parameters for 3D lattice (in Angstroms) :     2.533705    2.533705    2.533705
+  Angle(s) between unit vectors (in degrees)      :    60.000000   60.000000   60.000000
+
+  |
+
+  | The smallest distance between any two atoms is         0.69282032 AA.
+  |
+  | The first atom of this pair is atom number                      1 .
+  | The second atom of this pair is atom number                     3 .
+  | Wigner-Seitz cell of the first atom image           0     0     0 .
+  | (The Wigner-Seitz cell of the second atom is 0 0 0  by definition.)
+
+  Quantities derived from the lattice vectors:
+  | Reciprocal lattice vector 1: -1.753512  1.753512  1.753512
+  | Reciprocal lattice vector 2:  1.753512 -1.753512  1.753512
+  | Reciprocal lattice vector 3:  1.753512  1.753512 -1.753512
+  | Unit cell volume                               :   0.115015E+02  A^3
+
+  Range separation radius for Ewald summation (hartree_convergence_parameter):      2.50000000 bohr.
+
+  Number of empty states per atom not set in control.in - providing a guess from actual geometry.
+  | Total number of empty states used during s.c.f. cycle:        9
+  If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value.
+
+  Structure-dependent array size parameters: 
+  | Maximum number of distinct radial functions  :        6
+  | Maximum number of basis functions            :       15
+  | Number of Kohn-Sham states (occupied + empty):       19
+------------------------------------------------------------
+  Could not find MD restart file: aims_MD_restart.dat
+  Returning to default initialization.
+
+------------------------------------------------------------
+          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: B
+
+  List of occupied orbitals and eigenvalues:
+    n    l              occ      energy [Ha]    energy [eV]
+    1    0           2.0000        -6.565394      -178.6535
+    2    0           2.0000        -0.343489        -9.3468
+    2    1           1.0000        -0.134946        -3.6721
+
+
+  Species: N
+
+  List of occupied orbitals and eigenvalues:
+    n    l              occ      energy [Ha]    energy [eV]
+    1    0           2.0000       -14.026879      -381.6908
+    2    0           2.0000        -0.676812       -18.4170
+    2    1           3.0000        -0.265874        -7.2348
+
+  Creating fixed part of basis set: Ionic, confined, hydrogenic.
+
+  Adding cutoff potential to free-atom effective potential.
+  Creating atomic-like basis functions for current effective potential.
+
+  Species B                   :
+
+  List of atomic basis orbitals and eigenvalues:
+    n    l      energy [Ha]    energy [eV]    outer radius [A]
+    1    0        -6.565394      -178.6535       2.378746
+    2    0        -0.343489        -9.3468       5.330380
+    2    1        -0.134946        -3.6721       5.395944
+
+
+  Species N                   :
+
+  List of atomic basis orbitals and eigenvalues:
+    n    l      energy [Ha]    energy [eV]    outer radius [A]
+    1    0       -14.026879      -381.6908       1.637919
+    2    0        -0.676812       -18.4170       5.168461
+    2    1        -0.265874        -7.2348       5.361532
+
+  Assembling full basis from fixed parts.
+  | Species B :   atomic orbital   1 s accepted.
+  | Species B :   atomic orbital   2 s accepted.
+  | Species B :   atomic orbital   2 p accepted.
+  | Species N :   atomic orbital   1 s accepted.
+  | Species N :   atomic orbital   2 s accepted.
+  | Species N :   atomic orbital   2 p accepted.
+  Reducing total number of  Kohn-Sham states to       15.
+ 
+  Basis size parameters after reduction:
+  | Total number of radial functions:        6
+  | Total number of basis functions :       15
+ 
+  Per-task memory consumption for arrays in subroutine allocate_ext:
+  |           1.982220MB.
+  Testing on-site integration grid accuracy.
+  |  Species  Function  <phi|h_atom|phi> (log., in eV)  <phi|h_atom|phi> (rad., in eV)
+           1        1               -178.6534677853               -178.6534669489
+           1        2                 -9.3469543869                 -9.3469349339
+           1        3                 -3.6740717178                 -3.6737809021
+           2        4               -381.6907988396               -381.6907961121
+           2        5                -18.4170028101                -18.4170027784
+           2        6                 -7.2348965848                 -7.2348939532
+
+  Preparing densities etc. for the partition functions (integrals / Hartree potential).
+
+  Preparations completed.
+  max(cpu_time)          :      0.469 s.
+  Wall clock time (cpu1) :      0.478 s.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency loop: Initialization.
+
+          Date     :  20191030, Time     :  175712.568
+------------------------------------------------------------
+
+  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:      512 to      260
+  | Number of k-points                             :       260
+  The eigenvectors in the calculations are COMPLEX.
+  | K-points in task   0:       260
+  | Number of basis functions in the Hamiltonian integrals :      1933
+  | Number of basis functions in a single unit cell        :        15
+  | Number of centers in hartree potential         :      2661
+  | Number of centers in hartree multipole         :      2466
+  | Number of centers in electron density summation:      1745
+  | Number of centers in basis integrals           :      1908
+  | Number of centers in integrals                 :       555
+  | Number of centers in hamiltonian               :      1748
+  | Consuming       2583 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :        3375
+  | Number of super-cells (after PM_index) [n_cells]             :         636
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         636
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :       45718
+  Initialize wf_extra
+  Partitioning the integration grid into batches with parallel hashing+maxmin method.
+  | Number of batches:     1024
+  | Maximal batch size:      60
+  | Minimal batch size:      55
+  | Average batch size:      57.146
+  | Standard deviation of batch sizes:       1.458
+
+  Integration load balanced across     1 MPI tasks.
+  Work distribution over tasks is as follows:
+  Task     0 has      58518 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 =              6.000000000000000 AA, multipole_radius_free =              6.023523403561800 AA.
+  | Species        1: outer_partition_radius set to              6.023523403561800 AA .
+  | Species        2: Confinement radius =              6.000000000000000 AA, multipole_radius_free =              6.058726835495003 AA.
+  | Species        2: outer_partition_radius set to              6.058726835495003 AA .
+  | Original list of interatomic distances with        1908 x       1908 entries is created.
+  | Net number of integration points:    58518
+  | of which are non-zero points    :    36091
+  | Numerical average free-atom electrostatic potential    :    -31.19347431 eV
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :      19.0000000000
+  | Integrated number of electrons on 3D grid     :      19.0066848394
+  | Charge integration error                      :       0.0066848394
+  | Normalization factor for density and gradient :       0.9996482901
+  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
+  | Maximal number of non-zero basis functions:      870 in task     0
+  Allocating        0.936 MB for KS_eigenvector_complex
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       22.276 s, elapsed       22.276 s
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work       15.669 s, elapsed       15.669 s
+  Decreasing sparse matrix size:
+   Tolerance:  9.999999824516700E-014
+   Hamiltonian matrix
+  | Array has    39473 nonzero elements out of    45718 elements
+  | Sparsity factor is 0.137
+   Overlap matrix
+  | Array has    36865 nonzero elements out of    45718 elements
+  | Sparsity factor is 0.194
+  New size of hamiltonian matrix:       39474
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):   -12.90328740eV
+  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         -15.032418         -409.05290
+      2       2.00000         -14.450571         -393.22005
+      3       2.00000          -7.267438         -197.75705
+      4       2.00000          -1.730448          -47.08788
+      5       2.00000          -1.211722          -32.97263
+      6       2.00000          -1.084658          -29.51505
+      7       2.00000          -1.084658          -29.51505
+      8       2.00000          -0.880067          -23.94783
+      9       2.00000          -0.676041          -18.39602
+     10       2.00000          -0.676041          -18.39602
+     11       0.00000          -0.180499           -4.91162
+     12       0.00000           0.291777            7.93967
+     13       0.00000           0.291777            7.93967
+     14       0.00000           0.858725           23.36709
+     15       0.00000           1.280893           34.85488
+
+  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    -12.91012810 eV (relative to internal zero)
+  | Occupation number:      1.66666667
+  | K-point:     157 at    0.375000    0.500000    0.375000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at   -12.81056908 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     219 at    0.625000    0.375000    0.375000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      0.09955903 eV between HOMO at k-point 157 and LUMO at k-point 219
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      1.36985274 eV for k_point 207 at    0.625000    0.375000    0.375000 (in units of recip. lattice)
+  However, this system has fractional occupation numbers. Since we use a finite k-point grid,
+  this material is metallic within the approximate finite broadening function (occupation_type)
+  applied to determine the occupation numbers.
+  Calculating total energy contributions from superposition of free atom densities.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -87.47858604 Ha       -2380.41344014 eV
+  | XC energy correction          :         -17.66904993 Ha        -480.79931149 eV
+  | XC potential correction       :          23.27195999 Ha         633.26225147 eV
+  | Free-atom electrostatic energy:         -48.83626328 Ha       -1328.90233778 eV
+  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
+  | Entropy correction            :          -0.00000076 Ha          -0.00002070 eV
+  | ---------------------------
+  | Total energy                  :        -130.71193926 Ha       -3556.85283794 eV
+  | Total energy, T -> 0          :        -130.71194002 Ha       -3556.85285864 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :        -130.71194078 Ha       -3556.85287934 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :         137.17974010 Ha        3732.85065353 eV
+  | Electrostatic energy          :        -250.22262943 Ha       -6808.90417997 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
+  | Sum of eigenvalues per atom                           :        -793.47114671 eV
+  | Total energy (T->0) per atom                          :       -1185.61761955 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1185.61762645 eV
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:            3
+
+  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. initialization               :      175.031 s         175.564 s
+  | Boundary condition initialization          :        0.938 s           0.951 s
+  | Integration                                :       37.797 s          37.950 s
+  | Solution of K.-S. eqns.                    :        0.234 s           0.268 s
+  | Grid partitioning                          :        0.922 s           0.930 s
+  | Preloading free-atom quantities on grid    :        0.016 s           0.021 s
+  | Free-atom superposition energy             :        8.172 s           8.186 s
+  | Total energy evaluation                    :        0.016 s           0.003 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           1.726 MB
+  | Peak value for overall tracked memory usage on task 0     :           9.159 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           6.055 MB  when allocating hamiltonian_shell
+  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 :  0.68E-02 |  0.56E+00 |   0.54E+02 |  0.51E+01 |             . |       66.172 s |       66.274 s
+  SCF    2 :  0.70E-02
+  Checking to see if s.c.f. parameters should be adjusted.
+ |  0.23E+00 |   0.41E+02 |  0.13E+01 |             . |       66.281 s |       66.361 s
+  SCF    3 :  0.71E-02 |  0.57E-01 |   0.83E+01 |  0.69E-01 |             . |       65.562 s |       65.732 s
+  SCF    4 :  0.70E-02 |  0.12E-01 |   0.21E+01 |  0.15E-02 |             . |       60.797 s |       60.851 s
+  SCF    5 :  0.70E-02 |  0.75E-02 |  -0.30E+00 |  0.67E-03 |             . |       60.250 s |       60.338 s
+  SCF    6 :  0.69E-02 |  0.13E-02 |   0.44E-01 | -0.26E-04 |             . |       63.562 s |       63.623 s
+  SCF    7 :  0.68E-02 |  0.15E-03 |   0.77E-03 | -0.27E-05 |             . |       64.500 s |       64.475 s
+  SCF    8 :  0.67E-02 |  0.49E-04 |  -0.13E-03 | -0.77E-07 |             . |       59.453 s |       59.579 s
+  SCF    9 :  0.67E-02 |  0.43E-05 |   0.85E-04 | -0.13E-06 |             . |       61.719 s |       61.757 s
+  SCF   10 :  0.67E-02 |  0.30E-05 |  -0.44E-04 | -0.67E-07 |             . |       62.469 s |       62.512 s
+  SCF   11 :  0.67E-02 |  0.12E-06 |   0.33E-05 | -0.72E-08 |             . |       64.266 s |       64.438 s
+  SCF   12 :  0.67E-02 |  0.15E-07 |   0.22E-06 | -0.67E-09 |             . |       75.844 s |       76.570 s
+  SCF   13 :  0.67E-02 |  0.11E-08 |   0.42E-08 | -0.10E-10 |      0.27E+03 |      159.656 s |      160.456 s
+  SCF   14 :  0.67E-02 |  0.38E-09 |  -0.76E-09 |  0.12E-10 |      0.50E-07 |      352.688 s |      353.286 s
+
+  Total energy components:
+  | Sum of eigenvalues            :         -83.62436602 Ha       -2275.53477725 eV
+  | XC energy correction          :         -18.12759621 Ha        -493.27699040 eV
+  | XC potential correction       :          23.87862983 Ha         649.77057752 eV
+  | Free-atom electrostatic energy:         -48.83626328 Ha       -1328.90233778 eV
+  | Hartree energy correction     :          -3.76532076 Ha        -102.45959101 eV
+  | Entropy correction            :          -0.00000392 Ha          -0.00010658 eV
+  | ---------------------------
+  | Total energy                  :        -130.47491644 Ha       -3550.40311892 eV
+  | Total energy, T -> 0          :        -130.47492036 Ha       -3550.40322550 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :        -130.47492428 Ha       -3550.40333208 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :         141.77906681 Ha        3858.00470101 eV
+  | Electrostatic energy          :        -254.12638705 Ha       -6915.13082953 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.01680926 Ha          -0.45740311 eV
+  | Sum of eigenvalues per atom                           :        -758.51159242 eV
+  | Total energy (T->0) per atom                          :       -1183.46774183 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1183.46777736 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     -9.51301047 eV (relative to internal zero)
+  | Occupation number:      1.17471038
+  | K-point:     184 at    0.500000    0.125000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -9.43282409 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:      64 at    0.125000    0.500000    0.875000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      0.08018638 eV between HOMO at k-point 184 and LUMO at k-point 64
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      1.52558345 eV for k_point 207 at    0.125000    0.500000    0.875000 (in units of recip. lattice)
+  However, this system has fractional occupation numbers. Since we use a finite k-point grid,
+  this material is metallic within the approximate finite broadening function (occupation_type)
+  applied to determine the occupation numbers.
+
+  Self-consistency cycle converged.
+
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :   0.203844E-02  0.203507E-02  0.203506E-02 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :   0.228360E-13 -0.114180E-13 -0.228360E-13 eV/A
+
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.355040311891987E+04 eV
+  | Total energy corrected        :         -0.355040322550062E+04 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -0.355040333208137E+04 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |   1         -0.167475636711612E+03         -0.167475668675202E+03         -0.167475668675069E+03
+  |   2          0.690718084177627E+02          0.690718311743235E+02          0.690718311763371E+02
+  |   3          0.984038282938491E+02          0.984038375008783E+02          0.984038374987316E+02
+
+  Save eigenvectors for extrapolation
+  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this force evaluation             :     1458.453 s        1462.038 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 :   0.228360E-13 -0.114180E-13 -0.228360E-13 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :   0.000000E+00  0.114180E-13  0.228360E-13 eV/A
+  | Initial seed for random number generator from system time:                   182134
+  Initializing velocities for molecular dynamics using Maxwell-Boltzmann distribution
+
+------------------------------------------------------------
+  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    :          -0.355040333208137E+04 eV
+  | Temperature (nuclei)      :           0.300000000000000E+03 K
+  | Nuclear kinetic energy    :           0.116334130674625E+00 eV
+  | Total energy (el.+nuc.)   :          -0.355028699795069E+04 eV
+------------------------------------------------------------
+  Atomic structure (and velocities) as used in the preceding time step:
+                      x [A]             y [A]             z [A]       Atom
+   atom               3.58320000        3.58320000        3.58320000  B
+     velocity          -6.24267483         -2.44688549          4.72721690
+   atom               0.89580000        0.89580000        0.89580000  N
+     velocity           2.14068370          7.32410581         -3.65858527
+   atom               0.40000000        0.40000000        0.40000000  N
+     velocity           2.67769304         -5.43548972          0.00990700
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency loop: Re-initialization.
+
+  Date     :  20191030, Time     :  182134.613
+------------------------------------------------------------
+  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:      512 to      260
+  | Number of k-points                             :       260
+  The eigenvectors in the calculations are COMPLEX.
+  | K-points in task   0:       260
+  | Number of basis functions in the Hamiltonian integrals :      1924
+  | Number of basis functions in a single unit cell        :        15
+  | Number of centers in hartree potential         :      2671
+  | Number of centers in hartree multipole         :      2505
+  | Number of centers in electron density summation:      1748
+  | Number of centers in basis integrals           :      1943
+  | Number of centers in integrals                 :       555
+  | Number of centers in hamiltonian               :      1751
+  | Consuming       2583 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :        3375
+  | Number of super-cells (after PM_index) [n_cells]             :         636
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         636
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :       45461
+  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              6.023523403561800 AA .
+  | Species        2: outer_partition_radius set to              6.058726835495003 AA .
+  | Net number of integration points:    58518
+  | of which are non-zero points    :    36044
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :      19.0000000000
+  | Integrated number of electrons on 3D grid     :      19.0059825813
+  | Charge integration error                      :       0.0059825813
+  | Normalization factor for density and gradient :       0.9996852264
+  Calculating total energy contributions from superposition of free atom densities.
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:            3
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work       13.574 s, elapsed       13.574 s
+  Orthonormalizing eigenvectors
+
+  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. reinitialization             :      136.031 s         136.512 s
+  | Boundary condition initialization          :        0.828 s           0.825 s
+  | Integration                                :       13.578 s          13.576 s
+  | Grid partitioning                          :        0.938 s           0.939 s
+  | Preloading free-atom quantities on grid    :      112.672 s         112.903 s
+  | Free-atom superposition energy             :        7.953 s           8.187 s
+  | K.-S. eigenvector reorthonormalization     :        0.062 s           0.078 s
+------------------------------------------------------------
+Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
+  SCF    1 :  0.60E-02 |  0.35E+00 |  -0.22E+04 | -0.36E+04 |             . |       55.000 s |       55.033 s
+  SCF    2 :  0.61E-02 |  0.13E+00 |   0.23E+01 |  0.21E+00 |             . |       55.078 s |       55.085 s
+  SCF    3 :  0.60E-02 |  0.34E-01 |   0.41E+00 |  0.10E-01 |             . |       54.750 s |       54.736 s
+  SCF    4 :  0.59E-02 |  0.12E-01 |  -0.67E-02 |  0.13E-02 |             . |       56.750 s |       56.797 s
+  SCF    5 :  0.59E-02 |  0.13E-02 |  -0.23E-01 |  0.30E-04 |             . |       66.188 s |       66.579 s
+  SCF    6 :  0.59E-02 |  0.22E-03 |  -0.18E-01 |  0.91E-05 |             . |       55.953 s |       55.961 s
+  SCF    7 :  0.59E-02 |  0.83E-04 |  -0.15E-01 |  0.38E-05 |             . |       58.938 s |       59.022 s
+  SCF    8 :  0.60E-02 |  0.16E-04 |  -0.20E-02 |  0.10E-05 |             . |       57.047 s |       57.066 s
+  SCF    9 :  0.60E-02 |  0.22E-05 |   0.19E-04 |  0.17E-06 |             . |       61.109 s |       61.133 s
+  SCF   10 :  0.60E-02 |  0.53E-06 |  -0.20E-04 |  0.52E-07 |             . |       55.250 s |       55.259 s
+  SCF   11 :  0.60E-02 |  0.55E-07 |   0.22E-05 | -0.93E-10 |             . |       60.000 s |       60.164 s
+  SCF   12 :  0.60E-02 |  0.42E-08 |   0.35E-07 | -0.65E-10 |             . |       65.875 s |       66.199 s
+  SCF   13 :  0.60E-02 |  0.32E-09 |   0.75E-08 | -0.10E-10 |      0.14E+03 |      166.297 s |      168.377 s
+  SCF   14 :  0.60E-02 |  0.39E-10 |   0.11E-08 | -0.62E-11 |      0.32E-08 |      373.703 s |      376.035 s
+
+  Total energy components:
+  | Sum of eigenvalues            :         -82.17163626 Ha       -2236.00398928 eV
+  | XC energy correction          :         -17.99841996 Ha        -489.76192600 eV
+  | XC potential correction       :          23.70744912 Ha         645.11251360 eV
+  | Free-atom electrostatic energy:         -51.82905002 Ha       -1410.34020826 eV
+  | Hartree energy correction     :          -3.31762726 Ha         -90.27723092 eV
+  | Entropy correction            :          -0.00000062 Ha          -0.00001676 eV
+  | ---------------------------
+  | Total energy                  :        -131.60928437 Ha       -3581.27084086 eV
+  | Total energy, T -> 0          :        -131.60928499 Ha       -3581.27085762 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :        -131.60928561 Ha       -3581.27087439 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :         140.14238412 Ha        3813.46829897 eV
+  | Electrostatic energy          :        -253.75324853 Ha       -6904.97721384 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.01959183 Ha          -0.53312079 eV
+  | Sum of eigenvalues per atom                           :        -745.33466309 eV
+  | Total energy (T->0) per atom                          :       -1193.75695254 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1193.75695813 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     -6.16094033 eV (relative to internal zero)
+  | Occupation number:      1.18235243
+  | K-point:     257 at    0.875000    0.750000    0.375000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -6.14202143 eV (relative to internal zero)
+  | Occupation number:      0.01448661
+  | K-point:     243 at    0.750000    0.875000    0.375000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      0.01891890 eV between HOMO at k-point 257 and LUMO at k-point 243
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      1.50232867 eV for k_point 151 at    0.750000    0.875000    0.375000 (in units of recip. lattice)
+  However, this system has fractional occupation numbers. Since we use a finite k-point grid,
+  this material is metallic within the approximate finite broadening function (occupation_type)
+  applied to determine the occupation numbers.
+
+  Self-consistency cycle converged.
+
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  -0.215766E-02  0.322914E-02  0.199991E-02 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.856349E-14 -0.856349E-14  0.856349E-14 eV/A
+
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.358127084086411E+04 eV
+  | Total energy corrected        :         -0.358127085762465E+04 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -0.358127087438519E+04 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |   1         -0.490556161419930E+02         -0.479946297477436E+02         -0.472840136398612E+02
+  |   2          0.707456227254648E+02          0.725207836017670E+02          0.698534043040063E+02
+  |   3         -0.216900065834719E+02         -0.245261538540233E+02         -0.225693906641451E+02
+
+  Save eigenvectors for extrapolation
+  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this force evaluation             :     1378.172 s        1384.156 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 :  -0.856349E-14 -0.856349E-14  0.856349E-14 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :   0.000000E+00 -0.856349E-14  0.000000E+00 eV/A
+------------------------------------------------------------
+  Advancing structure using Born-Oppenheimer Molecular Dynamics:
+  Complete information for previous time-step:
+  | Time step number          :        1
+  | Simulation time           :           0.100000000000000E-02 ps
+  | Electronic free energy    :          -0.358127087438519E+04 eV
+  | Temperature (nuclei)      :           0.592168958041003E+05 K
+  | Nuclear kinetic energy    :           0.229631536487329E+02 eV
+  | Total energy (el.+nuc.)   :          -0.355830772073645E+04 eV
+------------------------------------------------------------
+  Atomic structure (and velocities) as used in the preceding time step:
+                      x [A]             y [A]             z [A]       Atom
+   atom               3.50222351        3.50601928        3.51319338  B
+     velocity        -102.86692128        -98.59769486        -91.10648931
+   atom               0.92173079        0.92691422        0.91593153  N
+     velocity          50.29740273         56.09224374         44.19083863
+   atom               0.43657050        0.42845732        0.43390272  N
+     velocity          29.09990612         20.00988447         26.12924076
+------------------------------------------------------------
+          Begin self-consistency loop: Re-initialization.
+
+  Date     :  20191030, Time     :  184438.782
+------------------------------------------------------------
+  | 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:      512 to      260
+  | Number of k-points                             :       260
+  The eigenvectors in the calculations are COMPLEX.
+  | Number of basis functions in the Hamiltonian integrals :      1928
+  | Number of basis functions in a single unit cell        :        15
+  | Consuming       2608 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :        3375
+  | Number of super-cells (after PM_index) [n_cells]             :         642
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         642
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :       45463
+  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              6.023523403561800 AA .
+  | Species        2: outer_partition_radius set to              6.058726835495003 AA .
+  | Net number of integration points:    58518
+  | of which are non-zero points    :    35871
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :      19.0000000000
+  | Integrated number of electrons on 3D grid     :      19.0065950713
+  | Charge integration error                      :       0.0065950713
+  | Normalization factor for density and gradient :       0.9996530114
+  Calculating total energy contributions from superposition of free atom densities.
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:            3
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work       19.162 s, elapsed       19.162 s
+  Orthonormalizing eigenvectors
+
+  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. reinitialization             :      170.250 s         171.277 s
+  | Boundary condition initialization          :        0.781 s           0.787 s
+  | Integration                                :       18.844 s          19.162 s
+  | Grid partitioning                          :        0.938 s           0.935 s
+  | Preloading free-atom quantities on grid    :      141.344 s         141.852 s
+  | Free-atom superposition energy             :        8.266 s           8.459 s
+  | K.-S. eigenvector reorthonormalization     :        0.078 s           0.078 s
+------------------------------------------------------------
+Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
+  SCF    1 :  0.66E-02 |  0.39E+00 |  -0.22E+04 | -0.36E+04 |             . |       53.984 s |       54.004 s
+  SCF    2 :  0.64E-02 |  0.23E+00 |  -0.15E+02 |  0.78E+00 |             . |       69.656 s |       69.839 s
+  SCF    3 :  0.63E-02 |  0.52E-01 |  -0.39E+01 |  0.32E-01 |             . |       67.797 s |       67.874 s
+  SCF    4 :  0.62E-02 |  0.24E-01 |  -0.22E+01 |  0.83E-02 |             . |       66.359 s |       66.504 s
+  SCF    5 :  0.62E-02 |  0.35E-02 |  -0.42E+00 |  0.42E-03 |             . |       67.000 s |       67.268 s
+  SCF    6 :  0.63E-02 |  0.13E-02 |  -0.15E+00 |  0.14E-03 |             . |       62.797 s |       62.966 s
+  SCF    7 :  0.64E-02 |  0.26E-03 |  -0.28E-01 |  0.24E-04 |             . |       67.344 s |       67.609 s
+  SCF    8 :  0.65E-02 |  0.88E-04 |  -0.92E-02 |  0.96E-05 |             . |       78.078 s |       78.903 s
+  SCF    9 :  0.66E-02 |  0.20E-04 |  -0.17E-02 |  0.21E-05 |             . |       72.547 s |       73.160 s
+  SCF   10 :  0.66E-02 |  0.69E-05 |   0.32E-03 |  0.58E-06 |             . |       67.953 s |       68.246 s
+  SCF   11 :  0.66E-02 |  0.72E-06 |  -0.24E-04 |  0.83E-07 |             . |       60.297 s |       60.320 s
+  SCF   12 :  0.66E-02 |  0.14E-06 |   0.27E-05 |  0.10E-07 |             . |       65.609 s |       65.670 s
+  SCF   13 :  0.66E-02 |  0.31E-07 |   0.93E-07 |  0.31E-08 |             . |       61.422 s |       61.552 s
+  SCF   14 :  0.66E-02 |  0.64E-08 |   0.24E-06 | -0.78E-10 |      0.10E+03 |      129.828 s |      129.974 s
+  SCF   15 :  0.66E-02 |  0.15E-09 |   0.28E-08 |  0.46E-11 |      0.17E-07 |      369.688 s |      370.843 s
+
+  Total energy components:
+  | Sum of eigenvalues            :         -80.69656200 Ha       -2195.86517632 eV
+  | XC energy correction          :         -17.77169132 Ha        -483.59232584 eV
+  | XC potential correction       :          23.40741271 Ha         636.94810747 eV
+  | Free-atom electrostatic energy:         -54.81106533 Ha       -1491.48497361 eV
+  | Hartree energy correction     :          -2.36491485 Ha         -64.35260727 eV
+  | Entropy correction            :          -0.00000136 Ha          -0.00003710 eV
+  | ---------------------------
+  | Total energy                  :        -132.23682079 Ha       -3598.34697556 eV
+  | Total energy, T -> 0          :        -132.23682215 Ha       -3598.34701266 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :        -132.23682352 Ha       -3598.34704977 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :         138.47193607 Ha        3768.01309485 eV
+  | Electrostatic energy          :        -252.93706553 Ha       -6882.76774457 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.01072842 Ha          -0.29193513 eV
+  | Sum of eigenvalues per atom                           :        -731.95505877 eV
+  | Total energy (T->0) per atom                          :       -1199.44900422 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1199.44901659 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     -4.71421575 eV (relative to internal zero)
+  | Occupation number:      1.45890215
+  | K-point:       8 at    0.000000    0.125000    0.250000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.70222821 eV (relative to internal zero)
+  | Occupation number:      0.27830240
+  | K-point:     163 at    0.375000    0.625000    0.375000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      0.01198754 eV between HOMO at k-point 8 and LUMO at k-point 163
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.79186135 eV for k_point 157 at    0.375000    0.625000    0.375000 (in units of recip. lattice)
+  However, this system has fractional occupation numbers. Since we use a finite k-point grid,
+  this material is metallic within the approximate finite broadening function (occupation_type)
+  applied to determine the occupation numbers.
+
+  Self-consistency cycle converged.
+
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  -0.665484E-02  0.267376E-02 -0.212347E-02 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.570900E-14  0.570900E-14  0.000000E+00 eV/A
+
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.359834697555946E+04 eV
+  | Total energy corrected        :         -0.359834701266397E+04 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -0.359834704976848E+04 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |   1         -0.582066275849215E+01         -0.420132031595585E+01         -0.451106437020071E+01
+  |   2          0.354821733828494E+02          0.385966436005136E+02          0.348235537738037E+02
+  |   3         -0.296615106243572E+02         -0.343953232845578E+02         -0.303124894036030E+02
+
+  Save eigenvectors for extrapolation
+  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this force evaluation             :     1530.844 s        1536.249 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 :  -0.570900E-14  0.570900E-14  0.000000E+00 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.570900E-14  0.570900E-14  0.000000E+00 eV/A
+------------------------------------------------------------
+  Advancing structure using Born-Oppenheimer Molecular Dynamics:
+  Complete information for previous time-step:
+  | Time step number          :        2
+  | Simulation time           :           0.200000000000000E-02 ps
+  | Electronic free energy    :          -0.359834704976848E+04 eV
+  | Temperature (nuclei)      :           0.106956846018764E+06 K
+  | Nuclear kinetic energy    :           0.414757723376422E+02 eV
+  | Total energy (el.+nuc.)   :          -0.355687127743083E+04 eV
+------------------------------------------------------------
+  Atomic structure (and velocities) as used in the preceding time step:
+                      x [A]             y [A]             z [A]       Atom
+   atom               3.37746616        3.38600461        3.40098702  B
+     velocity        -127.35474475       -121.88945657       -114.21936709
+   atom               0.99639481        1.00798449        0.98418168  N
+     velocity          86.88498762         94.36394332         80.24427501
+   atom               0.45819981        0.44001977        0.45225848  N
+     velocity          11.41312297         -0.28418756          7.91536128
+------------------------------------------------------------
+          Begin self-consistency loop: Re-initialization.
+
+  Date     :  20191030, Time     :  191015.040
+------------------------------------------------------------
+  | 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:      512 to      260
+  | Number of k-points                             :       260
+  The eigenvectors in the calculations are COMPLEX.
+  | Number of basis functions in the Hamiltonian integrals :      1945
+  | Number of basis functions in a single unit cell        :        15
+  | Consuming       2738 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :        3375
+  | Number of super-cells (after PM_index) [n_cells]             :         674
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         674
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :       45364
+  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              6.023523403561800 AA .
+  | Species        2: outer_partition_radius set to              6.058726835495003 AA .
+  | Net number of integration points:    58518
+  | of which are non-zero points    :    35483
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :      19.0000000000
+  | Integrated number of electrons on 3D grid     :      19.0023464119
+  | Charge integration error                      :       0.0023464119
+  | Normalization factor for density and gradient :       0.9998765199
+  Calculating total energy contributions from superposition of free atom densities.
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:            3
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work       14.208 s, elapsed       14.208 s
+  Orthonormalizing eigenvectors
+
+  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. reinitialization             :      144.125 s         144.268 s
+  | Boundary condition initialization          :        1.078 s           1.088 s
+  | Integration                                :       14.203 s          14.208 s
+  | Grid partitioning                          :        1.047 s           1.064 s
+  | Preloading free-atom quantities on grid    :      120.859 s         120.987 s
+  | Free-atom superposition energy             :        6.828 s           6.842 s
+  | K.-S. eigenvector reorthonormalization     :        0.094 s           0.075 s
+------------------------------------------------------------
+Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
+  SCF    1 :  0.23E-02 |  0.24E+00 |  -0.22E+04 | -0.36E+04 |             . |       55.234 s |       55.271 s
+  SCF    2 :  0.23E-02 |  0.22E+00 |   0.95E+01 |  0.71E+00 |             . |       60.203 s |       60.662 s
+  SCF    3 :  0.21E-02 |  0.47E-01 |  -0.14E+00 |  0.14E-01 |             . |       57.891 s |       93.143 s
+  SCF    4 :  0.20E-02 |  0.19E-01 |  -0.88E+00 |  0.24E-02 |             . |       63.484 s |       63.554 s
+  SCF    5 :
\ No newline at end of file
diff --git a/tests/fhi_aims/out_scf b/tests/fhi_aims/out_scf
new file mode 100755
index 000000000..6ac29fd15
--- /dev/null
+++ b/tests/fhi_aims/out_scf
@@ -0,0 +1,2228 @@
+  MPI-parallelism will be employed.
+------------------------------------------------------------
+          Invoking FHI-aims ...
+          Version 180126
+          Git rev. (modified): c8ea202d add for output band.
+          Compiled on 2019/06/28 at 11:47:29 on host debian.
+
+          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     :  20191024, Time     :  160830.267
+  Time zero on CPU 1             :   0.000000000000000E+00  s.
+  Internal wall clock time zero  :           341165310.267  s.
+
+  FHI-aims created a unique identifier for this run for later identification
+  aims_uuid : 40D3B4CF-D4D2-4D54-A2A4-22DC3B071DEE
+
+  Using        1 parallel tasks.
+  Task        0 on host debian reporting.
+
+  Performing system and environment tests:
+  *** Environment variable OMP_NUM_THREADS is not set
+  *** For performance reasons you might want to set it to 1
+  | Stacksize not measured: no C compiler
+  | 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 .
+  -----------------------------------------------------------------------
+  
+  #
+  #  Physical model
+  #
+    xc                 pw-lda
+    spin               none
+    relativistic       atomic_zora scalar
+    charge             0
+  #
+  #  SCF convergence
+  #
+    occupation_type    gaussian 0.01
+    mixer              pulay
+      n_max_pulay        10
+      charge_mix_param   0.5
+    sc_accuracy_rho    1E-6
+    sc_accuracy_eev    1E-6
+    sc_accuracy_etot   1E-8
+    sc_accuracy_forces 1E-6
+    sc_iter_limit      800
+  #
+  #  Relaxation
+  #
+  #  relax_geometry   bfgs 1.e-5
+  #  restart_relaxations .true.
+  #  relax_unit_cell  fixed_angles
+  #  stress_for_relaxation analytical
+  #
+  #  For periodic boundary conditions
+  #
+  k_grid 8 8 8
+  #  k_offset 0.5 0.5 0.5
+  
+  #phonon supercell 1 1 1
+  #phonon displacement 0.01
+  #phonon frequency_units cm^-1
+  #phonon hessian phono-perl TDI
+  
+  
+  ################################################################################
+  #
+  #  FHI-aims code project
+  # Volker Blum, Fritz Haber Institute Berlin, 2009
+  #
+  #  Suggested "tight" defaults for B atom (to be pasted into control.in file)
+  #
+  ################################################################################
+    species        B
+  #     global species definitions
+      nucleus             5
+      mass                10.811
+  #
+      l_hartree           6
+  #
+      cut_pot             4.0  2.0  1.0
+      basis_dep_cutoff    1e-4
+  #
+      radial_base         32 7.0
+      radial_multiplier   2
+      angular_grids       specified
+        division   0.3742  110
+        division   0.5197  194
+        division   0.5753  302
+        division   0.7664  434
+  #      division   0.8392  770
+  #      division   1.6522  974
+  #      outer_grid   974
+        outer_grid  434
+  ################################################################################
+  #
+  #  Definition of "minimal" basis
+  #
+  ################################################################################
+  #     valence basis states
+      valence      2  s   2.
+      valence      2  p   1.
+  #     ion occupancy
+      ion_occ      2  s   1.
+  ################################################################################
+  #
+  #  Suggested additional basis functions. For production calculations,
+  #  uncomment them one after another (the most important basis functions are
+  #  listed first).
+  #
+  #  Constructed for dimers: 1.25 A, 1.625 A, 2.5 A, 3.5 A
+  #
+  ################################################################################
+  #  "First tier" - improvements: -710.52 meV to -92.39 meV
+  #     hydro 2 p 1.4
+  #     hydro 3 d 4.8
+  #     hydro 2 s 4
+  #  "Second tier" - improvements: -33.88 meV to -2.20 meV
+  #     hydro 4 f 7.8
+  #     hydro 3 p 4.2
+  #     hydro 3 s 3.3
+  #     hydro 5 g 11.2
+  #     hydro 3 d 5.4
+  #  "Third tier" - improvements: -1.28 meV to -0.36 meV
+  #     hydro 2 p 4.7
+  #     hydro 2 s 8.4
+  #     hydro 4 d 5.8
+  #  "Fourth tier" - improvements: -0.25 meV to -0.12 meV
+  #     hydro 3 p 2.2
+  #     hydro 3 s 3
+  #     hydro 4 f 9.8
+  #     hydro 5 g 12.8
+  #     hydro 4 d 10
+  #  Further functions
+  #     hydro 4 f 14
+  #     hydro 3 p 12.4
+  ################################################################################
+  #
+  #  FHI-aims code project
+  # Volker Blum, Fritz Haber Institute Berlin, 2009
+  #
+  #  Suggested "tight" defaults for N atom (to be pasted into control.in file)
+  #
+  ################################################################################
+    species        N
+  #     global species definitions
+      nucleus             7
+      mass                14.0067
+  #
+      l_hartree           6
+  #
+      cut_pot             4.0  2.0  1.0
+      basis_dep_cutoff    1e-4
+  #
+      radial_base         35 7.0
+      radial_multiplier   2
+      angular_grids       specified
+        division   0.1841   50
+        division   0.3514  110
+        division   0.5126  194
+        division   0.6292  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  434
+  ################################################################################
+  #
+  #  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 .
+  -----------------------------------------------------------------------
+  
+  lattice_vector 0.0     1.79160     1.79160
+  lattice_vector    1.79160   0.0    1.79160
+  lattice_vector    1.79160      1.79160  0.0
+  atom 0.0 0.0 0.0 B
+  atom    0.89580    0.89580    0.89580  N
+  
+  
+  -----------------------------------------------------------------------
+  Completed first pass over input file geometry.in .
+  -----------------------------------------------------------------------
+  
+
+  Basic array size parameters:
+  | Number of species                 :        2
+  | Number of atoms                   :        2
+  | Number of lattice vectors         :        3
+  | Max. basis fn. angular momentum   :        1
+  | Max. atomic/ionic basis occupied n:        2
+  | Max. number of basis fn. types    :        1
+  | Max. radial fns per species/type  :        3
+  | Max. logarithmic grid size        :     1290
+  | Max. radial integration grid size :       71
+  | Max. angular integration grid size:      434
+  | Max. angular grid division number :        8
+  | Radial grid for Hartree potential :     1290
+  | Number of spin channels           :        1
+
+------------------------------------------------------------
+          Reading file control.in.
+------------------------------------------------------------
+  XC: Using Perdew-Wang parametrisation of Ceperley-Alder LDA.
+  Spin treatment: No spin polarisation.
+  Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA.
+  Charge =   0.000000E+00: Neutral system requested explicitly.
+  Occupation type: Gaussian broadening, width =   0.100000E-01 eV.
+  Using pulay charge density mixing.
+  Pulay mixing - number of memorized iterations:   10
+  Charge density mixing - mixing parameter:     0.5000
+  Convergence accuracy of self-consistent charge density:  0.1000E-05
+  Convergence accuracy of sum of eigenvalues:  0.1000E-05
+  Convergence accuracy of total energy:  0.1000E-07
+  Convergence accuracy of forces:  0.1000E-05
+  Maximum number of s.-c. iterations  :   800
+  Found k-point grid:         8         8         8
+ 
+  Reading configuration options for species B                   .
+  | Found nuclear charge :   5.0000
+  | Found atomic mass :    10.8110000000000      amu
+  | Found l_max for Hartree potential  :   6
+  | Found cutoff potl. onset [A], width [A], scale factor :    4.00000    2.00000    1.00000
+  | Threshold for basis-dependent cutoff potential is   0.100000E-03
+  | Found data for basic radial integration grid :    32 points, outermost radius =    7.000 A
+  | Found multiplier for basic radial grid :   2
+  | 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   1.000
+  | No ionic wave fns used. Skipping ion_occ.
+  Species B                   : Missing cutoff potential type.
+  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
+  Species B : No 'logarithmic' tag. Using default grid for free atom:
+  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
+  Species B : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
+  Using default value basis_acc =  0.1000000E-03.
+  Species B                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
+  Species B                   : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA.
+  Species B                   : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain    65 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  :   6
+  | Found cutoff potl. onset [A], width [A], scale factor :    4.00000    2.00000    1.00000
+  | Threshold for basis-dependent cutoff potential is   0.100000E-03
+  | Found data for basic radial integration grid :    35 points, outermost radius =    7.000 A
+  | Found multiplier for basic radial grid :   2
+  | Found angular grid specification: user-specified.
+  | Specified grid contains     6 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.
+  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. : 0.40000000E+01 AA.
+  Species N                   : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain    71 grid points.
+ 
+  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        40 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'.
+  Defaulting to serial version, 'lapack_fast'.
+  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_smoother').
+  | 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-05
+  | sc_accuracy_eev  =   0.100000E-05
+  | sc_accuracy_etot =   0.100000E-07
+  No special mixing parameter while Kerker preconditioner is on.
+  Using default: charge_mix_param =     0.5000.
+  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        2 atoms,  and a total of         12.000 electrons.
+
+  Input geometry:
+  | Unit cell:
+  |        0.00000000        1.79160000        1.79160000
+  |        1.79160000        0.00000000        1.79160000
+  |        1.79160000        1.79160000        0.00000000
+  | Atomic structure:
+  |       Atom                x [A]            y [A]            z [A]
+  |    1: Species B             0.00000000        0.00000000        0.00000000
+  |    2: Species N             0.89580000        0.89580000        0.89580000
+
+  Lattice parameters for 3D lattice (in Angstroms) :     2.533705    2.533705    2.533705
+  Angle(s) between unit vectors (in degrees)      :    60.000000   60.000000   60.000000
+
+  |
+
+  | The smallest distance between any two atoms is         1.55157111 AA.
+  |
+  | The first atom of this pair is atom number                      1 .
+  | The second atom of this pair is atom number                     2 .
+  | Wigner-Seitz cell of the first atom image           0     1     0 .
+  | (The Wigner-Seitz cell of the second atom is 0 0 0  by definition.)
+
+  Quantities derived from the lattice vectors:
+  | Reciprocal lattice vector 1: -1.753512  1.753512  1.753512
+  | Reciprocal lattice vector 2:  1.753512 -1.753512  1.753512
+  | Reciprocal lattice vector 3:  1.753512  1.753512 -1.753512
+  | Unit cell volume                               :   0.115015E+02  A^3
+
+  Range separation radius for Ewald summation (hartree_convergence_parameter):      2.50000000 bohr.
+
+  Fractional coordinates:
+                         L1                L2                L3
+       atom_frac         0.00000000        0.00000000        0.00000000  B
+       atom_frac         0.25000000        0.25000000        0.25000000  N
+
+  Number of empty states per atom not set in control.in - providing a guess from actual geometry.
+  | Total number of empty states used during s.c.f. cycle:        6
+  If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value.
+
+  Structure-dependent array size parameters: 
+  | Maximum number of distinct radial functions  :        6
+  | Maximum number of basis functions            :       10
+  | Number of Kohn-Sham states (occupied + empty):       12
+------------------------------------------------------------
+
+------------------------------------------------------------
+          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: B
+
+  List of occupied orbitals and eigenvalues:
+    n    l              occ      energy [Ha]    energy [eV]
+    1    0           2.0000        -6.565394      -178.6535
+    2    0           2.0000        -0.343489        -9.3468
+    2    1           1.0000        -0.134946        -3.6721
+
+
+  Species: N
+
+  List of occupied orbitals and eigenvalues:
+    n    l              occ      energy [Ha]    energy [eV]
+    1    0           2.0000       -14.026879      -381.6908
+    2    0           2.0000        -0.676812       -18.4170
+    2    1           3.0000        -0.265874        -7.2348
+
+  Creating fixed part of basis set: Ionic, confined, hydrogenic.
+
+  Adding cutoff potential to free-atom effective potential.
+  Creating atomic-like basis functions for current effective potential.
+
+  Species B                   :
+
+  List of atomic basis orbitals and eigenvalues:
+    n    l      energy [Ha]    energy [eV]    outer radius [A]
+    1    0        -6.565394      -178.6535       2.378746
+    2    0        -0.343489        -9.3468       5.330380
+    2    1        -0.134946        -3.6721       5.395944
+
+
+  Species N                   :
+
+  List of atomic basis orbitals and eigenvalues:
+    n    l      energy [Ha]    energy [eV]    outer radius [A]
+    1    0       -14.026879      -381.6908       1.637919
+    2    0        -0.676812       -18.4170       5.168461
+    2    1        -0.265874        -7.2348       5.361532
+
+  Assembling full basis from fixed parts.
+  | Species B :   atomic orbital   1 s accepted.
+  | Species B :   atomic orbital   2 s accepted.
+  | Species B :   atomic orbital   2 p accepted.
+  | Species N :   atomic orbital   1 s accepted.
+  | Species N :   atomic orbital   2 s accepted.
+  | Species N :   atomic orbital   2 p accepted.
+  Reducing total number of  Kohn-Sham states to       10.
+ 
+  Basis size parameters after reduction:
+  | Total number of radial functions:        6
+  | Total number of basis functions :       10
+ 
+  Per-task memory consumption for arrays in subroutine allocate_ext:
+  |           1.982088MB.
+  Testing on-site integration grid accuracy.
+  |  Species  Function  <phi|h_atom|phi> (log., in eV)  <phi|h_atom|phi> (rad., in eV)
+           1        1               -178.6534677853               -178.6534669489
+           1        2                 -9.3469543869                 -9.3469349339
+           1        3                 -3.6740717178                 -3.6737809021
+           2        4               -381.6907988396               -381.6907961121
+           2        5                -18.4170028101                -18.4170027784
+           2        6                 -7.2348965848                 -7.2348939532
+
+  Preparing densities etc. for the partition functions (integrals / Hartree potential).
+
+  Preparations completed.
+  max(cpu_time)          :      0.076 s.
+  Wall clock time (cpu1) :      0.079 s.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency loop: Initialization.
+
+          Date     :  20191024, Time     :  160830.352
+------------------------------------------------------------
+
+  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:      512 to      260
+  | Number of k-points                             :       260
+  The eigenvectors in the calculations are COMPLEX.
+  | K-points in task   0:       260
+  | Number of basis functions in the Hamiltonian integrals :      1278
+  | Number of basis functions in a single unit cell        :        10
+  | Number of centers in hartree potential         :      1762
+  | Number of centers in hartree multipole         :      1648
+  | Number of centers in electron density summation:      1166
+  | Number of centers in basis integrals           :      1268
+  | Number of centers in integrals                 :       369
+  | Number of centers in hamiltonian               :      1166
+  | Consuming       2583 KiB for k_phase.
+  | Number of super-cells (origin) [n_cells]                     :        3375
+  | Number of super-cells (after PM_index) [n_cells]             :         636
+  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         636
+  | Size of matrix packed + index [n_hamiltonian_matrix_size] :       21415
+  Partitioning the integration grid into batches with parallel hashing+maxmin method.
+  | Number of batches:      512
+  | Maximal batch size:      78
+  | Minimal batch size:      73
+  | Average batch size:      75.906
+  | Standard deviation of batch sizes:       1.445
+
+  Integration load balanced across     1 MPI tasks.
+  Work distribution over tasks is as follows:
+  Task     0 has      38864 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 =              6.000000000000000 AA, multipole_radius_free =              6.023523403561800 AA.
+  | Species        1: outer_partition_radius set to              6.023523403561800 AA .
+  | Species        2: Confinement radius =              6.000000000000000 AA, multipole_radius_free =              6.058726835495003 AA.
+  | Species        2: outer_partition_radius set to              6.058726835495003 AA .
+  | Original list of interatomic distances with        1268 x       1268 entries is created.
+  | Net number of integration points:    38864
+  | of which are non-zero points    :    25868
+  | Numerical average free-atom electrostatic potential    :    -21.54175104 eV
+  Renormalizing the initial density to the exact electron count on the 3D integration grid.
+  | Initial density: Formal number of electrons (from input files) :      12.0000000000
+  | Integrated number of electrons on 3D grid     :      12.0037942959
+  | Charge integration error                      :       0.0037942959
+  | Normalization factor for density and gradient :       0.9996839086
+  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
+  | Maximal number of non-zero basis functions:      607 in task     0
+  Allocating        0.416 MB for KS_eigenvector_complex
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.545 s, elapsed        1.545 s
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work        1.283 s, elapsed        1.283 s
+  Decreasing sparse matrix size:
+   Tolerance:  9.999999824516700E-014
+   Hamiltonian matrix
+  | Array has    18316 nonzero elements out of    21415 elements
+  | Sparsity factor is 0.145
+   Overlap matrix
+  | Array has    17122 nonzero elements out of    21415 elements
+  | Sparsity factor is 0.200
+  New size of hamiltonian matrix:       18335
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Overlap matrix is nonsingular
+  | Lowest eigenvalue of overlap  :  0.23E+00
+  | Highest eigenvalue of overlap :  0.53E+01
+  Finished singularity check of overlap matrix
+  | Time :     0.000 s
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -5.02857410eV
+  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         -14.178090         -385.80546
+      2       2.00000          -6.645491         -180.83302
+      3       2.00000          -1.145490          -31.17036
+      4       2.00000          -0.431637          -11.74545
+      5       2.00000          -0.431637          -11.74545
+      6       2.00000          -0.431637          -11.74545
+      7       0.00000          -0.032410           -0.88191
+      8       0.00000          -0.032410           -0.88191
+      9       0.00000          -0.032410           -0.88191
+     10       0.00000           0.016985            0.46220
+
+  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    -11.74545259 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -3.30170816 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      8.44374443 eV between HOMO at k-point 1 and LUMO at k-point 202
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :     10.86354082 eV for k_point 1 at    0.500000    0.500000    0.000000 (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            :         -47.26996908 Ha       -1286.28130399 eV
+  | XC energy correction          :         -10.34049139 Ha        -281.37908715 eV
+  | XC potential correction       :          13.61536452 Ha         370.49291918 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.11864746 Ha       -2152.92793706 eV
+  | Total energy, T -> 0          :         -79.11864746 Ha       -2152.92793706 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.11864746 Ha       -2152.92793706 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.84489422 Ha        2145.47873261 eV
+  | Electrostatic energy          :        -147.62305029 Ha       -4017.02758252 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
+  | Sum of eigenvalues per atom                           :        -643.14065200 eV
+  | Total energy (T->0) per atom                          :       -1076.46396853 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.46396853 eV
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:            2
+
+  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. initialization               :       15.472 s          15.468 s
+  | Boundary condition initialization          :        0.180 s           0.177 s
+  | Integration                                :        2.828 s           2.828 s
+  | Solution of K.-S. eqns.                    :        0.032 s           0.035 s
+  | Grid partitioning                          :        0.128 s           0.128 s
+  | Preloading free-atom quantities on grid    :        0.008 s           0.006 s
+  | Free-atom superposition energy             :        0.736 s           0.738 s
+  | Total energy evaluation                    :        0.000 s           0.000 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.783 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    1
+
+  Date     :  20191024, Time     :  160845.820
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.433 s, elapsed        1.433 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.391002E-02
+  Summing up the Hartree potential.
+  | Estimated reciprocal-space cutoff momentum G_max:         4.05011788 bohr^-1 .
+  | Reciprocal lattice points for long-range Hartree potential:      88
+  Time summed over all CPUs for potential: real work        3.250 s, elapsed        3.250 s
+  | RMS charge density error from multipole expansion :   0.496283E-02
+  | Average real-space part of the electrostatic potential :      0.40676414 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.577 s, elapsed        1.577 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -4.27721589eV
+  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         -14.052875         -382.39819
+      2       2.00000          -6.688398         -182.00057
+      3       2.00000          -1.120445          -30.48887
+      4       2.00000          -0.378781          -10.30717
+      5       2.00000          -0.378781          -10.30717
+      6       2.00000          -0.378781          -10.30717
+      7       0.00000          -0.033993           -0.92499
+      8       0.00000          -0.033993           -0.92499
+      9       0.00000          -0.033993           -0.92499
+     10       0.00000           0.049779            1.35456
+
+  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    -10.30716647 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -3.00116190 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.30600457 eV between HOMO at k-point 1 and LUMO at k-point 202
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.38217994 eV for k_point 1 at    0.500000    0.500000    0.000000 (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.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.84927173 Ha       -1274.83354661 eV
+  | XC energy correction          :         -10.39115304 Ha        -282.75766090 eV
+  | XC potential correction       :          13.68217187 Ha         372.31083965 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.41023790 Ha         -11.16314120 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09204231 Ha       -2152.20397416 eV
+  | Total energy, T -> 0          :         -79.09204231 Ha       -2152.20397416 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09204231 Ha       -2152.20397416 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.89824002 Ha        2146.93034562 eV
+  | Electrostatic energy          :        -147.59912929 Ha       -4016.37665888 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00356153 Ha          -0.09691414 eV
+  | Sum of eigenvalues per atom                           :        -637.41677331 eV
+  | Total energy (T->0) per atom                          :       -1076.10198708 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.10198708 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.2142E+00
+  | Change of sum of eigenvalues  :  0.1145E+02 eV
+  | Change of total energy        :  0.7240E+00 eV
+
+  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        6.676 s           6.676 s
+  | Charge density update                      :        1.444 s           1.445 s
+  | Density mixing & preconditioning           :        0.364 s           0.365 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        3.252 s           3.255 s
+  | Integration                                :        1.580 s           1.578 s
+  | Solution of K.-S. eqns.                    :        0.032 s           0.031 s
+  | Total energy evaluation                    :        0.000 s           0.000 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.783 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    2
+
+  Date     :  20191024, Time     :  160852.497
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.432 s, elapsed        1.432 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   6.039613E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.404609E-02
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        3.254 s, elapsed        3.254 s
+  | RMS charge density error from multipole expansion :   0.783201E-02
+  | Average real-space part of the electrostatic potential :      0.59220610 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.578 s, elapsed        1.578 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -4.03695114eV
+  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    -10.00924889 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.87820179 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     182 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.13104710 eV between HOMO at k-point 1 and LUMO at k-point 182
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.22839988 eV for k_point 1 at    0.500000    0.000000    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.
+
+  Checking to see if s.c.f. parameters should be adjusted.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.75940679 Ha       -1272.38819703 eV
+  | XC energy correction          :         -10.39785029 Ha        -282.93990225 eV
+  | XC potential correction       :          13.69089902 Ha         372.54831728 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.50069524 Ha         -13.62461080 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09060481 Ha       -2152.16485790 eV
+  | Total energy, T -> 0          :         -79.09060481 Ha       -2152.16485790 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09060481 Ha       -2152.16485790 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.73595897 Ha        2142.51445348 eV
+  | Electrostatic energy          :        -147.42871349 Ha       -4011.73940912 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00566349 Ha          -0.15411136 eV
+  | Sum of eigenvalues per atom                           :        -636.19409851 eV
+  | Total energy (T->0) per atom                          :       -1076.08242895 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.08242895 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.6725E-01
+  | Change of sum of eigenvalues  :  0.2445E+01 eV
+  | Change of total energy        :  0.3912E-01 eV
+
+  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        6.664 s           6.666 s
+  | Charge density update                      :        1.440 s           1.442 s
+  | Density mixing & preconditioning           :        0.356 s           0.354 s
+  | Hartree multipole update                   :        0.000 s           0.002 s
+  | Hartree multipole summation                :        3.260 s           3.259 s
+  | Integration                                :        1.580 s           1.578 s
+  | Solution of K.-S. eqns.                    :        0.028 s           0.030 s
+  | Total energy evaluation                    :        0.000 s           0.000 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.784 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    3
+
+  Date     :  20191024, Time     :  160859.163
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.522 s, elapsed        1.522 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   8.881784E-15
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.417953E-02
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        3.253 s, elapsed        3.253 s
+  | RMS charge density error from multipole expansion :   0.102014E-01
+  | Average real-space part of the electrostatic potential :      0.73329625 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.644 s, elapsed        1.644 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -3.89049851eV
+  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     -9.89108810 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.79260939 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     182 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.09847871 eV between HOMO at k-point 1 and LUMO at k-point 182
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.26716864 eV for k_point 1 at    0.500000    0.000000    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.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.71953228 Ha       -1271.30315650 eV
+  | XC energy correction          :         -10.39903318 Ha        -282.97209032 eV
+  | XC potential correction       :          13.69235488 Ha         372.58793330 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.54054535 Ha         -14.70898732 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09030744 Ha       -2152.15676592 eV
+  | Total energy, T -> 0          :         -79.09030744 Ha       -2152.15676592 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09030744 Ha       -2152.15676592 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.57224725 Ha        2138.05963106 eV
+  | Electrostatic energy          :        -147.26352151 Ha       -4007.24430666 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00731531 Ha          -0.19905958 eV
+  | Sum of eigenvalues per atom                           :        -635.65157825 eV
+  | Total energy (T->0) per atom                          :       -1076.07838296 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.07838296 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.3054E-01
+  | Change of sum of eigenvalues  :  0.1085E+01 eV
+  | Change of total energy        :  0.8092E-02 eV
+
+  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        6.804 s           6.804 s
+  | Charge density update                      :        1.536 s           1.533 s
+  | Density mixing & preconditioning           :        0.336 s           0.336 s
+  | Hartree multipole update                   :        0.000 s           0.003 s
+  | Hartree multipole summation                :        3.256 s           3.257 s
+  | Integration                                :        1.644 s           1.644 s
+  | Solution of K.-S. eqns.                    :        0.028 s           0.031 s
+  | Total energy evaluation                    :        0.000 s           0.000 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.784 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    4
+
+  Date     :  20191024, Time     :  160905.967
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.516 s, elapsed        1.516 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.409590E-02
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        3.251 s, elapsed        3.251 s
+  | RMS charge density error from multipole expansion :   0.103594E-01
+  | Average real-space part of the electrostatic potential :      0.74820561 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.644 s, elapsed        1.644 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -3.87372505eV
+  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     -9.87302275 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.78401082 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     182 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.08901194 eV between HOMO at k-point 1 and LUMO at k-point 182
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.25900554 eV for k_point 1 at    0.500000    0.000000    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.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.71123901 Ha       -1271.07748515 eV
+  | XC energy correction          :         -10.40054349 Ha        -283.01318796 eV
+  | XC potential correction       :          13.69434943 Ha         372.64220784 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.54932601 Ha         -14.94792135 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09031059 Ha       -2152.15685171 eV
+  | Total energy, T -> 0          :         -79.09031059 Ha       -2152.15685171 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09031059 Ha       -2152.15685171 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.58388938 Ha        2138.37642955 eV
+  | Electrostatic energy          :        -147.27365648 Ha       -4007.52009330 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00732743 Ha          -0.19938939 eV
+  | Sum of eigenvalues per atom                           :        -635.53874257 eV
+  | Total energy (T->0) per atom                          :       -1076.07842585 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.07842585 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.1672E-02
+  | Change of sum of eigenvalues  :  0.2257E+00 eV
+  | Change of total energy        : -0.8579E-04 eV
+
+  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        6.788 s           6.787 s
+  | Charge density update                      :        1.528 s           1.528 s
+  | Density mixing & preconditioning           :        0.324 s           0.325 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        3.256 s           3.257 s
+  | Integration                                :        1.644 s           1.644 s
+  | Solution of K.-S. eqns.                    :        0.032 s           0.030 s
+  | Total energy evaluation                    :        0.000 s           0.001 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.784 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    5
+
+  Date     :  20191024, Time     :  160912.754
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.517 s, elapsed        1.517 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.329071E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.399482E-02
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        3.261 s, elapsed        3.261 s
+  | RMS charge density error from multipole expansion :   0.103682E-01
+  | Average real-space part of the electrostatic potential :      0.74932495 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.645 s, elapsed        1.645 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -3.87401026eV
+  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     -9.87565240 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.78399977 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.09165264 eV between HOMO at k-point 1 and LUMO at k-point 202
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.26359733 eV for k_point 1 at    0.500000    0.500000    0.000000 (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.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.71165595 Ha       -1271.08883068 eV
+  | XC energy correction          :         -10.40054103 Ha        -283.01312092 eV
+  | XC potential correction       :          13.69434534 Ha         372.64209665 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.54890763 Ha         -14.93653665 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09031077 Ha       -2152.15685670 eV
+  | Total energy, T -> 0          :         -79.09031077 Ha       -2152.15685670 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09031077 Ha       -2152.15685670 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.58379585 Ha        2138.37388434 eV
+  | Electrostatic energy          :        -147.27356560 Ha       -4007.51762013 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00732747 Ha          -0.19939057 eV
+  | Sum of eigenvalues per atom                           :        -635.54441534 eV
+  | Total energy (T->0) per atom                          :       -1076.07842835 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.07842835 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.6530E-03
+  | Change of sum of eigenvalues  : -0.1135E-01 eV
+  | Change of total energy        : -0.4989E-05 eV
+
+  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        6.796 s           6.797 s
+  | Charge density update                      :        1.528 s           1.528 s
+  | Density mixing & preconditioning           :        0.324 s           0.325 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        3.264 s           3.266 s
+  | Integration                                :        1.644 s           1.645 s
+  | Solution of K.-S. eqns.                    :        0.032 s           0.030 s
+  | Total energy evaluation                    :        0.000 s           0.001 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.784 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    6
+
+  Date     :  20191024, Time     :  160919.551
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.517 s, elapsed        1.517 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   9.947598E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.381153E-02
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        3.248 s, elapsed        3.248 s
+  | RMS charge density error from multipole expansion :   0.103654E-01
+  | Average real-space part of the electrostatic potential :      0.75034843 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.641 s, elapsed        1.641 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -3.87377110eV
+  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     -9.87602502 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.78395583 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.09206918 eV between HOMO at k-point 1 and LUMO at k-point 202
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.26451362 eV for k_point 1 at    0.500000    0.500000    0.000000 (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.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.71155136 Ha       -1271.08598458 eV
+  | XC energy correction          :         -10.40065585 Ha        -283.01624535 eV
+  | XC potential correction       :          13.69449605 Ha         372.64619743 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.54904816 Ha         -14.94036059 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09031083 Ha       -2152.15685818 eV
+  | Total energy, T -> 0          :         -79.09031083 Ha       -2152.15685818 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09031083 Ha       -2152.15685818 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.58435834 Ha        2138.38919038 eV
+  | Electrostatic energy          :        -147.27401332 Ha       -4007.52980321 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00732704 Ha          -0.19937879 eV
+  | Sum of eigenvalues per atom                           :        -635.54299229 eV
+  | Total energy (T->0) per atom                          :       -1076.07842909 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.07842909 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.1124E-03
+  | Change of sum of eigenvalues  :  0.2846E-02 eV
+  | Change of total energy        : -0.1482E-05 eV
+
+  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        6.776 s           6.776 s
+  | Charge density update                      :        1.528 s           1.528 s
+  | Density mixing & preconditioning           :        0.320 s           0.321 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        3.252 s           3.253 s
+  | Integration                                :        1.640 s           1.641 s
+  | Solution of K.-S. eqns.                    :        0.032 s           0.030 s
+  | Total energy evaluation                    :        0.000 s           0.001 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.784 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    7
+
+  Date     :  20191024, Time     :  160926.327
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.517 s, elapsed        1.517 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   1.030287E-13
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.379269E-02
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        3.250 s, elapsed        3.250 s
+  | RMS charge density error from multipole expansion :   0.103654E-01
+  | Average real-space part of the electrostatic potential :      0.75045954 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.643 s, elapsed        1.643 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -3.87373182eV
+  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     -9.87598172 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.78394651 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.09203521 eV between HOMO at k-point 1 and LUMO at k-point 202
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.26448040 eV for k_point 1 at    0.500000    0.500000    0.000000 (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.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.71152891 Ha       -1271.08537374 eV
+  | XC energy correction          :         -10.40066891 Ha        -283.01660074 eV
+  | XC potential correction       :          13.69451319 Ha         372.64666401 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.54907472 Ha         -14.94108334 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09031086 Ha       -2152.15685891 eV
+  | Total energy, T -> 0          :         -79.09031086 Ha       -2152.15685891 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09031086 Ha       -2152.15685891 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.58441618 Ha        2138.39076432 eV
+  | Electrostatic energy          :        -147.27405812 Ha       -4007.53102248 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00732696 Ha          -0.19937683 eV
+  | Sum of eigenvalues per atom                           :        -635.54268687 eV
+  | Total energy (T->0) per atom                          :       -1076.07842945 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.07842945 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.4323E-05
+  | Change of sum of eigenvalues  :  0.6108E-03 eV
+  | Change of total energy        : -0.7279E-06 eV
+
+  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        6.780 s           6.779 s
+  | Charge density update                      :        1.528 s           1.527 s
+  | Density mixing & preconditioning           :        0.320 s           0.321 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        3.252 s           3.255 s
+  | Integration                                :        1.644 s           1.643 s
+  | Solution of K.-S. eqns.                    :        0.032 s           0.031 s
+  | Total energy evaluation                    :        0.000 s           0.000 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.784 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    8
+
+  Date     :  20191024, Time     :  160933.106
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.521 s, elapsed        1.521 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   1.278977E-13
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.379347E-02
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        3.251 s, elapsed        3.251 s
+  | RMS charge density error from multipole expansion :   0.103654E-01
+  | Average real-space part of the electrostatic potential :      0.75044591 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.650 s, elapsed        1.650 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -3.87375455eV
+  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     -9.87602320 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.78395588 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.09206731 eV between HOMO at k-point 1 and LUMO at k-point 202
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.26452550 eV for k_point 1 at    0.500000    0.500000    0.000000 (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.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.71154270 Ha       -1271.08574905 eV
+  | XC energy correction          :         -10.40066620 Ha        -283.01652705 eV
+  | XC potential correction       :          13.69450962 Ha         372.64656670 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.54906006 Ha         -14.94068443 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09031086 Ha       -2152.15685892 eV
+  | Total energy, T -> 0          :         -79.09031086 Ha       -2152.15685892 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09031086 Ha       -2152.15685892 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.58439858 Ha        2138.39028546 eV
+  | Electrostatic energy          :        -147.27404323 Ha       -4007.53061733 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00732694 Ha          -0.19937627 eV
+  | Sum of eigenvalues per atom                           :        -635.54287452 eV
+  | Total energy (T->0) per atom                          :       -1076.07842946 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.07842946 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.5418E-05
+  | Change of sum of eigenvalues  : -0.3753E-03 eV
+  | Change of total energy        : -0.1440E-07 eV
+
+  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        6.792 s           6.794 s
+  | Charge density update                      :        1.532 s           1.532 s
+  | Density mixing & preconditioning           :        0.324 s           0.323 s
+  | Hartree multipole update                   :        0.000 s           0.002 s
+  | Hartree multipole summation                :        3.256 s           3.256 s
+  | Integration                                :        1.652 s           1.650 s
+  | Solution of K.-S. eqns.                    :        0.028 s           0.031 s
+  | Total energy evaluation                    :        0.000 s           0.000 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.784 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    9
+
+  Date     :  20191024, Time     :  160939.900
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.522 s, elapsed        1.522 s
+  Integration grid: deviation in total charge (<rho> - N_e) =  -2.486900E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.379362E-02
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        3.252 s, elapsed        3.252 s
+  | RMS charge density error from multipole expansion :   0.103654E-01
+  | Average real-space part of the electrostatic potential :      0.75044679 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.648 s, elapsed        1.648 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -3.87375174eV
+  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     -9.87602075 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.78395451 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     182 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.09206624 eV between HOMO at k-point 1 and LUMO at k-point 182
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.26452474 eV for k_point 1 at    0.500000    0.000000    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.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.71154120 Ha       -1271.08570827 eV
+  | XC energy correction          :         -10.40066634 Ha        -283.01653091 eV
+  | XC potential correction       :          13.69450980 Ha         372.64657182 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.54906161 Ha         -14.94072648 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09031086 Ha       -2152.15685893 eV
+  | Total energy, T -> 0          :         -79.09031086 Ha       -2152.15685893 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09031086 Ha       -2152.15685893 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.58440050 Ha        2138.39033784 eV
+  | Electrostatic energy          :        -147.27404502 Ha       -4007.53066586 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00732694 Ha          -0.19937630 eV
+  | Sum of eigenvalues per atom                           :        -635.54285413 eV
+  | Total energy (T->0) per atom                          :       -1076.07842946 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.07842946 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.2906E-06
+  | Change of sum of eigenvalues  :  0.4078E-04 eV
+  | Change of total energy        : -0.6793E-08 eV
+
+  End self-consistency iteration #     9       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        6.796 s           6.793 s
+  | Charge density update                      :        1.536 s           1.533 s
+  | Density mixing & preconditioning           :        0.320 s           0.322 s
+  | Hartree multipole update                   :        0.004 s           0.003 s
+  | Hartree multipole summation                :        3.256 s           3.256 s
+  | Integration                                :        1.648 s           1.648 s
+  | Solution of K.-S. eqns.                    :        0.028 s           0.031 s
+  | Total energy evaluation                    :        0.000 s           0.000 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.784 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   10
+
+  Date     :  20191024, Time     :  160946.693
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.520 s, elapsed        1.520 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   4.618528E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.379362E-02
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        3.255 s, elapsed        3.255 s
+  | RMS charge density error from multipole expansion :   0.103654E-01
+  | Average real-space part of the electrostatic potential :      0.75044680 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.650 s, elapsed        1.650 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -3.87375170eV
+  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     -9.87602069 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.78395450 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.09206619 eV between HOMO at k-point 1 and LUMO at k-point 202
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.26452467 eV for k_point 1 at    0.500000    0.500000    0.000000 (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.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.71154118 Ha       -1271.08570774 eV
+  | XC energy correction          :         -10.40066635 Ha        -283.01653099 eV
+  | XC potential correction       :          13.69450981 Ha         372.64657193 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.54906163 Ha         -14.94072704 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09031086 Ha       -2152.15685893 eV
+  | Total energy, T -> 0          :         -79.09031086 Ha       -2152.15685893 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09031086 Ha       -2152.15685893 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.58440053 Ha        2138.39033847 eV
+  | Electrostatic energy          :        -147.27404504 Ha       -4007.53066640 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00732694 Ha          -0.19937630 eV
+  | Sum of eigenvalues per atom                           :        -635.54285387 eV
+  | Total energy (T->0) per atom                          :       -1076.07842946 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.07842946 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.7991E-08
+  | Change of sum of eigenvalues  :  0.5313E-06 eV
+  | Change of total energy        : -0.7618E-10 eV
+
+  Preliminary charge convergence reached. Turning off preconditioner.
+
+  Electronic self-consistency reached - switching on the force computation.
+
+  End self-consistency iteration #    10       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        6.796 s           6.797 s
+  | Charge density & force component update    :        1.532 s           1.532 s
+  | Density mixing                             :        0.320 s           0.321 s
+  | Hartree multipole update                   :        0.000 s           0.002 s
+  | Hartree multipole summation                :        3.260 s           3.260 s
+  | Integration                                :        1.652 s           1.650 s
+  | Solution of K.-S. eqns.                    :        0.032 s           0.031 s
+  | Total energy evaluation                    :        0.000 s           0.001 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.784 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   11
+
+  Date     :  20191024, Time     :  160953.490
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work        1.520 s, elapsed        1.520 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   1.172396E-13
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.379362E-02
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work       13.212 s, elapsed       13.212 s
+  | RMS charge density error from multipole expansion :   0.103654E-01
+  | Average real-space part of the electrostatic potential :      0.75044680 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work        1.647 s, elapsed        1.647 s
+
+  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
+  Finished Cholesky decomposition
+  | Time :     0.000 s
+  Finished transformation to standard eigenproblem
+  | Time :     0.000 s
+  Starting LAPACK eigensolver
+  Finished solving standard eigenproblem
+  | Time :     0.000 s
+  Finished back-transformation of eigenvectors
+  | Time :     0.000 s
+
+  Obtaining occupation numbers and chemical potential using ELSI.
+  | Chemical potential (Fermi level):    -3.87375170eV
+  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     -9.87602069 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.78395450 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.09206619 eV between HOMO at k-point 1 and LUMO at k-point 202
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.26452467 eV for k_point 1 at    0.500000    0.500000    0.000000 (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.
+
+  Total energy components:
+  | Sum of eigenvalues            :         -46.71154118 Ha       -1271.08570773 eV
+  | XC energy correction          :         -10.40066635 Ha        -283.01653099 eV
+  | XC potential correction       :          13.69450981 Ha         372.64657194 eV
+  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
+  | Hartree energy correction     :          -0.54906163 Ha         -14.94072705 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :         -79.09031086 Ha       -2152.15685893 eV
+  | Total energy, T -> 0          :         -79.09031086 Ha       -2152.15685893 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -79.09031086 Ha       -2152.15685893 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :          78.58440053 Ha        2138.39033848 eV
+  | Electrostatic energy          :        -147.27404504 Ha       -4007.53066641 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :          -0.00732694 Ha          -0.19937630 eV
+  | Sum of eigenvalues per atom                           :        -635.54285386 eV
+  | Total energy (T->0) per atom                          :       -1076.07842946 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy per atom                       :       -1076.07842946 eV
+
+  atomic forces [eV/Ang]:
+  -----------------------
+  atom #    1
+   Hellmann-Feynman              :  0.328927E-12 -0.192745E-13  0.188501E-12
+   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
+   Multipole                     : -0.489832E-14  0.744780E-14 -0.153802E-13
+   Pulay                         :  0.000000E+00  0.000000E+00  0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   1)            :  0.324029E-12 -0.118267E-13  0.173121E-12
+  atom #    2
+   Hellmann-Feynman              : -0.169147E-09  0.213744E-09 -0.301274E-10
+   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
+   Multipole                     : -0.127380E-13 -0.430766E-13  0.146679E-13
+   Pulay                         :  0.000000E+00  0.000000E+00  0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   2)            : -0.169160E-09  0.213701E-09 -0.301127E-10
+
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      :  0.2835E-09
+  | Change of sum of eigenvalues  :  0.9940E-08 eV
+  | Change of total energy        :  0.0000E+00 eV
+  | Change of forces              :  0.1939E-09 eV/A
+
+  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         -14.045147         -382.18789
+      2       2.00000          -6.672387         -181.56490
+      3       2.00000          -1.112086          -30.26141
+      4       2.00000          -0.362937           -9.87602
+      5       2.00000          -0.362937           -9.87602
+      6       2.00000          -0.362937           -9.87602
+      7       0.00000          -0.022472           -0.61150
+      8       0.00000          -0.022472           -0.61150
+      9       0.00000          -0.022472           -0.61150
+     10       0.00000           0.061201            1.66537
+
+  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     -9.87602069 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -2.78395450 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
+
+  ESTIMATED overall HOMO-LUMO gap:      7.09206619 eV between HOMO at k-point 1 and LUMO at k-point 202
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      9.26452467 eV for k_point 1 at    0.500000    0.500000    0.000000 (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.
+
+  End self-consistency iteration #    11       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :       16.432 s          16.433 s
+  | Charge density & force component update    :        1.532 s           1.531 s
+  | Density mixing                             :        0.000 s           0.002 s
+  | Hartree multipole update                   :        0.004 s           0.003 s
+  | Hartree multipole summation                :       13.216 s          13.218 s
+  | Integration                                :        1.648 s           1.647 s
+  | Solution of K.-S. eqns.                    :        0.032 s           0.031 s
+  | Total energy evaluation                    :        0.000 s           0.001 s
+
+  Partial memory accounting:
+  | Current value for overall tracked memory usage on task 0  :           0.784 MB
+  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
+  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
+  Note:  These values currently only include a subset of arrays which are explicitly tracked.
+  The "true" memory usage will be greater.
+------------------------------------------------------------
+  |--------------------------------------------------------------------------
+  | Final ELSI Output
+  |--------------------------------------------------------------------------
+  | ELSI Versioning Information:
+  |   ELSI release date            :                               2017-05-27
+  |   ELSI git commit (abbrev.)    :                                  ebfeac6
+  |   Was git commit modified?     :                                    FALSE
+  |   git commit message (abbrev.) :  Exposed JSON IO subroutines through the
+  |   Source created on hostname   :                          node17.timewarp
+  |   Source created at local date :                               2018-01-24
+  |   Source created at local time :                                 05:47:11
+  |   Name of code calling ELSI    :                                 FHI-aims
+  |   Version of code calling ELSI :                                      N/A
+  |   UUID for this run            :     40D3B4CF-D4D2-4D54-A2A4-22DC3B071DEE
+  | 
+  | Physical Properties
+  |   Number of electrons          :                           0.12000000E+02
+  |   Number of states             :                                       10
+  | 
+  | Matrix Properties
+  |   Matrix format                :                              BLACS_DENSE
+  |   Number of basis functions    :                                       10
+  | 
+  | Computational Details
+  |   Parallel mode                :                              SINGLE_PROC
+  |   Number of MPI tasks          :                                        1
+  |   Solver requested             :                                     ELPA
+  |   Was ELSI changed mid-run?    :                                     TRUE
+  |   Number of ELSI calls         :                                     3120
+  | 
+  | Timings
+  |   Timing Set:        Solver timings
+  |   Number of timings: 3120
+  |      #  system_clock [s]  elsi_tag             user_tag
+  |      1             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |      2             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |      3             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |      4             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |      5             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |      6             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |      7             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |      8             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |      9             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     10             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     11             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     12             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     13             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     14             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     15             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     16             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     17             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     18             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     19             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     20             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     21             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     22             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     23             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     24             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     25             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     26             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     27             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     28             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     29             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     30             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     31             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     32             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     33             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     34             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     35             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     36             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     37             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     38             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     39             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     40             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     41             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     42             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     43             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     44             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     45             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     46             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     47             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     48             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     49             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     50             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     51             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     52             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     53             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     54             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     55             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     56             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     57             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     58             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     59             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     60             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     61             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     62             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     63             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     64             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     65             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     66             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     67             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     68             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     69             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     70             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     71             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     72             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     73             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     74             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     75             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     76             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     77             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     78             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     79             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     80             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     81             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     82             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     83             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     84             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     85             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     86             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     87             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     88             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     89             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     90             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     91             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     92             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     93             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     94             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     95             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     96             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     97             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     98             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |     99             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    100             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    101             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    102             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    103             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    104             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    105             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    106             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    107             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    108             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    109             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    110             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    111             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    112             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    113             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    114             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    115             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    116             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    117             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    118             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    119             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    120             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    121             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    122             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    123             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    124             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    125             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    126             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    127             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    128             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    129             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    130             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    131             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    132             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    133             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    134             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    135             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    136             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    137             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    138             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    139             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    140             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    141             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    142             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    143             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    144             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    145             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    146             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    147             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    148             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    149             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    150             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    151             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    152             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    153             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    154             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    155             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    156             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    157             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    158             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    159             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    160             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    161             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    162             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    163             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    164             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    165             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    166             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    167             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    168             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    169             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    170             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    171             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    172             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    173             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    174             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    175             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    176             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    177             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    178             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    179             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    180             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    181             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    182             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    183             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    184             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    185             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    186             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    187             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    188             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    189             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    190             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    191             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    192             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    193             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    194             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    195             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    196             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    197             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    198             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    199             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |    200             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
+  |   *** TO AVOID EXCESSIVE OUTPUT, ONLY 200 TIMINGS ARE SHOWN. ***
+  |--------------------------------------------------------------------------
+  | ELSI Project (c)  elsi-interchange.org
+  |--------------------------------------------------------------------------
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  -0.168836E-09  0.213689E-09 -0.299396E-10 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -0.519230E-25  0.623076E-25 -0.778845E-26 eV/A
+
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.215215685892915E+04 eV
+  | Total energy corrected        :         -0.215215685892915E+04 eV  <-- do not rely on this value for anything but (periodic) metals
+  | Electronic free energy        :         -0.215215685892915E+04 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |   1          0.847419868476384E-10         -0.106856391674123E-09          0.151429279774415E-10
+  |   2         -0.847419868476385E-10          0.106856391674123E-09         -0.151429279774416E-10
+
+  ------------------------------------ 
+  Start decomposition of the XC Energy 
+  ------------------------------------ 
+  X and C from original XC functional choice 
+  Hartree-Fock Energy :          0.000000000 Ha              0.000000000 eV
+  X Energy            :         -9.595745759 Ha           -261.113527418 eV
+  C Energy            :         -0.804920587 Ha            -21.903003576 eV
+  Total XC Energy     :        -10.400666346 Ha           -283.016530994 eV
+  ------------------------------------ 
+  LDA X and C from self-consistent density 
+  X Energy LDA        :         -9.595745759 Ha           -261.113527418 eV
+  C Energy LDA        :         -0.804920587 Ha            -21.903003576 eV
+  ------------------------------------ 
+  End decomposition of the XC Energy 
+  ------------------------------------ 
+
+------------------------------------------------------------
+
+------------------------------------------------------------------------------
+  Final output of selected total energy values:
+
+  The following output summarizes some interesting total energy values
+  at the end of a run (AFTER all relaxation, molecular dynamics, etc.).
+
+  | Total energy of the DFT / Hartree-Fock s.c.f. calculation      :          -2152.156858929 eV
+  | Final zero-broadening corrected energy (caution - metals only) :          -2152.156858929 eV
+  | For reference only, the value of 1 Hartree used in FHI-aims is :             27.211384500 eV
+
+  Before relying on these values, please be sure to understand exactly which
+  total energy value is referred to by a given number. Different objects may
+  all carry the same name 'total energy'. Definitions:
+
+  Total energy of the DFT / Hartree-Fock s.c.f. calculation:
+  | Note that this energy does not include ANY quantities calculated after the
+  | s.c.f. cycle, in particular not ANY RPA, MP2, etc. many-body perturbation terms.
+
+  Final zero-broadening corrected energy:
+  | For metallic systems only, a broadening of the occupation numbers at the Fermi
+  | level can be extrapolated back to zero broadening by an electron-gas inspired
+  | formula. For all systems that are not real metals, this value can be
+  | meaningless and should be avoided.
+
+------------------------------------------------------------------------------
+  Methods described in the following list of references were used in this FHI-aims run.
+  If you publish the results, please make sure to cite these reference if they apply.
+  FHI-aims is an academic code, and for our developers (often, Ph.D. students
+  and postdocs), scientific credit in the community is essential.
+  Thank you for helping us!
+
+  For any use of FHI-aims, please cite:
+
+    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)
+    http://dx.doi.org/10.1016/j.cpc.2009.06.022
+
+
+  The scalable eigensolver library ELPA was used in your run.
+  ELPA is essential especially for large systems on hundreds or thousands of CPUs.
+  For ELPA, please cite:
+
+    Andreas Marek, Volker Blum, Rainer Johanni, Ville Havu, Bruno Lang,
+    Thomas Auckenthaler, Alexander Heinecke, Hans-Joachim Bungartz, and Hermann Lederer,
+    'The ELPA Library - Scalable Parallel Eigenvalue Solutions
+    for Electronic Structure Theory and Computational Science'
+    The Journal of Physics: Condensed Matter 26, 213201 (2014).
+    http://dx.doi.org/10.1088/0953-8984/26/21/213201
+
+
+  The ELSI infrastructure was used in your run to solve the Kohn-Sham electronic structure.
+  Please check out http://elsi-interchange.org to learn more.
+  If scalability is important for your project, please acknowledge ELSI by citing:
+
+    V. W-z. Yu, F. Corsetti, A. Garcia, W. P. Huhn, M. Jacquelin, W. Jia,
+    B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, A. Vazquez-Mayagoitia,
+    C. Yang, H. Yang, and V. Blum
+    'ELSI: A unified software interface for Kohn-Sham electronic structure solvers'
+    Computer Physics Communications 222, 267-285 (2018).
+    http://dx.doi.org/10.1016/j.cpc.2017.09.007
+
+
+  For the real-space grid partitioning and parallelization used in this calculation, please cite:
+
+    Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler,
+    'Efficient O(N) integration for all-electron electronic structure calculation'
+    'using numerically tabulated basis functions'
+    Journal of Computational Physics 228, 8367-8379 (2009).
+    http://dx.doi.org/10.1016/j.jcp.2009.08.008
+
+  Of course, there are many other important community references, e.g., those cited in the
+  above references. Our list is limited to references that describe implementations in the
+  FHI-aims code. The reason is purely practical (length of this list) - please credit others as well.
+
+------------------------------------------------------------
+          Leaving FHI-aims.
+          Date     :  20191024, Time     :  161009.941
+
+          Computational steps:
+          | Number of self-consistency cycles          :           11
+          | Number of SCF (re)initializations          :            1
+
+          Detailed time accounting                     :  max(cpu_time)    wall_clock(cpu1)
+          | Total time                                 :       99.672 s          99.674 s
+          | Preparation time                           :        0.076 s           0.079 s
+          | Boundary condition initalization           :        0.180 s           0.177 s
+          | Grid partitioning                          :        0.128 s           0.128 s
+          | Preloading free-atom quantities on grid    :        0.008 s           0.006 s
+          | Free-atom superposition energy             :        0.736 s           0.738 s
+          | Total time for integrations                :       20.804 s          20.796 s
+          | Total time for solution of K.-S. equations :        0.368 s           0.372 s
+          | Total time for density & force components  :       16.664 s          16.659 s
+          | Total time for mixing & preconditioning    :        3.308 s           3.315 s
+          | Total time for Hartree multipole update    :        0.028 s           0.025 s
+          | Total time for Hartree multipole sum       :       45.780 s          45.792 s
+          | Total time for total energy evaluation     :        0.000 s           0.005 s
+          | Total time for scaled ZORA corrections     :        0.000 s           0.000 s
+
+          Partial memory accounting:
+          | Residual value for overall tracked memory usage across tasks :           0.000 MB (should be 0.000 MB)
+          | Peak values for overall tracked memory usage (after allocating wave):
+          |   Minimum:        4.928 MB (on task 1)
+          |   Maximum:        4.928 MB (on task 1)
+          |   Average:        4.928 MB
+          | Largest tracked array allocation (hamiltonian_shell):
+          |   Minimum:        2.948 MB (on task 1)
+          |   Maximum:        2.948 MB (on task 1)
+          |   Average:        2.948 MB
+          Note:  These values currently only include a subset of arrays which are explicitly tracked.
+          The "true" memory usage will be greater.
+
+          Have a nice day.
+------------------------------------------------------------
diff --git a/tests/fhi_aims/ref_cell.txt b/tests/fhi_aims/ref_cell.txt
new file mode 100755
index 000000000..bb52477af
--- /dev/null
+++ b/tests/fhi_aims/ref_cell.txt
@@ -0,0 +1,3 @@
+0.00000000        1.79160000        1.79160000
+1.79160000        0.00000000        1.79160000
+1.79160000        1.79160000        0.00000000
diff --git a/tests/fhi_aims/ref_cell_md.txt b/tests/fhi_aims/ref_cell_md.txt
new file mode 100755
index 000000000..24d1c5140
--- /dev/null
+++ b/tests/fhi_aims/ref_cell_md.txt
@@ -0,0 +1,9 @@
+0.00000000        1.79160000        1.79160000
+1.79160000        0.00000000        1.79160000
+1.79160000        1.79160000        0.00000000
+0.00000000        1.79160000        1.79160000
+1.79160000        0.00000000        1.79160000
+1.79160000        1.79160000        0.00000000
+0.00000000        1.79160000        1.79160000
+1.79160000        0.00000000        1.79160000
+1.79160000        1.79160000        0.00000000
diff --git a/tests/fhi_aims/ref_coord.txt b/tests/fhi_aims/ref_coord.txt
new file mode 100755
index 000000000..634d8731f
--- /dev/null
+++ b/tests/fhi_aims/ref_coord.txt
@@ -0,0 +1,2 @@
+0.00000000        0.00000000        0.00000000
+0.89580000        0.89580000        0.89580000
diff --git a/tests/fhi_aims/ref_coord_md.txt b/tests/fhi_aims/ref_coord_md.txt
new file mode 100755
index 000000000..c0add3199
--- /dev/null
+++ b/tests/fhi_aims/ref_coord_md.txt
@@ -0,0 +1,9 @@
+         3.58320000        3.58320000        3.58320000  
+         0.89580000        0.89580000        0.89580000  
+         0.40000000        0.40000000        0.40000000  
+         3.50222351        3.50601928        3.51319338 
+         0.92173079        0.92691422        0.91593153 
+         0.43657050        0.42845732        0.43390272 
+         3.37746616        3.38600461        3.40098702 
+         0.99639481        1.00798449        0.98418168 
+         0.45819981        0.44001977        0.45225848 
diff --git a/tests/fhi_aims/ref_energy_md.txt b/tests/fhi_aims/ref_energy_md.txt
new file mode 100755
index 000000000..c7ba0349f
--- /dev/null
+++ b/tests/fhi_aims/ref_energy_md.txt
@@ -0,0 +1,3 @@
+         -0.355040311891987E+04 
+         -0.358127084086411E+04 
+         -0.359834697555946E+04 
diff --git a/tests/fhi_aims/ref_force.txt b/tests/fhi_aims/ref_force.txt
new file mode 100755
index 000000000..d0ae29c67
--- /dev/null
+++ b/tests/fhi_aims/ref_force.txt
@@ -0,0 +1,2 @@
+ 0.847419868476384E-10         -0.106856391674123E-09          0.151429279774415E-10
+-0.847419868476385E-10          0.106856391674123E-09         -0.151429279774416E-10
diff --git a/tests/fhi_aims/ref_force_md.txt b/tests/fhi_aims/ref_force_md.txt
new file mode 100755
index 000000000..701325733
--- /dev/null
+++ b/tests/fhi_aims/ref_force_md.txt
@@ -0,0 +1,9 @@
+ -0.167475636711612E+03         -0.167475668675202E+03         -0.167475668675069E+03
+  0.690718084177627E+02          0.690718311743235E+02          0.690718311763371E+02
+  0.984038282938491E+02          0.984038375008783E+02          0.984038374987316E+02
+ -0.490556161419930E+02         -0.479946297477436E+02         -0.472840136398612E+02
+  0.707456227254648E+02          0.725207836017670E+02          0.698534043040063E+02
+ -0.216900065834719E+02         -0.245261538540233E+02         -0.225693906641451E+02
+ -0.582066275849215E+01         -0.420132031595585E+01         -0.451106437020071E+01
+  0.354821733828494E+02          0.385966436005136E+02          0.348235537738037E+02
+ -0.296615106243572E+02         -0.343953232845578E+02         -0.303124894036030E+02
diff --git a/tests/gromacs/1h.gro b/tests/gromacs/1h.gro
new file mode 100644
index 000000000..abd2c3d99
--- /dev/null
+++ b/tests/gromacs/1h.gro
@@ -0,0 +1,12 @@
+
+9
+    1SOL      O    1   0.135   0.183   0.341
+    1SOL      H    2   0.177   0.149   0.262
+    1SOL      H    3   0.046   0.149   0.339
+    2SOL      O    4   0.520   0.447   0.111
+    2SOL      H    5   0.567   0.481   0.035
+    2SOL      H    6   0.568   0.481   0.186
+    3SOL      O    7   0.651   0.539   0.335
+    3SOL      H    8   0.653   0.634   0.336
+    3SOL      H    9   0.743   0.512   0.336
+    0.7822838765564372 0.7353572647182051 0.9036518515423753
diff --git a/tests/gromacs/1h.tri.gro b/tests/gromacs/1h.tri.gro
new file mode 100644
index 000000000..83fbbe6fd
--- /dev/null
+++ b/tests/gromacs/1h.tri.gro
@@ -0,0 +1,12 @@
+
+9
+    1SOL      O    1   0.135   0.183   0.341
+    1SOL      H    2   0.177   0.149   0.262
+    1SOL      H    3   0.046   0.149   0.339
+    2SOL      O    4   0.520   0.447   0.111
+    2SOL      H    5   0.567   0.481   0.035
+    2SOL      H    6   0.568   0.481   0.186
+    3SOL      O    7   0.651   0.539   0.335
+    3SOL      H    8   0.653   0.634   0.336
+    3SOL      H    9   0.743   0.512   0.336
+    0.7822838765564372 0.7353572647182051 0.9036518515423753 0.0 0.1 0.2 0.3 0.4 0.5
diff --git a/tests/test_amber_md.py b/tests/test_amber_md.py
new file mode 100644
index 000000000..d61b5c679
--- /dev/null
+++ b/tests/test_amber_md.py
@@ -0,0 +1,23 @@
+import os
+import unittest
+import shutil
+from context import dpdata
+from comp_sys import CompLabeledSys, IsPBC
+
+
+class TestAmberMD(unittest.TestCase, CompLabeledSys, IsPBC):
+    def setUp (self) :
+        self.system_1 = dpdata.LabeledSystem('amber/02_Heat', fmt = 'amber/md')
+        self.system_1.to('deepmd/npy','tmp.deepmd.npy')
+        self.system_2 = dpdata.LabeledSystem('tmp.deepmd.npy', fmt = 'deepmd/npy')
+        self.places = 5
+        self.e_places = 4
+        self.f_places = 6
+        self.v_places = 6
+
+    def tearDown(self) :
+        if os.path.exists('tmp.deepmd.npy'):
+            shutil.rmtree('tmp.deepmd.npy')
+
+if __name__ == '__main__':
+    unittest.main()
diff --git a/tests/test_fhi_md_output.py b/tests/test_fhi_md_output.py
new file mode 100644
index 000000000..2b0751809
--- /dev/null
+++ b/tests/test_fhi_md_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'], ["B","N"])
+
+    def test_atom_numbs(self):
+        self.assertEqual(self.system.data['atom_numbs'], [1,2])
+
+    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.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.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.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.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/out_md', fmt='fhi_aims/md')
+
+if __name__ == '__main__':
+    unittest.main()
diff --git a/tests/test_fhi_output.py b/tests/test_fhi_output.py
new file mode 100644
index 000000000..b1ccb730e
--- /dev/null
+++ b/tests/test_fhi_output.py
@@ -0,0 +1,74 @@
+import os
+import numpy as np
+import unittest
+from context import dpdata
+
+class TestFhi_aims:
+    def test_atom_names(self) :
+        self.assertEqual(self.system.data['atom_names'], ['B','N'])
+    def test_atom_numbs(self) :
+        self.assertEqual(self.system.data['atom_numbs'], [1, 1])
+    def test_atom_types(self) :
+        ref_type = [0,1]
+        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) :
+        cell = np.loadtxt('fhi_aims/ref_cell.txt').flatten()
+        res = self.system.data['cells'][0].flatten()
+        for ii in range(len(cell)):
+            self.assertAlmostEqual(res[ii], cell[ii])
+
+    def test_coord(self) :
+        coord = np.loadtxt('fhi_aims/ref_coord.txt').flatten()
+        res = self.system.data['coords'][0].flatten()
+        for ii in range(len(coord)) :
+            self.assertAlmostEqual(res[ii], float(coord[ii]))
+
+    def test_force(self) :
+        force = np.loadtxt('fhi_aims/ref_force.txt').flatten()
+        res = self.system.data['forces'][0].flatten()
+        for ii in range(len(force)):
+            self.assertAlmostEqual(res[ii], float(force[ii]))
+
+   # def test_viriale(self) :
+   #     toViri = 1
+   #     fp = open('fhi_aims/ref_cell')
+   #     cell = []
+   #     for ii in fp:
+   #         for jj in ii.split():
+   #             cell.append(float(jj))
+   #     cell = np.array(cell)
+   #     cells = cell.reshape(3,3)
+   #     fp.close()
+
+   #     toVol = []
+   #     for ii in cells:
+   #         ### calucate vol
+   #         toVol.append(np.linalg.det(cells))
+
+   #     fp = open('fhi_aims/ref_virial')
+   #     virial = []
+   #     for ii in fp:
+   #         for jj in ii.split():
+   #             virial.append(float(jj) * toViri * toVol[0])
+   #     virial = np.array(virial)
+   #     fp.close()
+   #     res = self.system.data['virials'][0].flatten()
+   #     for ii in range(len(virial)):
+   #         self.assertAlmostEqual(res[ii], float(virial[ii]))
+
+    def test_energy(self) :
+        ref_energy = -0.215215685892915E+04
+        self.assertAlmostEqual(self.system.data['energies'][0], ref_energy,places = 6)
+
+
+class TestFhiOutput(unittest.TestCase, TestFhi_aims):
+
+    def setUp(self):
+        self.system = dpdata.LabeledSystem('fhi_aims/out_scf', fmt = 'fhi_aims/scf')
+
+if __name__ == '__main__':
+    unittest.main()
+
diff --git a/tests/test_gromacs_gro.py b/tests/test_gromacs_gro.py
new file mode 100644
index 000000000..1acb4d27f
--- /dev/null
+++ b/tests/test_gromacs_gro.py
@@ -0,0 +1,46 @@
+import os
+import numpy as np
+import unittest
+from context import dpdata
+
+class TestGromacsGro(unittest.TestCase):
+    def test_read_file(self):
+        system = dpdata.System('gromacs/1h.gro')
+        self.assertEqual(system['atom_names'], ['H', 'O'])
+        self.assertEqual(system['atom_numbs'], [6, 3])
+        for cc,ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]):
+            self.assertEqual(system['atom_types'][cc], ii)
+        self.assertEqual(len(system['cells']), 1)
+        self.assertEqual(len(system['coords']), 1)
+        for ii in range(3):
+            for jj in range(3):
+                if ii != jj:
+                    self.assertAlmostEqual(system['cells'][0][ii][jj], 0)
+        self.assertAlmostEqual(system['cells'][0][0][0], 7.822838765564372)
+        self.assertAlmostEqual(system['cells'][0][1][1], 7.353572647182051)
+        self.assertAlmostEqual(system['cells'][0][2][2], 9.036518515423753)
+        self.assertAlmostEqual(system['coords'][0][8][0], 7.43)
+        self.assertAlmostEqual(system['coords'][0][8][1], 5.12)
+        self.assertAlmostEqual(system['coords'][0][8][2], 3.36)
+
+    def test_read_file_tri(self):
+        system = dpdata.System('gromacs/1h.tri.gro')
+        self.assertEqual(system['atom_names'], ['H', 'O'])
+        self.assertEqual(system['atom_numbs'], [6, 3])
+        for cc,ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]):
+            self.assertEqual(system['atom_types'][cc], ii)
+        self.assertEqual(len(system['cells']), 1)
+        self.assertEqual(len(system['coords']), 1)
+        count = 0
+        for ii in range(3):
+            for jj in range(3):
+                if ii != jj:
+                    self.assertAlmostEqual(system['cells'][0][ii][jj], count)
+                    count += 1
+        self.assertAlmostEqual(system['cells'][0][0][0], 7.822838765564372)
+        self.assertAlmostEqual(system['cells'][0][1][1], 7.353572647182051)
+        self.assertAlmostEqual(system['cells'][0][2][2], 9.036518515423753)
+        self.assertAlmostEqual(system['coords'][0][8][0], 7.43)
+        self.assertAlmostEqual(system['coords'][0][8][1], 5.12)
+        self.assertAlmostEqual(system['coords'][0][8][2], 3.36)
+        system.to('vasp/poscar', 'POSCAR')