From e4953ce28623e38a8211bac82c630061f57c04f8 Mon Sep 17 00:00:00 2001 From: root Date: Fri, 1 Jul 2022 17:55:42 +0800 Subject: [PATCH 1/6] fix a bug, now ck2p/aimd_output can generate virial.raw --- dpdata/cp2k/output.py | 29 ++++++++++++++++++++++++++++- dpdata/cp2k/test.py | 4 ++++ 2 files changed, 32 insertions(+), 1 deletion(-) create mode 100644 dpdata/cp2k/test.py diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 31b29feb6..e8ab48592 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -120,7 +120,22 @@ def handle_single_log_frame(self, lines): print_level_flag = 0 atomic_kinds_pattern = re.compile(r'\s+\d+\. Atomic kind:\s+(?P\S+)') atomic_kinds = [] + stress_sign = 'STRESS' + stress_flag = 0 + stress = [] + for line in lines: + if stress_flag == 3 : + if (line == '\n') : + stress_flag = 0 + else : + stress.append(line.split()[1:4]) + if stress_flag == 2 : + stress_flag = 3 + if stress_flag == 1 : + stress_flag = 2 + if (stress_sign in line): + stress_flag = 1 if force_start_pattern.match(line): force_flag=True if force_end_pattern.match(line): @@ -214,7 +229,18 @@ def handle_single_log_frame(self, lines): #atom_names=list(element_dict.keys()) atom_names=self.atomic_kinds atom_numbs=[] - + + GPa = PressureConversion("eV/angstrom^3", "GPa").value() + if stress: + stress = np.array(stress) + stress = stress.astype('float32') + stress = stress[np.newaxis, :, :] + # stress to virial conversion, default unit in cp2k is GPa + # note the stress is virial = stress * volume + virial = stress * np.linalg.det(self.cell)/GPa + virial = virial.squeeze() + else: + virial = None for ii in element_dict.keys(): atom_numbs.append(element_dict[ii][1]) #print(atom_numbs) @@ -225,6 +251,7 @@ def handle_single_log_frame(self, lines): info_dict['cells'] = np.asarray([self.cell]).astype('float32') info_dict['energies'] = np.asarray([energy]).astype('float32') info_dict['forces'] = np.asarray([forces_list]).astype('float32') + if(virial != None ): info_dict['virials'] = np.asarray([virial]).astype('float32') return info_dict def handle_single_xyz_frame(self, lines): diff --git a/dpdata/cp2k/test.py b/dpdata/cp2k/test.py new file mode 100644 index 000000000..fa83f4a95 --- /dev/null +++ b/dpdata/cp2k/test.py @@ -0,0 +1,4 @@ +#%% + +import os + From a854f7c852cf53e63ccebc91f45d491187de07d0 Mon Sep 17 00:00:00 2001 From: HaungJiameng Date: Fri, 1 Jul 2022 18:57:07 +0800 Subject: [PATCH 2/6] Delete test.py --- dpdata/cp2k/test.py | 4 ---- 1 file changed, 4 deletions(-) delete mode 100644 dpdata/cp2k/test.py diff --git a/dpdata/cp2k/test.py b/dpdata/cp2k/test.py deleted file mode 100644 index fa83f4a95..000000000 --- a/dpdata/cp2k/test.py +++ /dev/null @@ -1,4 +0,0 @@ -#%% - -import os - From ca0bce49c560785cc837d9b62fa14ed3c2595c13 Mon Sep 17 00:00:00 2001 From: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> Date: Sat, 2 Jul 2022 10:17:11 +0800 Subject: [PATCH 3/6] Update output.py Signed-off-by: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> --- dpdata/cp2k/output.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index e8ab48592..95ce2efc0 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -251,7 +251,7 @@ def handle_single_log_frame(self, lines): info_dict['cells'] = np.asarray([self.cell]).astype('float32') info_dict['energies'] = np.asarray([energy]).astype('float32') info_dict['forces'] = np.asarray([forces_list]).astype('float32') - if(virial != None ): info_dict['virials'] = np.asarray([virial]).astype('float32') + if(virial is not None ): info_dict['virials'] = np.asarray([virial]).astype('float32') return info_dict def handle_single_xyz_frame(self, lines): From 87225567381fd2953c0c22a7567e2eafe3d36b63 Mon Sep 17 00:00:00 2001 From: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> Date: Sat, 2 Jul 2022 10:21:22 +0800 Subject: [PATCH 4/6] Update output.py Signed-off-by: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> --- dpdata/cp2k/output.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 95ce2efc0..f91d86045 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -251,7 +251,8 @@ def handle_single_log_frame(self, lines): info_dict['cells'] = np.asarray([self.cell]).astype('float32') info_dict['energies'] = np.asarray([energy]).astype('float32') info_dict['forces'] = np.asarray([forces_list]).astype('float32') - if(virial is not None ): info_dict['virials'] = np.asarray([virial]).astype('float32') + if(virial is not None ): + info_dict['virials'] = np.asarray([virial]).astype('float32') return info_dict def handle_single_xyz_frame(self, lines): From 1ac64782aecdaa8419961e8fe7ce63ebb9ca243a Mon Sep 17 00:00:00 2001 From: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> Date: Wed, 6 Jul 2022 11:21:25 +0800 Subject: [PATCH 5/6] add unittest for aimd_output with stress --- tests/cp2k/aimd_stress/DPGEN-pos-1.xyz | 7 ++ tests/cp2k/aimd_stress/deepmd/box.raw | 1 + tests/cp2k/aimd_stress/deepmd/coord.raw | 1 + tests/cp2k/aimd_stress/deepmd/energy.raw | 1 + tests/cp2k/aimd_stress/deepmd/force.raw | 1 + tests/cp2k/aimd_stress/deepmd/type.raw | 5 + tests/cp2k/aimd_stress/deepmd/type_map.raw | 2 + tests/cp2k/aimd_stress/deepmd/virial.raw | 1 + tests/cp2k/aimd_stress/input.inp | 108 +++++++++++++++++++++ tests/test_cp2k_aimd_output.py | 9 ++ 10 files changed, 136 insertions(+) create mode 100644 tests/cp2k/aimd_stress/DPGEN-pos-1.xyz create mode 100644 tests/cp2k/aimd_stress/deepmd/box.raw create mode 100644 tests/cp2k/aimd_stress/deepmd/coord.raw create mode 100644 tests/cp2k/aimd_stress/deepmd/energy.raw create mode 100644 tests/cp2k/aimd_stress/deepmd/force.raw create mode 100644 tests/cp2k/aimd_stress/deepmd/type.raw create mode 100644 tests/cp2k/aimd_stress/deepmd/type_map.raw create mode 100644 tests/cp2k/aimd_stress/deepmd/virial.raw create mode 100644 tests/cp2k/aimd_stress/input.inp diff --git a/tests/cp2k/aimd_stress/DPGEN-pos-1.xyz b/tests/cp2k/aimd_stress/DPGEN-pos-1.xyz new file mode 100644 index 000000000..6527ded0d --- /dev/null +++ b/tests/cp2k/aimd_stress/DPGEN-pos-1.xyz @@ -0,0 +1,7 @@ + 5 + i = 0, time = 0.000, E = -8.07218972206 + H 5.70191 3.8096 4.38845 + H 4.44601 4.65681 5.38195 + H 4.49216 4.90991 3.57756 + H 5.83825 5.62228 4.61068 + C 5.11666 4.75533 4.46123 diff --git a/tests/cp2k/aimd_stress/deepmd/box.raw b/tests/cp2k/aimd_stress/deepmd/box.raw new file mode 100644 index 000000000..8f2014f0a --- /dev/null +++ b/tests/cp2k/aimd_stress/deepmd/box.raw @@ -0,0 +1 @@ +1.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000000e+01 diff --git a/tests/cp2k/aimd_stress/deepmd/coord.raw b/tests/cp2k/aimd_stress/deepmd/coord.raw new file mode 100644 index 000000000..0ee1d8197 --- /dev/null +++ b/tests/cp2k/aimd_stress/deepmd/coord.raw @@ -0,0 +1 @@ +5.701910018920898438e+00 3.809600114822387695e+00 4.388450145721435547e+00 4.446010112762451172e+00 4.656809806823730469e+00 5.381949901580810547e+00 4.492159843444824219e+00 4.909910202026367188e+00 3.577559947967529297e+00 5.838250160217285156e+00 5.622280120849609375e+00 4.610680103302001953e+00 5.116660118103027344e+00 4.755330085754394531e+00 4.461229801177978516e+00 diff --git a/tests/cp2k/aimd_stress/deepmd/energy.raw b/tests/cp2k/aimd_stress/deepmd/energy.raw new file mode 100644 index 000000000..0cc396e4c --- /dev/null +++ b/tests/cp2k/aimd_stress/deepmd/energy.raw @@ -0,0 +1 @@ +-2.196554718017578125e+02 diff --git a/tests/cp2k/aimd_stress/deepmd/force.raw b/tests/cp2k/aimd_stress/deepmd/force.raw new file mode 100644 index 000000000..346b4953e --- /dev/null +++ b/tests/cp2k/aimd_stress/deepmd/force.raw @@ -0,0 +1 @@ +-2.743706703186035156e-01 4.712709188461303711e-01 -1.367179006338119507e-01 7.652513980865478516e-01 2.514204978942871094e-01 -1.059429287910461426e+00 2.538656070828437805e-02 1.183478906750679016e-02 -1.267343163490295410e-01 -8.532900810241699219e-01 -9.029597043991088867e-01 -1.871660351753234863e-01 3.367811143398284912e-01 1.687173396348953247e-01 1.509592533111572266e+00 diff --git a/tests/cp2k/aimd_stress/deepmd/type.raw b/tests/cp2k/aimd_stress/deepmd/type.raw new file mode 100644 index 000000000..0b21c0d0e --- /dev/null +++ b/tests/cp2k/aimd_stress/deepmd/type.raw @@ -0,0 +1,5 @@ +0 +0 +0 +0 +1 diff --git a/tests/cp2k/aimd_stress/deepmd/type_map.raw b/tests/cp2k/aimd_stress/deepmd/type_map.raw new file mode 100644 index 000000000..35025b8b1 --- /dev/null +++ b/tests/cp2k/aimd_stress/deepmd/type_map.raw @@ -0,0 +1,2 @@ +H +C diff --git a/tests/cp2k/aimd_stress/deepmd/virial.raw b/tests/cp2k/aimd_stress/deepmd/virial.raw new file mode 100644 index 000000000..90c5ec17a --- /dev/null +++ b/tests/cp2k/aimd_stress/deepmd/virial.raw @@ -0,0 +1 @@ +-1.305763244628906250e+00 -5.517681837081909180e-01 5.745944380760192871e-01 -5.517681837081909180e-01 -1.251762151718139648e+00 5.180240049958229065e-02 5.745944380760192871e-01 5.180240049958229065e-02 -8.817730545997619629e-01 diff --git a/tests/cp2k/aimd_stress/input.inp b/tests/cp2k/aimd_stress/input.inp new file mode 100644 index 000000000..83080c328 --- /dev/null +++ b/tests/cp2k/aimd_stress/input.inp @@ -0,0 +1,108 @@ + +&GLOBAL + PRINT_LEVEL medium + WALLTIME 43000 + PROJECT_NAME DPGEN + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + &THERMOSTAT + TYPE NOSE + &END THERMOSTAT + ENSEMBLE NVT + STEPS 3 + TIMESTEP 0.5 + TEMPERATURE 330.0 + &END MD + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &RESTART + BACKUP_COPIES 3 + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION +&FORCE_EVAL + METHOD QS + STRESS_TENSOR ANALYTICAL + &PRINT + &FORCES ON + &END FORCES + &STRESS_TENSOR ON + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 10. 0. 0. + B 0. 10. 0. + C 0. 0. 10. + &END CELL + &COORD + H 5.70191 3.8096 4.38845 + H 4.44601 4.65681 5.38195 + H 4.49216 4.90991 3.57756 + H 5.83825 5.62228 4.61068 + C 5.11666 4.75533 4.46123 + &END COORD + &KIND H + POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH-PBE + &END KIND + &KIND C + POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-GTH-PBE + &END KIND + &END SUBSYS + &DFT + POTENTIAL_FILE_NAME GTH_POTENTIALS + PLUS_U_METHOD MULLIKEN + UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_SET + &MGRID + REL_CUTOFF 60 + NGRIDS 5 + CUTOFF 800 + &END MGRID + &QS + EPS_DEFAULT 1.0E-13 + &END QS + &XC + &VDW_POTENTIAL + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL + REFERENCE_FUNCTIONAL PBE + PARAMETER_FILE_NAME dftd3.dat + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &SCF + EPS_SCF 1e-06 + MAX_SCF 50 + SCF_GUESS RESTART + &OUTER_SCF + EPS_SCF 1e-06 + MAX_SCF 15 + &END OUTER_SCF + &OT + ENERGY_GAP 0.1 + PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER CG + &END OT + &END SCF + &END DFT +&END FORCE_EVAL diff --git a/tests/test_cp2k_aimd_output.py b/tests/test_cp2k_aimd_output.py index 13423e1b0..8e2bdd561 100644 --- a/tests/test_cp2k_aimd_output.py +++ b/tests/test_cp2k_aimd_output.py @@ -15,6 +15,15 @@ def setUp(self): self.f_places = 6 self.v_places = 4 +class TestCp2kAimdStressOutput(unittest.TestCase, CompLabeledSys): + def setUp(self): + self.system_1 = dpdata.LabeledSystem('cp2k/aimd_stress',fmt='cp2k/aimd_output') + self.system_2 = dpdata.LabeledSystem('cp2k/aimd_stress/deepmd', fmt='deepmd/raw') + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + #class TestCp2kAimdRestartOutput(unittest.TestCase, CompLabeledSys): # def setUp(self): # self.system_1 = dpdata.LabeledSystem('cp2k/restart_aimd',fmt='cp2k/aimd_output', restart=True) From 43f5a05fffafaf85bf5b44337208928d9573dcf7 Mon Sep 17 00:00:00 2001 From: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> Date: Wed, 6 Jul 2022 11:35:20 +0800 Subject: [PATCH 6/6] add cp2k.log --- tests/cp2k/aimd_stress/cp2k.log | 1992 +++++++++++++++++++++++++++++++ 1 file changed, 1992 insertions(+) create mode 100644 tests/cp2k/aimd_stress/cp2k.log diff --git a/tests/cp2k/aimd_stress/cp2k.log b/tests/cp2k/aimd_stress/cp2k.log new file mode 100644 index 000000000..1347d0112 --- /dev/null +++ b/tests/cp2k/aimd_stress/cp2k.log @@ -0,0 +1,1992 @@ + DBCSR| CPU Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2022-07-05 23:37:43.696 + ***** ** *** *** ** PROGRAM STARTED ON iZ8vbd1b1rzkp9d3orslghZ + ** **** ****** PROGRAM STARTED BY root + ***** ** ** ** ** PROGRAM PROCESS ID 3252 + **** ** ******* ** PROGRAM STARTED IN /root/aimd_stress_2 + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue 14 Dec 2021 05:21:44 PM CST + CP2K| Program compiled on iZ8vbih924xsqspysxyrdrZ + CP2K| Program compiled for local + CP2K| Data directory path /root/cp2k-7.1/data + CP2K| Input file name input_2.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name DPGEN + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type MD + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 2 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + GLOBAL| CPUID 1003 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 7877092 7877092 7877092 7877092 + MEMORY| MemFree 6431572 6431572 6431572 6431572 + MEMORY| Buffers 42376 42376 42376 42376 + MEMORY| Cached 830288 830288 830288 830288 + MEMORY| Slab 142328 142328 142328 142328 + MEMORY| SReclaimable 71016 71016 71016 71016 + MEMORY| MemLikelyFree 7375252 7375252 7375252 7375252 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 1000.000 + CELL_TOP| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000 + CELL_TOP| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000 + CELL_TOP| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: YES + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 1000.000 + CELL| Vector a [angstrom]: 10.000 0.000 0.000 |a| = 10.000 + CELL| Vector b [angstrom]: 0.000 10.000 0.000 |b| = 10.000 + CELL| Vector c [angstrom]: 0.000 0.000 10.000 |c| = 10.000 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 1000.000 + CELL_REF| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000 + CELL_REF| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000 + CELL_REF| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: YES + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 5 + QS| Density cutoff [a.u.]: 400.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 400.0 + QS| 2) grid level 133.3 + QS| 3) grid level 44.4 + QS| 4) grid level 14.8 + QS| 5) grid level 4.9 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: H Number of atoms: 4 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 2. Atomic kind: C Number of atoms: 1 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 5.605331 0.322515 + 2.113016 0.213043 + 0.769911 -0.209686 + 0.348157 -0.219794 + 0.128212 -0.022789 + + 1 2 3s 5.605331 0.552234 + 2.113016 0.082072 + 0.769911 0.007843 + 0.348157 0.136893 + 0.128212 0.074283 + + 1 3 3px 5.605331 -0.703879 + 2.113016 -0.642521 + 0.769911 -0.374851 + 0.348157 -0.139743 + 0.128212 -0.027849 + 1 3 3py 5.605331 -0.703879 + 2.113016 -0.642521 + 0.769911 -0.374851 + 0.348157 -0.139743 + 0.128212 -0.027849 + 1 3 3pz 5.605331 -0.703879 + 2.113016 -0.642521 + 0.769911 -0.374851 + 0.348157 -0.139743 + 0.128212 -0.027849 + + 1 4 4px 5.605331 -0.480376 + 2.113016 -0.552894 + 0.769911 -0.316145 + 0.348157 0.210505 + 0.128212 0.076095 + 1 4 4py 5.605331 -0.480376 + 2.113016 -0.552894 + 0.769911 -0.316145 + 0.348157 0.210505 + 0.128212 0.076095 + 1 4 4pz 5.605331 -0.480376 + 2.113016 -0.552894 + 0.769911 -0.316145 + 0.348157 0.210505 + 0.128212 0.076095 + + 1 5 4dx2 5.605331 0.640026 + 2.113016 0.274300 + 0.769911 0.446711 + 0.348157 0.028674 + 0.128212 0.029790 + 1 5 4dxy 5.605331 1.108557 + 2.113016 0.475102 + 0.769911 0.773726 + 0.348157 0.049666 + 0.128212 0.051599 + 1 5 4dxz 5.605331 1.108557 + 2.113016 0.475102 + 0.769911 0.773726 + 0.348157 0.049666 + 0.128212 0.051599 + 1 5 4dy2 5.605331 0.640026 + 2.113016 0.274300 + 0.769911 0.446711 + 0.348157 0.028674 + 0.128212 0.029790 + 1 5 4dyz 5.605331 1.108557 + 2.113016 0.475102 + 0.769911 0.773726 + 0.348157 0.049666 + 0.128212 0.051599 + 1 5 4dz2 5.605331 0.640026 + 2.113016 0.274300 + 0.769911 0.446711 + 0.348157 0.028674 + 0.128212 0.029790 + + GTH Potential information for GTH-PBE-q4 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 4.364419 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.338471 -8.803674 1.339211 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.302576 9.622487 + 1 0.291507 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 2 + - Atoms: 5 + - Shell sets: 5 + - Shells: 17 + - Primitive Cartesian functions: 25 + - Cartesian basis functions: 34 + - Spherical basis functions: 33 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 H 1 5.701910 3.809600 4.388450 1.00 1.0079 + 2 1 H 1 4.446010 4.656810 5.381950 1.00 1.0079 + 3 1 H 1 4.492160 4.909910 3.577560 1.00 1.0079 + 4 1 H 1 5.838250 5.622280 4.610680 1.00 1.0079 + 5 2 C 6 5.116660 4.755330 4.461230 4.00 12.0107 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 2 processors + PW_GRID| Real space group dimensions 2 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 400.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -90 89 Points: 180 + PW_GRID| Bounds 3 -90 89 Points: 180 + PW_GRID| Volume element (a.u.^3) 0.1157E-02 Volume (a.u.^3) 6748.3346 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2916000.0 2916000 2916000 + PW_GRID| G-Rays 16200.0 16200 16200 + PW_GRID| Real Space Points 2916000.0 2916000 2916000 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 2 processors + PW_GRID| Real space group dimensions 2 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 133.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -50 49 Points: 100 + PW_GRID| Bounds 2 -50 49 Points: 100 + PW_GRID| Bounds 3 -50 49 Points: 100 + PW_GRID| Volume element (a.u.^3) 0.6748E-02 Volume (a.u.^3) 6748.3346 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 500000.0 500100 499900 + PW_GRID| G-Rays 5000.0 5001 4999 + PW_GRID| Real Space Points 500000.0 500000 500000 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 2 processors + PW_GRID| Real space group dimensions 2 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 44.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -30 29 Points: 60 + PW_GRID| Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 6748.3346 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 108000.0 108060 107940 + PW_GRID| G-Rays 1800.0 1801 1799 + PW_GRID| Real Space Points 108000.0 108000 108000 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 2 processors + PW_GRID| Real space group dimensions 2 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 14.8 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -18 17 Points: 36 + PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 6748.3346 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 23328.0 23364 23292 + PW_GRID| G-Rays 648.0 649 647 + PW_GRID| Real Space Points 23328.0 23328 23328 + + PW_GRID| Information for grid number 5 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 2 processors + PW_GRID| Real space group dimensions 2 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 4.9 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -10 9 Points: 20 + PW_GRID| Bounds 2 -10 9 Points: 20 + PW_GRID| Bounds 3 -10 9 Points: 20 + PW_GRID| Volume element (a.u.^3) 0.8435 Volume (a.u.^3) 6748.3346 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 4000.0 4020 3980 + PW_GRID| G-Rays 200.0 201 199 + PW_GRID| Real Space Points 4000.0 4000 4000 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -90 89 Points: 180 + RS_GRID| Bounds 3 -90 89 Points: 180 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -50 49 Points: 100 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -50 49 Points: 100 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -30 29 Points: 60 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -18 17 Points: 36 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -10 9 Points: 20 + RS_GRID| Bounds 2 -10 9 Points: 20 + RS_GRID| Bounds 3 -10 9 Points: 20 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + MD| Molecular Dynamics Protocol + MD| Ensemble Type NVT + MD| Number of Time Steps 1000 + MD| Time Step [fs] 0.50 + MD| Temperature [K] 330.00 + MD| Temperature tolerance [K] 0.00 + MD| Print MD information every 1 step(s) + MD| File type Print frequency[steps] File names + MD| Coordinates 1 DPGEN-pos-1.xyz + MD| Velocities 1 DPGEN-vel-1.xyz + MD| Energies 1 DPGEN-1.ener + MD| Dump 1 DPGEN-1.restart + + ROT| Rotational Analysis Info + ROT| Principal axes and moments of inertia in atomic units: + ROT| 1 2 3 + ROT| EIGENVALUES 0.216483222E+05 0.220861047E+05 0.223771949E+05 + ROT| X -0.742121006 0.567492132 -0.356663837 + ROT| Y -0.632198167 -0.415866256 0.653743631 + ROT| Z 0.222669912 0.710639105 0.667390570 + ROT| Number of Rotovibrational vectors: 6 + + Calculation of degrees of freedom + Number of atoms: 5 + Number of Intramolecular constraints: 0 + Number of Intermolecular constraints: 0 + Invariants(translation + rotations): 3 + Degrees of freedom: 12 + + + Restraints Information + Number of Intramolecular restraints: 0 + Number of Intermolecular restraints: 0 + + THERMOSTAT| Thermostat Info for PARTICLES + THERMOSTAT| Type of thermostat Nose-Hoover-Chains + THERMOSTAT| Nose-Hoover-Chain length 3 + THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00 + THERMOSTAT| Order of Yoshida integrator 3 + THERMOSTAT| Number of multiple time steps 2 + THERMOSTAT| Initial Potential Energy 0.000000 + THERMOSTAT| Initial Kinetic Energy 0.000523 + THERMOSTAT| End of Thermostat Info for PARTICLES + + ************************** Velocities initialization ************************** + Initial Temperature 330.00 K + COM velocity: -0.000000000000 0.000000000000 0.000000000000 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:280 :: User requested to restart the *** + *** wavefunction from the file named: DPGEN-RESTART.wfn. This file does *** + *** not exist. Please check the existence of the file or change properly *** + *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** + *** using ATOMIC GUESS. *** + + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + + Guess for atomic kind: C + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 4.00 + Total number of electrons 6.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.261814E-01 -5.246264729087 + 2 0.905236E-02 -5.246529568708 + 3 0.681743E-04 -5.246565167452 + 4 0.792828E-08 -5.246565169473 + + Energy components [Hartree] Total Energy :: -5.246565169473 + Band Energy :: -1.058732595430 + Kinetic Energy :: 3.518928170589 + Potential Energy :: -8.765493340062 + Virial (-V/T) :: 2.490955460053 + Core Energy :: -8.429377169956 + XC Energy :: -1.450183342358 + Coulomb Energy :: 4.632995342842 + Total Pseudopotential Energy :: -11.978048809389 + Local Pseudopotential Energy :: -12.816738187351 + Nonlocal Pseudopotential Energy :: 0.838689377962 + Confinement :: 0.297434688432 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.410911 -11.181458 + + 1 1 2.000 -0.118455 -3.223332 + + + Total Electron Density at R=0: 0.001337 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 4 4.000 1.000 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 4 4.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.8 0.16309387 -6.6209144114 -6.62E+00 + 2 OT LS 0.32E+00 3.7 -7.2198029370 + 3 OT CG 0.32E+00 6.8 0.12107594 -7.8257382804 -1.20E+00 + 4 OT LS 0.11E+00 3.7 -7.3032128668 + 5 OT CG 0.11E+00 6.7 0.04314211 -8.0196676671 -1.94E-01 + 6 OT LS 0.18E+00 3.6 -8.0486136263 + 7 OT CG 0.18E+00 6.8 0.02792014 -8.0537532003 -3.41E-02 + 8 OT LS 0.11E+00 3.6 -8.0610511224 + 9 OT CG 0.11E+00 6.8 0.01112340 -8.0654899121 -1.17E-02 + 10 OT LS 0.22E+00 3.6 -8.0682611398 + 11 OT CG 0.22E+00 6.8 0.00902394 -8.0691557190 -3.67E-03 + 12 OT LS 0.24E+00 3.7 -8.0717170193 + 13 OT CG 0.24E+00 6.8 0.00333590 -8.0717260734 -2.57E-03 + 14 OT LS 0.21E+00 3.7 -8.0720288152 + 15 OT CG 0.21E+00 6.8 0.00203883 -8.0720345928 -3.09E-04 + 16 OT LS 0.17E+00 3.7 -8.0721190578 + 17 OT CG 0.17E+00 6.8 0.00127595 -8.0721256454 -9.11E-05 + 18 OT LS 0.21E+00 3.7 -8.0721682500 + 19 OT CG 0.21E+00 6.8 0.00063018 -8.0721699192 -4.43E-05 + 20 OT LS 0.30E+00 3.7 -8.0721841084 + 21 OT CG 0.30E+00 6.8 0.00035028 -8.0721856651 -1.57E-05 + 22 OT LS 0.16E+00 3.7 -8.0721861293 + 23 OT CG 0.16E+00 6.8 0.00019721 -8.0721882207 -2.56E-06 + 24 OT LS 0.19E+00 3.7 -8.0721891785 + 25 OT CG 0.19E+00 6.8 0.00012454 -8.0721892116 -9.91E-07 + 26 OT LS 0.20E+00 3.7 -8.0721896125 + 27 OT CG 0.20E+00 6.8 0.00004540 -8.0721896126 -4.01E-07 + 28 OT LS 0.26E+00 3.7 -8.0721896790 + 29 OT CG 0.26E+00 6.8 0.00003391 -8.0721896833 -7.08E-08 + 30 OT LS 0.19E+00 3.7 -8.0721897082 + 31 OT CG 0.19E+00 6.8 0.00001930 -8.0721897122 -2.88E-08 + 32 OT LS 0.14E+00 3.7 -8.0721897178 + 33 OT CG 0.14E+00 6.8 0.00000727 -8.0721897189 -6.70E-09 + 34 OT LS 0.40E+00 3.7 -8.0721897205 + 35 OT CG 0.40E+00 6.8 0.00000384 -8.0721897217 -2.80E-09 + 36 OT LS 0.13E+00 3.7 -8.0721897207 + 37 OT CG 0.13E+00 6.8 0.00000169 -8.0721897219 -2.44E-10 + 38 OT LS 0.22E+00 3.7 -8.0721897220 + 39 OT CG 0.22E+00 6.9 0.00000135 -8.0721897220 -8.42E-11 + 40 OT LS 0.22E+00 3.7 -8.0721897221 + 41 OT CG 0.22E+00 6.8 0.00000045 -8.0721897221 -5.22E-11 + + *** SCF run converged in 41 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000060488486 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.07548672859658 + Hartree energy: 7.96826798812964 + Exchange-correlation energy: -3.13893926220274 + Dispersion energy: -0.00010201921799 + + Total energy: -8.07218972205243 + + outer SCF iter = 1 RMS gradient = 0.45E-06 energy = -8.0721897221 + outer SCF loop converged in 1 iterations or 41 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.453691 0.453691 0.092619 0.000000 + 2 H 1 0.448827 0.448827 0.102345 -0.000000 + 3 H 1 0.457921 0.457921 0.084159 0.000000 + 4 H 1 0.450156 0.450156 0.099689 -0.000000 + 5 C 2 2.189406 2.189406 -0.378812 0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.275 0.275 0.000 0.450 + 2 H 1 1.000 0.275 0.275 -0.000 0.449 + 3 H 1 1.000 0.274 0.274 0.000 0.452 + 4 H 1 1.000 0.275 0.275 -0.000 0.451 + 5 C 2 4.000 2.897 2.897 0.000 -1.793 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.072189722059207 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00533566 0.00916476 -0.00265874 + 2 1 H 0.01488177 0.00488935 -0.02060262 + 3 1 H 0.00049369 0.00023015 -0.00246459 + 4 1 H -0.01659385 -0.01755977 -0.00363980 + 5 2 C 0.00654935 0.00328103 0.02935690 + SUM OF ATOMIC FORCES -0.00000470 0.00000552 -0.00000885 0.00001144 + + STRESS TENSOR [GPa] + + X Y Z + X -0.20920635 -0.08840301 0.09206018 + Y -0.08840301 -0.20055441 0.00829966 + Z 0.09206018 0.00829966 -0.14127562 + + 1/3 Trace(stress tensor): -1.83678792E-01 + + Det(stress tensor) : -3.24442210E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.32466960 -0.16626336 -0.06010342 + + 0.73585722 -0.23462705 0.63518840 + 0.55049298 0.75351613 -0.35940356 + -0.39429891 0.61413646 0.68364083 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.88428302 0.45035401 + Basis Overlap Stress 0.30664081 0.01935491 + ES + XC Stress -13.86819442 -2661.98970254 + vdW correction (ff) Stress 0.00010142 -0.00000000 + Local Pseudopotential/Core Stress -0.15860983 -0.00299890 + Nonlocal Pseudopotential Stress 0.13961618 0.00136543 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.69616283 -2046.49137977 + Total Stress -0.04213064 -0.00003915 + ============================================================================== + + MD_ENERGIES| Initialization proceeding + + + ******************************** GO CP2K GO! ********************************** + INITIAL POTENTIAL ENERGY[hartree] = -0.807218972206E+01 + INITIAL KINETIC ENERGY[hartree] = 0.627029437971E-02 + INITIAL TEMPERATURE[K] = 330.000 + INITIAL PRESSURE[bar] = -0.165454206941E+04 + INITIAL VOLUME[bohr^3] = 0.674833458309E+04 + INITIAL CELL LNTHS[bohr] = 0.1889726E+02 0.1889726E+02 0.1889726E+02 + INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02 + ******************************** GO CP2K GO! ********************************** + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00089623 -8.0720302895 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0720459055 + 3 OT CG 0.32E+00 7.2 0.00036808 -8.0720765754 -4.63E-05 + 4 OT LS 0.58E+00 3.7 -8.0720848600 + 5 OT CG 0.58E+00 7.2 0.00008180 -8.0720869359 -1.04E-05 + 6 OT LS 0.35E+00 3.7 -8.0720871157 + 7 OT CG 0.35E+00 7.2 0.00002705 -8.0720872463 -3.10E-07 + 8 OT LS 0.43E+00 3.7 -8.0720872867 + 9 OT CG 0.43E+00 7.3 0.00000497 -8.0720872882 -4.19E-08 + 10 OT LS 0.47E+00 3.7 -8.0720872897 + 11 OT CG 0.47E+00 7.2 0.00000090 -8.0720872897 -1.52E-09 + + *** SCF run converged in 11 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000072319341 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.08867770219830 + Hartree energy: 7.95938995450466 + Exchange-correlation energy: -3.14315180438736 + Dispersion energy: -0.00010010297816 + + Total energy: -8.07208728971193 + + outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -8.0720872897 + outer SCF loop converged in 1 iterations or 11 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.452813 0.452813 0.094373 0.000000 + 2 H 1 0.450045 0.450045 0.099911 -0.000000 + 3 H 1 0.459962 0.459962 0.080075 0.000000 + 4 H 1 0.449329 0.449329 0.101342 0.000000 + 5 C 2 2.187851 2.187851 -0.375701 -0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.275 0.275 0.000 0.450 + 2 H 1 1.000 0.275 0.275 -0.000 0.450 + 3 H 1 1.000 0.274 0.274 0.000 0.452 + 4 H 1 1.000 0.275 0.275 -0.000 0.451 + 5 C 2 4.000 2.897 2.897 0.000 -1.793 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.072087289768190 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00629045 0.01003105 -0.00121353 + 2 1 H 0.01360681 0.00493613 -0.01681934 + 3 1 H -0.00477713 0.00281191 -0.01003648 + 4 1 H -0.01940913 -0.01861480 -0.00347912 + 5 2 C 0.01686665 0.00084228 0.03153953 + SUM OF ATOMIC FORCES -0.00000324 0.00000657 -0.00000893 0.00001156 + + STRESS TENSOR [GPa] + + X Y Z + X -0.19993442 -0.10575316 0.11681854 + Y -0.10575316 -0.21120119 -0.01292632 + Z 0.11681854 -0.01292632 -0.05637062 + + 1/3 Trace(stress tensor): -1.55835409E-01 + + Det(stress tensor) : 1.48506701E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.33259904 -0.16240108 0.02749389 + + 0.73785411 0.40653054 0.53879888 + 0.61259237 -0.73849242 -0.28170823 + -0.28337589 -0.53792366 0.79393718 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.88406855 0.44347174 + Basis Overlap Stress 0.30613857 0.01897587 + ES + XC Stress -13.84490052 -2648.41953015 + vdW correction (ff) Stress 0.00009764 -0.00000000 + Local Pseudopotential/Core Stress -0.15864544 -0.00299735 + Nonlocal Pseudopotential Stress 0.13859814 0.00133305 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.67464307 -2036.10773449 + Total Stress -0.03574417 0.00001792 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000028 + y = 0.0000000043 + z = -0.0000000063 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 1 + TIME [fs] = 0.500000 + CONSERVED QUANTITY [hartree] = -0.806539374325E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 295.13 295.13 + ENERGY DRIFT PER ATOM [K] = 0.199562966393E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.807208728977E+01 -0.807208728977E+01 + KINETIC ENERGY [hartree] = 0.616925279965E-02 0.616925279965E-02 + TEMPERATURE [K] = 324.682 324.682 + PRESSURE [bar] = -0.137904500423E+04 -0.137904500423E+04 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00021041 -8.0719292191 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0719300731 + 3 OT CG 0.32E+00 7.2 0.00008134 -8.0719316621 -2.44E-06 + 4 OT LS 0.53E+00 3.7 -8.0719320538 + 5 OT CG 0.53E+00 7.2 0.00002174 -8.0719321291 -4.67E-07 + 6 OT LS 0.32E+00 3.7 -8.0719321399 + 7 OT CG 0.32E+00 7.2 0.00000564 -8.0719321490 -1.99E-08 + 8 OT LS 0.51E+00 3.7 -8.0719321508 + 9 OT CG 0.51E+00 7.2 0.00000080 -8.0719321511 -2.13E-09 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000088971393 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.10699476517380 + Hartree energy: 7.94707489628505 + Exchange-correlation energy: -3.14900153941365 + Dispersion energy: -0.00009740063876 + + Total energy: -8.07193215112240 + + outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -8.0719321511 + outer SCF loop converged in 1 iterations or 9 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.452079 0.452079 0.095842 0.000000 + 2 H 1 0.451671 0.451671 0.096658 0.000000 + 3 H 1 0.461590 0.461590 0.076820 0.000000 + 4 H 1 0.448962 0.448962 0.102075 0.000000 + 5 C 2 2.185698 2.185698 -0.371396 -0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.275 0.275 0.000 0.449 + 2 H 1 1.000 0.275 0.275 0.000 0.451 + 3 H 1 1.000 0.274 0.274 0.000 0.451 + 4 H 1 1.000 0.274 0.274 0.000 0.451 + 5 C 2 4.000 2.897 2.897 0.000 -1.793 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071932151161576 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00677949 0.01010313 0.00020196 + 2 1 H 0.01119260 0.00474772 -0.01170907 + 3 1 H -0.00948857 0.00514666 -0.01706629 + 4 1 H -0.02107859 -0.01833621 -0.00311106 + 5 2 C 0.02615231 -0.00165392 0.03167591 + SUM OF ATOMIC FORCES -0.00000173 0.00000737 -0.00000856 0.00001143 + + STRESS TENSOR [GPa] + + X Y Z + X -0.17902126 -0.11538205 0.13046427 + Y -0.11538205 -0.20621239 -0.03196494 + Z 0.13046427 -0.03196494 0.03372442 + + 1/3 Trace(stress tensor): -1.17169743E-01 + + Det(stress tensor) : 5.45120430E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.32201603 -0.14568866 0.11619547 + + 0.72106150 0.50722777 0.47200667 + 0.66185889 -0.70576653 -0.25265869 + -0.20497101 -0.49458426 0.84461429 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.88548913 0.43810388 + Basis Overlap Stress 0.30518535 0.01850431 + ES + XC Stress -13.81937888 -2633.59483644 + vdW correction (ff) Stress 0.00009313 -0.00000000 + Local Pseudopotential/Core Stress -0.15930746 -0.00302200 + Nonlocal Pseudopotential Stress 0.13808387 0.00131217 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.64983486 -2024.17738065 + Total Stress -0.02687537 0.00006578 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000046 + y = 0.0000000092 + z = -0.0000000125 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 2 + TIME [fs] = 1.000000 + CONSERVED QUANTITY [hartree] = -0.806538959252E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 59.09 177.11 + ENERGY DRIFT PER ATOM [K] = 0.461701872753E+00 0.230850936376E+00 + POTENTIAL ENERGY[hartree] = -0.807193215116E+01 -0.807200972046E+01 + KINETIC ENERGY [hartree] = 0.601653173593E-02 0.609289226779E-02 + TEMPERATURE [K] = 316.645 320.663 + PRESSURE [bar] = -0.996827173891E+03 -0.118793608906E+04 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00012339 -8.0717897104 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0717900073 + 3 OT CG 0.32E+00 7.2 0.00005028 -8.0717906029 -8.93E-07 + 4 OT LS 0.57E+00 3.7 -8.0717907568 + 5 OT CG 0.57E+00 7.3 0.00000810 -8.0717907942 -1.91E-07 + 6 OT LS 0.45E+00 3.7 -8.0717907977 + 7 OT CG 0.45E+00 7.6 0.00000280 -8.0717907980 -3.85E-09 + 8 OT LS 0.35E+00 3.7 -8.0717907984 + 9 OT CG 0.35E+00 7.3 0.00000060 -8.0717907984 -3.62E-10 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000107929964 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.12876853474300 + Hartree energy: 7.93241152261040 + Exchange-correlation energy: -3.15597403322292 + Dispersion energy: -0.00009413959363 + + Total energy: -8.07179079840628 + + outer SCF iter = 1 RMS gradient = 0.60E-06 energy = -8.0717907984 + outer SCF loop converged in 1 iterations or 9 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.451517 0.451517 0.096966 -0.000000 + 2 H 1 0.453645 0.453645 0.092710 0.000000 + 3 H 1 0.462604 0.462604 0.074792 -0.000000 + 4 H 1 0.449097 0.449097 0.101806 0.000000 + 5 C 2 2.183137 2.183137 -0.366274 -0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.276 0.276 -0.000 0.449 + 2 H 1 1.000 0.274 0.274 0.000 0.451 + 3 H 1 1.000 0.275 0.275 -0.000 0.451 + 4 H 1 1.000 0.274 0.274 0.000 0.451 + 5 C 2 4.000 2.897 2.897 -0.000 -1.793 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071790798426767 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00679123 0.00934884 0.00154463 + 2 1 H 0.00767768 0.00432893 -0.00545304 + 3 1 H -0.01303178 0.00708745 -0.02256959 + 4 1 H -0.02152791 -0.01672425 -0.00253265 + 5 2 C 0.03367283 -0.00403308 0.02900321 + SUM OF ATOMIC FORCES -0.00000040 0.00000789 -0.00000744 0.00001085 + + STRESS TENSOR [GPa] + + X Y Z + X -0.14818496 -0.11661027 0.12973363 + Y -0.11661027 -0.18566070 -0.04761087 + Z 0.12973363 -0.04761087 0.12018049 + + 1/3 Trace(stress tensor): -7.12217238E-02 + + Det(stress tensor) : 6.57347783E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.29172514 -0.11607147 0.19413144 + + 0.69667709 0.58594254 0.41389899 + 0.70397579 -0.66942316 -0.23725667 + -0.13805479 -0.45666615 0.87886114 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.88846385 0.43414515 + Basis Overlap Stress 0.30387681 0.01797464 + ES + XC Stress -13.79401212 -2618.89897910 + vdW correction (ff) Stress 0.00008815 -0.00000000 + Local Pseudopotential/Core Stress -0.16055756 -0.00306904 + Nonlocal Pseudopotential Stress 0.13814120 0.00130489 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.62399967 -2011.80021019 + Total Stress -0.01633622 0.00007933 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000053 + y = 0.0000000146 + z = -0.0000000181 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 3 + TIME [fs] = 1.500000 + CONSERVED QUANTITY [hartree] = -0.806538670524E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 59.58 137.93 + ENERGY DRIFT PER ATOM [K] = 0.644048024676E+00 0.368583299143E+00 + POTENTIAL ENERGY[hartree] = -0.807179079843E+01 -0.807193674645E+01 + KINETIC ENERGY [hartree] = 0.587637473442E-02 0.602071975667E-02 + TEMPERATURE [K] = 309.268 316.865 + PRESSURE [bar] = -0.541420643965E+03 -0.972430940694E+03 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 2 + + B(1) = 2.800000 + B(2) = -2.800000 + B(3) = 1.200000 + B(4) = -0.200000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 2 + + B(1) = 2.800000 + B(2) = -2.800000 + B(3) = 1.200000 + B(4) = -0.200000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00009987 -8.0717079417 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0717081362 + 3 OT CG 0.32E+00 7.2 0.00004033 -8.0717085262 -5.84E-07 + 4 OT LS 0.57E+00 3.7 -8.0717086252 + 5 OT CG 0.57E+00 7.2 0.00000610 -8.0717086493 -1.23E-07 + 6 OT LS 0.50E+00 3.7 -8.0717086517 + 7 OT CG 0.50E+00 7.2 0.00000144 -8.0717086517 -2.45E-09 + 8 OT LS 0.38E+00 3.7 -8.0717086518 + 9 OT CG 0.38E+00 7.3 0.00000045 -8.0717086518 -1.04E-10 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000125847873 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.15217757979457 + Hartree energy: 7.91660095475947 + Exchange-correlation energy: -3.16349409182858 + Dispersion energy: -0.00009059079067 + + Total energy: -8.07170865182925 + + outer SCF iter = 1 RMS gradient = 0.45E-06 energy = -8.0717086518 + outer SCF loop converged in 1 iterations or 9 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.451154 0.451154 0.097691 -0.000000 + 2 H 1 0.455861 0.455861 0.088278 0.000000 + 3 H 1 0.462856 0.462856 0.074287 0.000000 + 4 H 1 0.449755 0.449755 0.100491 -0.000000 + 5 C 2 2.180373 2.180373 -0.360747 -0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.276 0.276 -0.000 0.449 + 2 H 1 1.000 0.274 0.274 0.000 0.452 + 3 H 1 1.000 0.275 0.275 0.000 0.450 + 4 H 1 1.000 0.274 0.274 -0.000 0.452 + 5 C 2 4.000 2.897 2.897 0.000 -1.793 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071708651839092 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00634389 0.00778557 0.00277275 + 2 1 H 0.00321251 0.00370659 0.00162416 + 3 1 H -0.01492511 0.00854274 -0.02565037 + 4 1 H -0.02069741 -0.01379307 -0.00174622 + 5 2 C 0.03875448 -0.00623366 0.02299424 + SUM OF ATOMIC FORCES 0.00000059 0.00000818 -0.00000545 0.00000985 + + STRESS TENSOR [GPa] + + X Y Z + X -0.10935324 -0.10924270 0.11298241 + Y -0.10924270 -0.15024316 -0.05897775 + Z 0.11298241 -0.05897775 0.19386955 + + 1/3 Trace(stress tensor): -2.19089509E-02 + + Det(stress tensor) : 4.62565716E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.24289066 -0.07540270 0.25256650 + + 0.66761483 0.65589029 0.35227597 + 0.74095410 -0.63151371 -0.22842387 + -0.07264611 -0.41351948 0.90759252 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.89277597 0.43134742 + Basis Overlap Stress 0.30232203 0.01742148 + ES + XC Stress -13.77103069 -2605.60987462 + vdW correction (ff) Stress 0.00008301 -0.00000000 + Local Pseudopotential/Core Stress -0.16231382 -0.00313305 + Nonlocal Pseudopotential Stress 0.13879012 0.00131219 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.59937338 -2000.04720795 + Total Stress -0.00502528 0.00005582 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000052 + y = 0.0000000203 + z = -0.0000000227 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 4 + TIME [fs] = 2.000000 + CONSERVED QUANTITY [hartree] = -0.806538756167E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 59.09 118.22 + ENERGY DRIFT PER ATOM [K] = 0.589960350717E+00 0.423927562036E+00 + POTENTIAL ENERGY[hartree] = -0.807170865184E+01 -0.807187972280E+01 + KINETIC ENERGY [hartree] = 0.579171218691E-02 0.596346786423E-02 + TEMPERATURE [K] = 304.813 313.852 + PRESSURE [bar] = -0.507536282150E+02 -0.742011612574E+03 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00008550 -8.0716734880 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0716736302 + 3 OT CG 0.32E+00 7.2 0.00003410 -8.0716739109 -4.23E-07 + 4 OT LS 0.57E+00 3.7 -8.0716739813 + 5 OT CG 0.57E+00 7.2 0.00000620 -8.0716739977 -8.69E-08 + 6 OT LS 0.39E+00 3.7 -8.0716739993 + 7 OT CG 0.39E+00 7.2 0.00000222 -8.0716739997 -1.98E-09 + 8 OT LS 0.39E+00 3.7 -8.0716740000 + 9 OT CG 0.39E+00 7.2 0.00000042 -8.0716740000 -2.51E-10 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000140576241 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.17539939040593 + Hartree energy: 7.90088986183626 + Exchange-correlation energy: -3.17097385434427 + Dispersion energy: -0.00008704138175 + + Total energy: -8.07167399996420 + + outer SCF iter = 1 RMS gradient = 0.42E-06 energy = -8.0716740000 + outer SCF loop converged in 1 iterations or 9 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.451009 0.451009 0.097981 -0.000000 + 2 H 1 0.458168 0.458168 0.083664 0.000000 + 3 H 1 0.462297 0.462297 0.075406 -0.000000 + 4 H 1 0.450927 0.450927 0.098145 -0.000000 + 5 C 2 2.177599 2.177599 -0.355197 0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.276 0.276 -0.000 0.448 + 2 H 1 1.000 0.274 0.274 0.000 0.452 + 3 H 1 1.000 0.275 0.275 -0.000 0.450 + 4 H 1 1.000 0.274 0.274 0.000 0.452 + 5 C 2 4.000 2.897 2.897 0.000 -1.794 + + Total Charge 0.009 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071673999974598 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00548291 0.00547809 0.00384892 + 2 1 H -0.00188710 0.00293851 0.00901234 + 3 1 H -0.01496202 0.00949688 -0.02576096 + 4 1 H -0.01855003 -0.00957821 -0.00076125 + 5 2 C 0.04088326 -0.00832688 0.01365835 + SUM OF ATOMIC FORCES 0.00000119 0.00000839 -0.00000261 0.00000887 + + STRESS TENSOR [GPa] + + X Y Z + X -0.06453397 -0.09368442 0.08124742 + Y -0.09368442 -0.10129148 -0.06558003 + Z 0.08124742 -0.06558003 0.24685428 + + 1/3 Trace(stress tensor): 2.70096077E-02 + + Det(stress tensor) : 1.39156260E-03 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.17838552 -0.02721581 0.28663015 + + 0.63653822 0.72011263 0.27614653 + 0.77124051 -0.59557661 -0.22466994 + -0.00267875 -0.35598639 0.93448730 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.89808782 0.42935556 + Basis Overlap Stress 0.30064467 0.01687745 + ES + XC Stress -13.75223766 -2594.74559376 + vdW correction (ff) Stress 0.00007798 -0.00000000 + Local Pseudopotential/Core Stress -0.16445351 -0.00320720 + Nonlocal Pseudopotential Stress 0.13999780 0.00133371 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.57788290 -1989.82635409 + Total Stress 0.00619523 0.00001679 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000046 + y = 0.0000000261 + z = -0.0000000255 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 5 + TIME [fs] = 2.500000 + CONSERVED QUANTITY [hartree] = -0.806539275296E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 59.16 106.41 + ENERGY DRIFT PER ATOM [K] = 0.262104991279E+00 0.391563047885E+00 + POTENTIAL ENERGY[hartree] = -0.807167399997E+01 -0.807183857823E+01 + KINETIC ENERGY [hartree] = 0.575022752687E-02 0.592081979676E-02 + TEMPERATURE [K] = 302.629 311.607 + PRESSURE [bar] = 0.437226207820E+03 -0.506164048495E+03 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00008079 -8.0716102991 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0716104254 + 3 OT CG 0.32E+00 7.3 0.00003132 -8.0716106658 -3.67E-07 + 4 OT LS 0.55E+00 3.7 -8.0716107246 + 5 OT CG 0.55E+00 7.2 0.00000733 -8.0716107372 -7.14E-08 + 6 OT LS 0.34E+00 3.7 -8.0716107386 + 7 OT CG 0.34E+00 7.2 0.00000221 -8.0716107396 -2.39E-09 + 8 OT LS 0.45E+00 3.7 -8.0716107398 + 9 OT CG 0.45E+00 7.3 0.00000038 -8.0716107398 -2.92E-10 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 8.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000152630999 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.19682807684245 + Hartree energy: 7.88642027462534 + Exchange-correlation energy: -3.17787308713513 + Dispersion energy: -0.00008376824955 + + Total energy: -8.07161073984968 + + outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -8.0716107398 + outer SCF loop converged in 1 iterations or 9 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.451091 0.451091 0.097817 -0.000000 + 2 H 1 0.460373 0.460373 0.079253 -0.000000 + 3 H 1 0.460976 0.460976 0.078047 -0.000000 + 4 H 1 0.452575 0.452575 0.094850 0.000000 + 5 C 2 2.174984 2.174984 -0.349967 0.000000 + # Total charge and spin 4.000000 4.000000 0.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.276 0.276 -0.000 0.448 + 2 H 1 1.000 0.274 0.274 -0.000 0.452 + 3 H 1 1.000 0.275 0.275 -0.000 0.450 + 4 H 1 1.000 0.274 0.274 0.000 0.452 + 5 C 2 4.000 2.897 2.897 0.000 -1.794 + + Total Charge 0.008 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071610739858430 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00428043 0.00254224 0.00474594 + 2 1 H -0.00710461 0.00211933 0.01600959 + 3 1 H -0.01327808 0.01000580 -0.02287865 + 4 1 H -0.01510172 -0.00416799 0.00040262 + 5 2 C 0.03976626 -0.01049068 0.00172139 + SUM OF ATOMIC FORCES 0.00000142 0.00000870 0.00000088 0.00000886 + + STRESS TENSOR [GPa] + + X Y Z + X -0.01608144 -0.07103506 0.03869385 + Y -0.07103506 -0.04095203 -0.06731724 + Z 0.03869385 -0.06731724 0.27368354 + + 1/3 Trace(stress tensor): 7.22166908E-02 + + Det(stress tensor) : -6.96514772E-04 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.10272077 0.02286886 0.29650199 + + 0.61101232 0.77308379 0.17030972 + 0.78776161 -0.57257672 -0.22712894 + 0.07807433 -0.27294204 0.95885716 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 0.90397791 0.42776680 + Basis Overlap Stress 0.29897585 0.01637037 + ES + XC Stress -13.73889554 -2587.00681303 + vdW correction (ff) Stress 0.00007331 -0.00000000 + Local Pseudopotential/Core Stress -0.16682045 -0.00328370 + Nonlocal Pseudopotential Stress 0.14168323 0.00136771 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -12.56100570 -1981.82203486 + Total Stress 0.01656443 -0.00000841 + ============================================================================== + + Centre of mass motion (COM): x = -0.0000000037 + y = 0.0000000322 + z = -0.0000000261 + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 6 + TIME [fs] = 3.000000 + CONSERVED QUANTITY [hartree] = -0.806539985659E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 59.18 98.54 + ENERGY DRIFT PER ATOM [K] = -0.186524742344E+00 0.295215082847E+00 + POTENTIAL ENERGY[hartree] = -0.807161073986E+01 -0.807180060517E+01 + KINETIC ENERGY [hartree] = 0.567823850684E-02 0.588038958177E-02 + TEMPERATURE [K] = 298.841 309.480 + PRESSURE [bar] = 0.887204680984E+03 -0.273935926915E+03 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 6.0 0.00007768 -8.0714146600 -8.07E+00 + 2 OT LS 0.32E+00 3.7 -8.0714147760