From 7866e5b0ede5341dcebc220a49d3470df8f23101 Mon Sep 17 00:00:00 2001 From: robinzyb <38876805+robinzyb@users.noreply.github.com> Date: Fri, 12 Apr 2024 12:43:27 +0200 Subject: [PATCH 1/2] enhance for parsing restart md files --- cp2kdata/block_parser/cells.py | 2 + cp2kdata/dpdata_plugin.py | 6 +- cp2kdata/output.py | 49 +- docs/dpdata_plugin.md | 45 +- tests/test_dpdata/test_labeledsys.py | 5 +- .../v2023.1/aimd_npt_f/deepmd/set.000/box.npy | Bin 416 -> 416 bytes .../Li-LiFSI-DME-1-1-1.ener | 6 + .../Li-LiFSI-DME-1-1-frc-1.xyz | 5380 +++++ .../Li-LiFSI-DME-1-1-pos-1.xyz | 5380 +++++ .../aimd_npt_i_restart/Li-LiFSI-DME-1-1.inp | 1254 ++ .../aimd_npt_i_restart/deepmd/set.000/box.npy | Bin 0 -> 488 bytes .../deepmd/set.000/coord.npy | Bin 0 -> 129008 bytes .../deepmd/set.000/energy.npy | Bin 0 -> 168 bytes .../deepmd/set.000/force.npy | Bin 0 -> 129008 bytes .../aimd_npt_i_restart/deepmd/type.raw | 1074 + .../aimd_npt_i_restart/deepmd/type_map.raw | 7 + .../v2024.1/aimd_npt_i_restart/output | 16895 ++++++++++++++++ 17 files changed, 30075 insertions(+), 28 deletions(-) create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/Li-LiFSI-DME-1-1-1.ener create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/Li-LiFSI-DME-1-1-frc-1.xyz create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/Li-LiFSI-DME-1-1-pos-1.xyz create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/Li-LiFSI-DME-1-1.inp create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/deepmd/set.000/box.npy create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/deepmd/set.000/coord.npy create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/deepmd/set.000/energy.npy create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/deepmd/set.000/force.npy create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/deepmd/type.raw create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/deepmd/type_map.raw create mode 100644 tests/test_dpdata/v2024.1/aimd_npt_i_restart/output diff --git a/cp2kdata/block_parser/cells.py b/cp2kdata/block_parser/cells.py index 8d06498..3f898e8 100644 --- a/cp2kdata/block_parser/cells.py +++ b/cp2kdata/block_parser/cells.py @@ -115,6 +115,7 @@ def parse_all_md_cells(output_file: List[str], # convert bohr to angstrom cell[:3] = cell[:3] * au2A # make sure cell length are in angstrom and cell angles are in degree before sent to cellpar_to_cell + #TODO: replace this cellpar_to_cell with more accurate functions in the future cell = cellpar_to_cell(cell) all_md_cells.append(cell) else: @@ -130,6 +131,7 @@ def parse_all_md_cells(output_file: List[str], # convert bohr to angstrom cell[:3] = cell[:3] * au2A # make sure cell length are in angstrom and cell angles are in degree before sent to cellpar_to_cell + #TODO: replace this cellpar_to_cell with more accurate functions in the future cell = cellpar_to_cell(cell) all_md_cells.append(cell) diff --git a/cp2kdata/dpdata_plugin.py b/cp2kdata/dpdata_plugin.py index e5288b2..0647d9d 100644 --- a/cp2kdata/dpdata_plugin.py +++ b/cp2kdata/dpdata_plugin.py @@ -72,7 +72,7 @@ def from_labeled_system(self, file_name, **kwargs): @Format.register("cp2k/aimd_output") @Format.register("cp2kdata/md") class CP2KMDFormat(Format): - def from_labeled_system(self, file_name, **kwargs): + def from_labeled_system(self, file_name, restart: bool=None, **kwargs): # -- Set Basic Parameters -- path_prefix = file_name # in cp2k md, file_name is directory name. @@ -84,7 +84,9 @@ def from_labeled_system(self, file_name, **kwargs): print(WRAPPER) cp2kmd = Cp2kOutput(output_file=cp2k_output_name, - run_type="MD", path_prefix=path_prefix) + run_type="MD", + path_prefix=path_prefix, + restart=restart) num_frames = cp2kmd.get_num_frames() diff --git a/cp2kdata/output.py b/cp2kdata/output.py index b64a864..ab3a9b5 100644 --- a/cp2kdata/output.py +++ b/cp2kdata/output.py @@ -440,21 +440,21 @@ def parse_md(self): "------------------\n" ) - WARNING_MSG = "cp2kdata obtains more than one initial cell from the output file, \ - please check if your output file has duplicated header information." cell_file_list = glob.glob(os.path.join(self.path_prefix, "*.cell")) if (self.md_info.ensemble_type == "NVT") or \ (self.md_info.ensemble_type == "NVE") or \ - (self.md_info.ensemble_type == "REFTRAJ"): + (self.md_info.ensemble_type == "REFTRAJ"): # not ture REFTRAJ also contrains different cell? if cell_file_list: self.all_cells = parse_md_cell(cell_file_list[0]) elif self.filename: format_logger(info="Cells", filename=self.filename) print(WARNING_MSG_PARSE_CELL_FROM_OUTPUT) + + #self.organize_md_cell() # parse the first cell first_cell = parse_all_cells(self.output_file) - assert first_cell.shape == (1, 3, 3), WARNING_MSG + assert first_cell.shape == (1, 3, 3) self.all_cells = first_cell self.all_cells = np.repeat( self.all_cells, repeats=self.num_frames, axis=0) @@ -466,15 +466,8 @@ def parse_md(self): elif self.filename: format_logger(info="Cells", filename=self.filename) print(WARNING_MSG_PARSE_CELL_FROM_OUTPUT) - # only parse the first cell - first_cell = parse_all_cells(self.output_file) - assert first_cell.shape == (1, 3, 3), WARNING_MSG - # parse the rest of the cells - self.all_cells = parse_all_md_cells(self.output_file, - cp2k_info=self.cp2k_info) - # prepend the first cell - self.all_cells = np.insert( - self.all_cells, 0, first_cell[0], axis=0) + + self.organize_md_cell() elif (self.md_info.ensemble_type == "NPT_I"): if cell_file_list: @@ -482,21 +475,31 @@ def parse_md(self): elif self.filename: format_logger(info="Cells", filename=self.filename) print(WARNING_MSG_PARSE_CELL_FROM_OUTPUT) - # only parse the first cell - first_cell = parse_all_cells(self.output_file) - assert first_cell.shape == (1, 3, 3), WARNING_MSG - # parse the rest of the cells - self.all_cells = parse_all_md_cells(self.output_file, - cp2k_info=self.cp2k_info, - init_cell_info=first_cell[0]) - # prepend the first cell - self.all_cells = np.insert( - self.all_cells, 0, first_cell[0], axis=0) + + self.organize_md_cell() self.init_atomic_coordinates, self.atom_kind_list, self.chemical_symbols = parse_init_atomic_coordinates( self.output_file) self.atomic_kind = parse_atomic_kinds(self.output_file) + def organize_md_cell(self): + # whether reserve the first cell is determined by the restart + + WARNING_MSG = "cp2kdata obtains more than one initial cell from the output file, \ + please check if your output file has duplicated header information." + + # only parse the first cell + first_cell = parse_all_cells(self.output_file) + assert first_cell.shape == (1, 3, 3), WARNING_MSG + # parse the rest of the cells + self.all_cells = parse_all_md_cells(self.output_file, + cp2k_info=self.cp2k_info, + init_cell_info=first_cell[0]) + # prepend the first cell + if self.cp2k_info.restart is not True: + self.all_cells = np.insert( + self.all_cells, 0, first_cell[0], axis=0) + @staticmethod def get_global_info(run_type=None, filename=None): if filename: diff --git a/docs/dpdata_plugin.md b/docs/dpdata_plugin.md index efa86a7..e0ab587 100644 --- a/docs/dpdata_plugin.md +++ b/docs/dpdata_plugin.md @@ -4,6 +4,8 @@ For instructions on how to use `dpdata`, please refer to the official repository: https://github.com/deepmodeling/dpdata. +In the following, we provide two exmples that demonstrate how to use `Cp2kData` with `dpdata` to parse data from CP2K simulations in specified formats. + Currently, `CP2KData` supports two formats for use with `dpdata`: 1. `cp2kdata/e_f` format for parsing `ENERGY_FORCE` outputs. @@ -93,4 +95,45 @@ Currently, `CP2KData` supports two formats for use with `dpdata`: &END MOTION ``` -These examples demonstrate how to use `Cp2kData` with `dpdata` to parse and work with data from CP2K simulations in the specified formats. + + In some cases, cp2k md simulations are restarted from `-1.restart` file in which the initial structure will not be evaluated again. + Therefore, the initial cell information should not be parsed again. Otherwise, the number of frames for cells is inconsistent with those for `poses`, `forces`, and `energies`. + Cp2kdata can automatically check whether the simulations are restarted or not through the header information of output: + ``` + ******************************************************************************* + * RESTART INFORMATION * + ******************************************************************************* + * * + * RESTART FILE NAME: bivo4-water-1.restart * + * * + * RESTARTED QUANTITIES: * + * CELL * + * COORDINATES * + * RANDOM NUMBER GENERATOR * + * VELOCITIES * + * MD COUNTERS * + * MD AVERAGES * + * PARTICLE THERMOSTAT * + * REAL TIME PROPAGATION * + * PINT BEAD POSITIONS * + * PINT BEAD VELOCITIES * + * PINT NOSE THERMOSTAT * + * PINT GLE THERMOSTAT * + * HELIUM BEAD POSITIONS * + * HELIUM PERMUTATION STATE * + * HELIUM FORCES ON SOLUTE * + * HELIUM RNG STATE * + ******************************************************************************* + ``` + if the simulations are restarted using: + ```cp2k + &EXT_RESTART + RESTART_FILE_NAME Li-LiFSI-DME-1-2-1.restart + &END EXT_RESTART + ``` + In case your restarted output doesn't have the above header, you can explicitly tell the cp2kdata/dpdata by setting `restart=True`, + ```python + # restart = True in case the output doesn't contains header + dp = dpdata.LabeledSystem(cp2kmd_dir, cp2k_output_name=cp2kmd_output_name, fmt="cp2kdata/md", restart=True) + ``` + diff --git a/tests/test_dpdata/test_labeledsys.py b/tests/test_dpdata/test_labeledsys.py index bb1fdb3..34e7858 100644 --- a/tests/test_dpdata/test_labeledsys.py +++ b/tests/test_dpdata/test_labeledsys.py @@ -20,7 +20,8 @@ "tests/test_dpdata/v2022.1/aimd", "tests/test_dpdata/v2022.2/aimd_npt_i", "tests/test_dpdata/v2023.1/aimd_nvt", - "tests/test_dpdata/v2023.1/aimd_npt_f" + "tests/test_dpdata/v2023.1/aimd_npt_f", + "tests/test_dpdata/v2024.1/aimd_npt_i_restart" ] e_f_dpdata_list = [ @@ -97,7 +98,7 @@ def test_cell(self, cp2k_and_ref): if not cp2k_and_ref[0].nopbc and not cp2k_and_ref[1].nopbc: np.testing.assert_almost_equal(cp2k_and_ref[0].data['cells'], cp2k_and_ref[1].data['cells'], - decimal = 6, + decimal = 4, err_msg = 'cell failed') def test_coord(self, cp2k_and_ref): diff --git a/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/box.npy b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/box.npy index 7ec5d331933d22b2cb1433fdbad6f4112ff814e6..d6e1db0b5b2e59228bc1f8960297baea05e10f73 100644 GIT binary patch delta 224 zcmZ3$ynuPaiTb8@OA?Y=bR8JbfY#SF0Y%2o?d9*S>NE&bfXlD%3AlSV@sqtPr!kY? zi4XPy>3I@I&ucmqoNR9OYQr?=tL2C8RX}srGQL)fKr-iPdh*{xiJv0vzXkJDngR_v z8vikRKF}bxUs>l}Ixr1d_nBMxEYP3>lkOE3AQ@y;rDbsj=%8$6gJ-rN2TflVxCUqr E00XT?@&Et; delta 224 zcmZ3$ynuPaiTZiZza%EL=sGZ)QJg@2S$v?i;s}0kf>KBVffx@0Ko+T_5Z- LUTl8x4rmSlY@bO< diff --git a/tests/test_dpdata/v2024.1/aimd_npt_i_restart/Li-LiFSI-DME-1-1-1.ener b/tests/test_dpdata/v2024.1/aimd_npt_i_restart/Li-LiFSI-DME-1-1-1.ener new file mode 100644 index 0000000..6883a86 --- /dev/null +++ b/tests/test_dpdata/v2024.1/aimd_npt_i_restart/Li-LiFSI-DME-1-1-1.ener @@ -0,0 +1,6 @@ +# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] + 6 6.000000 3.618561712 709.941006762 -8580.312466062 -8576.705940797 1856.756846905 + 7 7.000000 3.774142332 740.465030228 -8580.480831882 -8576.708048669 160.384975910 + 8 8.000000 3.861779396 757.658918417 -8580.592783729 -8576.709931201 119.853107214 + 9 9.000000 3.897660921 764.698667254 -8580.627119159 -8576.708212095 120.193082809 + 10 10.000000 3.863355283 757.968098316 -8580.607578460 -8576.707023605 120.599007130 diff --git a/tests/test_dpdata/v2024.1/aimd_npt_i_restart/Li-LiFSI-DME-1-1-frc-1.xyz b/tests/test_dpdata/v2024.1/aimd_npt_i_restart/Li-LiFSI-DME-1-1-frc-1.xyz new file mode 100644 index 0000000..355ba08 --- /dev/null +++ b/tests/test_dpdata/v2024.1/aimd_npt_i_restart/Li-LiFSI-DME-1-1-frc-1.xyz @@ -0,0 +1,5380 @@ + 1074 + i = 6, time = 6.000, E = -8580.3124660623 + Li 0.0001662655 0.0007695470 -0.0022451218 + Li 0.0008941821 0.0008891921 -0.0021579700 + Li 0.0004251975 0.0011623783 -0.0030805855 + Li 0.0003531925 -0.0017240771 -0.0040449601 + Li -0.0001801315 -0.0002784166 -0.0016557921 + Li 0.0000546752 0.0000987187 -0.0026997197 + Li -0.0002183128 -0.0008208035 0.0000919753 + Li 0.0008458086 0.0005925816 -0.0017398383 + Li -0.0003177977 0.0007551457 -0.0022017744 + Li -0.0008581734 0.0009091001 -0.0019800558 + Li -0.0013252186 -0.0000207784 -0.0031363635 + Li 0.0002437549 -0.0013062085 -0.0022305079 + Li -0.0010233648 0.0005366557 -0.0031639360 + Li 0.0001815057 -0.0005332413 -0.0029237717 + Li -0.0015118890 0.0000528165 -0.0055171820 + Li -0.0010568068 0.0001157796 -0.0037942982 + Li 0.0008045555 -0.0011146213 -0.0038575434 + Li -0.0004788225 -0.0008080805 -0.0052377507 + Li 0.0001895238 0.0006859934 -0.0020612220 + Li 0.0000422341 0.0006200888 -0.0021324915 + Li -0.0004330583 -0.0021537111 -0.0016520740 + Li 0.0000754283 0.0002944227 -0.0045449748 + Li -0.0001894523 0.0002314985 0.0008037937 + Li -0.0001784117 -0.0004463570 -0.0018788704 + Li -0.0004543144 0.0006525923 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26.59422578 + F 9.42838307 11.58998149 25.17670644 + F 8.52115321 10.84704795 29.93375373 + N 14.01231577 1.25458675 26.83040664 + S 13.19192513 1.34142597 25.33777832 + S 14.85190704 21.62580273 27.15255040 + O 15.93259716 0.00960032 28.09770801 + O 14.92914595 20.66075279 26.08973651 + O 13.98329663 2.18101724 24.29623807 + O 12.69009043 0.07723891 24.88669023 + F 11.78307876 1.67918254 25.98206582 + F 13.70336015 21.20120694 28.23707208 + &END COORD +# &VELOCITY #You can set initial atomic velocities in this section +# &END VELOCITY + &KIND Li + ELEMENT Li + BASIS_SET DZVP-MOLOPT-SR-GTH-q3 + POTENTIAL GTH-PBE + &END KIND + &KIND C + ELEMENT C + BASIS_SET DZVP-MOLOPT-SR-GTH-q4 + POTENTIAL GTH-PBE + &END KIND + &KIND O + ELEMENT O + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE + &END KIND + &KIND H + ELEMENT H + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE + &END KIND + &KIND N + ELEMENT N + BASIS_SET DZVP-MOLOPT-SR-GTH-q5 + POTENTIAL GTH-PBE + &END KIND + &KIND S + ELEMENT S + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE + &END KIND + &KIND F + ELEMENT F + BASIS_SET DZVP-MOLOPT-SR-GTH-q7 + POTENTIAL GTH-PBE + &END KIND + &END SUBSYS + + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL +# WFN_RESTART_FILE_NAME Li-LiFSI-DME-1-1-RESTART.wfn + CHARGE 0 #Net charge + MULTIPLICITY 1 #Spin multiplicity + &QS + EPS_DEFAULT 1.0E-10 #Set all EPS_xxx to values such that the energy will be correct up to this value + EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. ASPC is default, PS can also be used + EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is default + &END QS + &POISSON + PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics + PSOLVER PERIODIC #The way to solve Poisson equation + &END POISSON + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &VDW_POTENTIAL + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL + PARAMETER_FILE_NAME dftd3.dat + TYPE DFTD3 + REFERENCE_FUNCTIONAL PBE + R_CUTOFF [angstrom] 16 + #CALCULATE_C9_TERM T #Calculate C9-related three-body term, more accurate for large system + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &END XC + &MGRID + CUTOFF 500 + REL_CUTOFF 50 + &END MGRID + &SCF + MAX_SCF 60 #Maximum number of steps of inner SCF + EPS_SCF 1.0E-06 #Convergence threshold of density matrix of inner SCF + SCF_GUESS ATOMIC #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess + &OT + PRECONDITIONER FULL_SINGLE_INVERSE #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system + MINIMIZER DIIS #CG is worth to consider in difficult cases + LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive + ALGORITHM STRICT #Algorithm of OT. Can be STRICT (default) or IRAC + &END OT + &OUTER_SCF + MAX_SCF 20 #Maximum number of steps of outer SCF + EPS_SCF 1.0E-06 #Convergence threshold of outer SCF + &END OUTER_SCF + &PRINT + &RESTART OFF #Do not generate wfn file to suppress meaningless I/O cost + &END RESTART + &PROGRAM_RUN_INFO + &EACH + MD 0 #Frequency of printing SCF process during MD. 0 means never + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &END SCF + &END DFT + &PRINT + &PROGRAM_RUN_INFO + &EACH + MD 1 #Frequency of printing evaluated energies during MD. 0 means never + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + STRESS_TENSOR ANALYTICAL #Compute full stress tensor analytically +&END FORCE_EVAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 5 #Number of steps to run + TIMESTEP 1.0 #Step size in fs. Decrease it properly for high temperature simulation + TEMPERATURE 500 #Initial and maintained temperature (K) +# COMVEL_TOL 0 #Uncomment this can remove translation motion of center-of-mass every step + &THERMOSTAT + TYPE CSVR + &CSVR + TIMECON 100 #Time constant in fs. Smaller/larger results in stronger/weaker temperature coupling + &END CSVR + &END THERMOSTAT + &BAROSTAT + PRESSURE 1.01325 #Initial and maintained pressure (bar) + TIMECON 1000 #Barostat time constant (fs) + &END BAROSTAT + &PRINT + &PROGRAM_RUN_INFO + &EACH + MD 1 #Output frequency of MD information, 0 means never + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 #Output frequency of coordinates, 0 means never + &END EACH + FORMAT xyz + &END TRAJECTORY + &VELOCITIES + &EACH + MD 0 #Output frequency of velocities, 0 means never + &END EACH + &END VELOCITIES + &FORCES + &EACH + MD 1 #Output frequency of forces, 0 means never + &END EACH + &END FORCES + &RESTART + BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never + &EACH + MD 1 #Frequency of updating last restart file, 0 means never + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION +&EXT_RESTART + RESTART_FILE_NAME 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z>MR_FP~u+isxIdakY@jPJw(4B7tUBN{kcPY*&pucH;{bjyRT*$4+EK~&H>ME|2M`> z`M_^o{UTL}l4NftD|WO2zK7;Bq9!KM_w~;=4F*iqtJ<84gS#hi&q4dsBD& z1q+jY(8-LeJlAJ%?boi|%q1&$nA#gs@0^J)`dvcR3M7Yj&Npvm4Gj)S==Au$Tp|0j zwxP4D=is!%MW)tWeV|&}G@~%x0<3d^e+Qfi$KFHs>6~{jY;jM~yK`m%_v;$+JuY4X z$Bzg`@0lp9aZ+>UWbRVqr+)gs{cM!)Ue$Szmf5Mgd}jsEeQkuP4#{fAsCxXOH~el1}m|6{7bFGDg>$}Q!ndrY=6`)Dn)4lq=rWJtc&BdeKxu@|fbXSo9i4<=N= zajj%06E)a=W?m*}6p9~|9(u5+8eH0(?JhVJ!LwHP5Q{1ns{QU?zsiG`agkEwANoj` z`uovf{XS6!3|ZzM4vQ(kh#Ju|4f4g9s%RScF|87AN+&-Q;24F$mghm!|JvdAtU=ed z*ij4_{vbb)P=&`kUoO>(O~Jg^WxXxp)8J4&Q=z5ak2@Z14v8T-LhYNmcIop?;1IWb z#VBqWRt_Hh@2CJ5 [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]: 20673.707390 + CELL_TOP| Vector a [angstrom 21.821 0.000 0.000 |a| = 21.820690 + CELL_TOP| Vector b [angstrom 0.000 21.821 0.000 |b| = 21.820690 + CELL_TOP| Vector c [angstrom 0.000 0.000 43.419 |c| = 43.419161 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 + CELL_TOP| Numerically orthorhombic: YES + CELL_TOP| Periodicity XYZ + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 20673.707390 + CELL| Vector a [angstrom]: 21.821 0.000 0.000 |a| = 21.820690 + CELL| Vector b [angstrom]: 0.000 21.821 0.000 |b| = 21.820690 + CELL| Vector c [angstrom]: 0.000 0.000 43.419 |c| = 43.419161 + CELL| Angle (b,c), alpha [degree]: 90.000000 + CELL| Angle (a,c), beta [degree]: 90.000000 + CELL| Angle (a,b), gamma [degree]: 90.000000 + CELL| Numerically orthorhombic: YES + CELL| Periodicity XYZ + + CELL_REF| Volume [angstrom^3]: 20673.707390 + CELL_REF| Vector a [angstrom 21.821 0.000 0.000 |a| = 21.820690 + CELL_REF| Vector b [angstrom 0.000 21.821 0.000 |b| = 21.820690 + CELL_REF| Vector c [angstrom 0.000 0.000 43.419 |c| = 43.419161 + CELL_REF| Angle (b,c), alpha [degree]: 90.000000 + CELL_REF| Angle (a,c), beta [degree]: 90.000000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000000 + CELL_REF| Numerically orthorhombic: YES + CELL_REF| Periodicity XYZ + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000-2024) ** + ** J. Chem. Phys. 152, 194103 (2020) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} + + 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]: 30.24 + 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: 4 + QS| Density cutoff [a.u.]: 250.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 + QS| 2) grid level 83.3 + QS| 3) grid level 27.8 + QS| 4) grid level 9.3 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 25.0 + QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-12 + QS| eps_rho_gspace: 1.0E-10 + QS| eps_rho_rspace: 1.0E-10 + QS| eps_gvg_rspace: 1.0E-05 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-07 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Li Number of atoms: 249 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q3 + + Number of orbital shell sets: 1 + Number of orbital shells: 4 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 6 + Number of spherical basis functions: 6 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 7.133128 0.845417 + 1.999997 0.491024 + 0.612031 0.147779 + 0.084367 0.023020 + 0.032613 0.006029 + + 1 2 3s 7.133128 0.356560 + 1.999997 0.274758 + 0.612031 0.123518 + 0.084367 -0.073250 + 0.032613 -0.022874 + + 1 3 4s 7.133128 -0.506239 + 1.999997 -0.114387 + 0.612031 -0.015464 + 0.084367 -0.188013 + 0.032613 0.089984 + + 1 4 3px 7.133128 -0.353696 + 1.999997 -0.012401 + 0.612031 -0.242249 + 0.084367 -0.056703 + 0.032613 0.000856 + 1 4 3py 7.133128 -0.353696 + 1.999997 -0.012401 + 0.612031 -0.242249 + 0.084367 -0.056703 + 0.032613 0.000856 + 1 4 3pz 7.133128 -0.353696 + 1.999997 -0.012401 + 0.612031 -0.242249 + 0.084367 -0.056703 + 0.032613 0.000856 + + Atomic covalent radius [Angstrom]: 1.230 + + Atomic van der Waals radius [Angstrom]: 1.820 + + GTH Potential information for GTH-PBE + + 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: 3.125000 + Electronic configuration (s p d ...): 3 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.400000 -14.081155 9.626220 -1.783616 0.085152 + + 2. Atomic kind: C Number of atoms: 132 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q4 + + 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 + + Atomic covalent radius [Angstrom]: 0.770 + + Atomic van der Waals radius [Angstrom]: 1.700 + + GTH Potential information for GTH-PBE + + 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 + + 3. Atomic kind: O Number of atoms: 198 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q6 + + 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 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + Atomic covalent radius [Angstrom]: 0.730 + + Atomic van der Waals radius [Angstrom]: 1.520 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + 4. Atomic kind: H Number of atoms: 330 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q1 + + 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 + + Atomic covalent radius [Angstrom]: 0.320 + + Atomic van der Waals radius [Angstrom]: 1.090 + + GTH Potential information for GTH-PBE + + 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 + + 5. Atomic kind: N Number of atoms: 33 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q5 + + 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 7.341988 0.360561 + 2.542637 0.139177 + 0.888575 -0.289383 + 0.333802 -0.182244 + 0.112012 -0.019197 + + 1 2 3s 7.341988 0.282000 + 2.542637 0.177875 + 0.888575 -0.278381 + 0.333802 0.008577 + 0.112012 0.154176 + + 1 3 3px 7.341988 -1.188719 + 2.542637 -0.973969 + 0.888575 -0.501079 + 0.333802 -0.144894 + 0.112012 -0.013986 + 1 3 3py 7.341988 -1.188719 + 2.542637 -0.973969 + 0.888575 -0.501079 + 0.333802 -0.144894 + 0.112012 -0.013986 + 1 3 3pz 7.341988 -1.188719 + 2.542637 -0.973969 + 0.888575 -0.501079 + 0.333802 -0.144894 + 0.112012 -0.013986 + + 1 4 4px 7.341988 -0.094798 + 2.542637 0.050069 + 0.888575 -0.114797 + 0.333802 0.144793 + 0.112012 0.066710 + 1 4 4py 7.341988 -0.094798 + 2.542637 0.050069 + 0.888575 -0.114797 + 0.333802 0.144793 + 0.112012 0.066710 + 1 4 4pz 7.341988 -0.094798 + 2.542637 0.050069 + 0.888575 -0.114797 + 0.333802 0.144793 + 0.112012 0.066710 + + 1 5 4dx2 7.341988 1.354688 + 2.542637 0.690378 + 0.888575 0.855359 + 0.333802 0.091746 + 0.112012 0.001253 + 1 5 4dxy 7.341988 2.346389 + 2.542637 1.195770 + 0.888575 1.481524 + 0.333802 0.158910 + 0.112012 0.002169 + 1 5 4dxz 7.341988 2.346389 + 2.542637 1.195770 + 0.888575 1.481524 + 0.333802 0.158910 + 0.112012 0.002169 + 1 5 4dy2 7.341988 1.354688 + 2.542637 0.690378 + 0.888575 0.855359 + 0.333802 0.091746 + 0.112012 0.001253 + 1 5 4dyz 7.341988 2.346389 + 2.542637 1.195770 + 0.888575 1.481524 + 0.333802 0.158910 + 0.112012 0.002169 + 1 5 4dz2 7.341988 1.354688 + 2.542637 0.690378 + 0.888575 0.855359 + 0.333802 0.091746 + 0.112012 0.001253 + + Atomic covalent radius [Angstrom]: 0.750 + + Atomic van der Waals radius [Angstrom]: 1.550 + + GTH Potential information for GTH-PBE + + 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: 6.208322 + Electronic configuration (s p d ...): 2 3 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.283791 -12.415226 1.868096 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.255405 13.630263 + 1 0.245495 + + 6. Atomic kind: S Number of atoms: 66 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q6 + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 4 + 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 2.215855 0.308496 + 1.131471 0.138505 + 0.410168 -0.373736 + 0.140587 -0.040370 + + 1 2 3s 2.215855 -0.329528 + 1.131471 -0.517509 + 0.410168 0.787368 + 0.140587 -0.322786 + + 1 3 3px 2.215855 0.420434 + 1.131471 -0.319283 + 0.410168 -0.335323 + 0.140587 -0.030976 + 1 3 3py 2.215855 0.420434 + 1.131471 -0.319283 + 0.410168 -0.335323 + 0.140587 -0.030976 + 1 3 3pz 2.215855 0.420434 + 1.131471 -0.319283 + 0.410168 -0.335323 + 0.140587 -0.030976 + + 1 4 4px 2.215855 0.241296 + 1.131471 -0.170582 + 0.410168 -0.186977 + 0.140587 0.153509 + 1 4 4py 2.215855 0.241296 + 1.131471 -0.170582 + 0.410168 -0.186977 + 0.140587 0.153509 + 1 4 4pz 2.215855 0.241296 + 1.131471 -0.170582 + 0.410168 -0.186977 + 0.140587 0.153509 + + 1 5 4dx2 2.215855 0.573559 + 1.131471 0.544926 + 0.410168 0.228284 + 0.140587 0.008811 + 1 5 4dxy 2.215855 0.993434 + 1.131471 0.943840 + 0.410168 0.395400 + 0.140587 0.015260 + 1 5 4dxz 2.215855 0.993434 + 1.131471 0.943840 + 0.410168 0.395400 + 0.140587 0.015260 + 1 5 4dy2 2.215855 0.573559 + 1.131471 0.544926 + 0.410168 0.228284 + 0.140587 0.008811 + 1 5 4dyz 2.215855 0.993434 + 1.131471 0.943840 + 0.410168 0.395400 + 0.140587 0.015260 + 1 5 4dz2 2.215855 0.573559 + 1.131471 0.544926 + 0.410168 0.228284 + 0.140587 0.008811 + + Atomic covalent radius [Angstrom]: 1.020 + + Atomic van der Waals radius [Angstrom]: 1.800 + + GTH Potential information for GTH-PBE + + 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: 2.834467 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.420000 -5.986260 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.364820 13.143544 -4.241830 + -4.241830 5.476180 + 1 0.409480 3.700891 + + 7. Atomic kind: F Number of atoms: 66 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q7 + + 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 13.701521 0.466640 + 5.098269 0.275181 + 1.837941 -0.385817 + 0.631759 -0.323188 + 0.202027 -0.041057 + + 1 2 3s 13.701521 0.812914 + 5.098269 0.409868 + 1.837941 -0.484144 + 0.631759 -0.510807 + 0.202027 0.323394 + + 1 3 3px 13.701521 -2.132362 + 5.098269 -1.951997 + 1.837941 -1.094976 + 0.631759 -0.344511 + 0.202027 -0.046836 + 1 3 3py 13.701521 -2.132362 + 5.098269 -1.951997 + 1.837941 -1.094976 + 0.631759 -0.344511 + 0.202027 -0.046836 + 1 3 3pz 13.701521 -2.132362 + 5.098269 -1.951997 + 1.837941 -1.094976 + 0.631759 -0.344511 + 0.202027 -0.046836 + + 1 4 4px 13.701521 -2.306567 + 5.098269 -1.843421 + 1.837941 -1.245905 + 0.631759 -0.318382 + 0.202027 0.198065 + 1 4 4py 13.701521 -2.306567 + 5.098269 -1.843421 + 1.837941 -1.245905 + 0.631759 -0.318382 + 0.202027 0.198065 + 1 4 4pz 13.701521 -2.306567 + 5.098269 -1.843421 + 1.837941 -1.245905 + 0.631759 -0.318382 + 0.202027 0.198065 + + 1 5 4dx2 13.701521 1.831894 + 5.098269 1.226066 + 1.837941 1.533195 + 0.631759 0.583867 + 0.202027 -0.008805 + 1 5 4dxy 13.701521 3.172934 + 5.098269 2.123609 + 1.837941 2.655572 + 0.631759 1.011287 + 0.202027 -0.015251 + 1 5 4dxz 13.701521 3.172934 + 5.098269 2.123609 + 1.837941 2.655572 + 0.631759 1.011287 + 0.202027 -0.015251 + 1 5 4dy2 13.701521 1.831894 + 5.098269 1.226066 + 1.837941 1.533195 + 0.631759 0.583867 + 0.202027 -0.008805 + 1 5 4dyz 13.701521 3.172934 + 5.098269 2.123609 + 1.837941 2.655572 + 0.631759 1.011287 + 0.202027 -0.015251 + 1 5 4dz2 13.701521 1.831894 + 5.098269 1.226066 + 1.837941 1.533195 + 0.631759 0.583867 + 0.202027 -0.008805 + + Atomic covalent radius [Angstrom]: 0.720 + + Atomic van der Waals radius [Angstrom]: 1.470 + + GTH Potential information for GTH-PBE + + 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: 10.823746 + Electronic configuration (s p d ...): 2 5 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.214930 -21.573028 3.199776 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.194684 23.743540 + 1 0.186156 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 7 + - Atoms: 1074 + - Shell sets: 1074 + - Shells: 4461 + - Primitive Cartesian functions: 5304 + - Cartesian basis functions: 10074 + - Spherical basis functions: 9579 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 6 + - Non-local part of the GTH pseudopotential: 2 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM + + Atom Kind Element X Y Z Z(eff) Mass + 1 1 Li 3 1.781057 1.810235 1.842180 3.0000 6.9410 + 2 1 Li 3 5.440190 1.801973 1.803719 3.0000 6.9410 + 3 1 Li 3 9.066580 1.781237 1.900437 3.0000 6.9410 + 4 1 Li 3 12.671267 1.849855 1.894768 3.0000 6.9410 + 5 1 Li 3 16.336722 1.832388 1.845366 3.0000 6.9410 + 6 1 Li 3 19.975156 1.876864 1.819974 3.0000 6.9410 + 7 1 Li 3 1.791543 5.492615 1.759533 3.0000 6.9410 + 8 1 Li 3 5.409903 5.427634 1.773055 3.0000 6.9410 + 9 1 Li 3 9.132197 5.420489 1.810892 3.0000 6.9410 + 10 1 Li 3 12.811994 5.431742 1.802387 3.0000 6.9410 + 11 1 Li 3 16.433787 5.430549 1.848954 3.0000 6.9410 + 12 1 Li 3 19.990553 5.508179 1.819986 3.0000 6.9410 + 13 1 Li 3 1.834532 9.046411 1.789752 3.0000 6.9410 + 14 1 Li 3 5.447247 9.131814 1.814323 3.0000 6.9410 + 15 1 Li 3 9.165792 9.096611 1.898097 3.0000 6.9410 + 16 1 Li 3 12.754359 9.107086 1.814667 3.0000 6.9410 + 17 1 Li 3 16.307614 9.139975 1.804782 3.0000 6.9410 + 18 1 Li 3 20.020691 9.109872 1.840580 3.0000 6.9410 + 19 1 Li 3 1.820809 12.723320 1.792277 3.0000 6.9410 + 20 1 Li 3 5.493100 12.751451 1.843315 3.0000 6.9410 + 21 1 Li 3 9.088447 12.815181 1.773814 3.0000 6.9410 + 22 1 Li 3 12.730769 12.714230 1.878302 3.0000 6.9410 + 23 1 Li 3 16.367958 12.708438 1.706997 3.0000 6.9410 + 24 1 Li 3 19.993550 12.737788 1.775809 3.0000 6.9410 + 25 1 Li 3 1.852120 16.342631 1.879668 3.0000 6.9410 + 26 1 Li 3 5.497160 16.420896 1.840978 3.0000 6.9410 + 27 1 Li 3 9.032149 16.387926 1.833526 3.0000 6.9410 + 28 1 Li 3 12.732384 16.369489 1.752318 3.0000 6.9410 + 29 1 Li 3 16.357723 16.393135 1.768597 3.0000 6.9410 + 30 1 Li 3 20.005470 16.352779 1.816096 3.0000 6.9410 + 31 1 Li 3 1.871324 20.042214 1.792094 3.0000 6.9410 + 32 1 Li 3 5.480902 20.045421 1.902829 3.0000 6.9410 + 33 1 Li 3 9.139278 20.053445 1.833660 3.0000 6.9410 + 34 1 Li 3 12.691955 19.975335 1.896246 3.0000 6.9410 + 35 1 Li 3 16.395386 19.977688 1.769043 3.0000 6.9410 + 36 1 Li 3 19.959399 20.011429 1.749735 3.0000 6.9410 + 37 1 Li 3 0.034617 10.894452 3.429712 3.0000 6.9410 + 38 1 Li 3 10.983328 3.660811 3.449171 3.0000 6.9410 + 39 1 Li 3 3.625887 10.910977 3.387856 3.0000 6.9410 + 40 1 Li 3 7.272505 0.007750 3.455544 3.0000 6.9410 + 41 1 Li 3 7.279969 10.848114 3.426775 3.0000 6.9410 + 42 1 Li 3 14.505199 3.616498 3.425364 3.0000 6.9410 + 43 1 Li 3 10.892637 10.896029 3.458967 3.0000 6.9410 + 44 1 Li 3 18.159399 -0.001429 3.380742 3.0000 6.9410 + 45 1 Li 3 14.481358 10.909688 3.438001 3.0000 6.9410 + 46 1 Li 3 18.163628 3.599588 3.472007 3.0000 6.9410 + 47 1 Li 3 18.195168 10.829384 3.467887 3.0000 6.9410 + 48 1 Li 3 3.697033 0.001625 3.386215 3.0000 6.9410 + 49 1 Li 3 -0.009347 14.533719 3.473313 3.0000 6.9410 + 50 1 Li 3 -0.018960 7.288392 3.471250 3.0000 6.9410 + 51 1 Li 3 3.635668 14.546877 3.493556 3.0000 6.9410 + 52 1 Li 3 -0.040246 3.685155 3.468500 3.0000 6.9410 + 53 1 Li 3 7.359230 14.589908 3.450568 3.0000 6.9410 + 54 1 Li 3 3.642155 7.284460 3.384906 3.0000 6.9410 + 55 1 Li 3 10.899791 14.480842 3.414321 3.0000 6.9410 + 56 1 Li 3 10.873199 -0.006635 3.497807 3.0000 6.9410 + 57 1 Li 3 14.540047 14.527104 3.519959 3.0000 6.9410 + 58 1 Li 3 7.255416 7.329452 3.456361 3.0000 6.9410 + 59 1 Li 3 18.179111 14.605242 3.460085 3.0000 6.9410 + 60 1 Li 3 3.618954 3.624104 3.427847 3.0000 6.9410 + 61 1 Li 3 0.028751 18.229513 3.466711 3.0000 6.9410 + 62 1 Li 3 10.867495 7.280558 3.440722 3.0000 6.9410 + 63 1 Li 3 3.644923 18.170395 3.488162 3.0000 6.9410 + 64 1 Li 3 -0.032095 0.033868 3.409586 3.0000 6.9410 + 65 1 Li 3 7.311499 18.130502 3.452099 3.0000 6.9410 + 66 1 Li 3 14.513744 7.328590 3.417945 3.0000 6.9410 + 67 1 Li 3 10.941843 18.236097 3.497050 3.0000 6.9410 + 68 1 Li 3 7.303297 3.703707 3.468879 3.0000 6.9410 + 69 1 Li 3 14.557574 18.193028 3.487594 3.0000 6.9410 + 70 1 Li 3 18.196434 7.181195 3.477327 3.0000 6.9410 + 71 1 Li 3 18.222977 18.275708 3.443972 3.0000 6.9410 + 72 1 Li 3 14.510584 -0.019466 3.472149 3.0000 6.9410 + 73 1 Li 3 16.294809 5.483851 4.850981 3.0000 6.9410 + 74 1 Li 3 5.512357 1.787574 4.842550 3.0000 6.9410 + 75 1 Li 3 1.792987 16.347815 4.844464 3.0000 6.9410 + 76 1 Li 3 16.292494 9.078451 4.836953 3.0000 6.9410 + 77 1 Li 3 5.394756 5.531614 4.853307 3.0000 6.9410 + 78 1 Li 3 5.459191 16.308570 4.891913 3.0000 6.9410 + 79 1 Li 3 19.991722 5.409288 4.884367 3.0000 6.9410 + 80 1 Li 3 20.086205 9.071107 4.855537 3.0000 6.9410 + 81 1 Li 3 9.129078 16.445409 4.799261 3.0000 6.9410 + 82 1 Li 3 12.745223 1.779791 4.870220 3.0000 6.9410 + 83 1 Li 3 19.934714 1.817181 4.853193 3.0000 6.9410 + 84 1 Li 3 12.776424 16.400578 4.834864 3.0000 6.9410 + 85 1 Li 3 1.802402 12.707934 4.859169 3.0000 6.9410 + 86 1 Li 3 1.839163 9.131981 4.871669 3.0000 6.9410 + 87 1 Li 3 16.429529 16.361191 4.911100 3.0000 6.9410 + 88 1 Li 3 9.059667 5.482091 4.944526 3.0000 6.9410 + 89 1 Li 3 5.501187 12.686307 4.867183 3.0000 6.9410 + 90 1 Li 3 20.025393 16.357866 4.850085 3.0000 6.9410 + 91 1 Li 3 9.091692 1.776957 4.894692 3.0000 6.9410 + 92 1 Li 3 5.461956 9.095642 4.863948 3.0000 6.9410 + 93 1 Li 3 1.818976 19.927081 4.863105 3.0000 6.9410 + 94 1 Li 3 9.121262 12.691095 4.835402 3.0000 6.9410 + 95 1 Li 3 1.827010 1.874143 4.891557 3.0000 6.9410 + 96 1 Li 3 5.465695 19.995018 4.907851 3.0000 6.9410 + 97 1 Li 3 12.747890 5.396770 4.891866 3.0000 6.9410 + 98 1 Li 3 12.757980 12.695067 4.873533 3.0000 6.9410 + 99 1 Li 3 9.117253 20.003928 4.875550 3.0000 6.9410 + 100 1 Li 3 9.053445 9.101364 4.834463 3.0000 6.9410 + 101 1 Li 3 1.785544 5.439046 4.919656 3.0000 6.9410 + 102 1 Li 3 12.698540 19.988844 4.887106 3.0000 6.9410 + 103 1 Li 3 16.320522 12.714806 4.891787 3.0000 6.9410 + 104 1 Li 3 16.351315 1.814330 4.988774 3.0000 6.9410 + 105 1 Li 3 16.404436 20.004627 4.810136 3.0000 6.9410 + 106 1 Li 3 12.749022 9.153835 4.916275 3.0000 6.9410 + 107 1 Li 3 19.920870 12.785685 4.810710 3.0000 6.9410 + 108 1 Li 3 20.041933 19.998146 4.871765 3.0000 6.9410 + 109 1 Li 3 7.275770 10.943280 6.476084 3.0000 6.9410 + 110 1 Li 3 10.894115 14.594842 6.468281 3.0000 6.9410 + 111 1 Li 3 10.855978 7.255098 6.481017 3.0000 6.9410 + 112 1 Li 3 0.055697 3.670170 6.315435 3.0000 6.9410 + 113 1 Li 3 3.609914 21.821113 6.439450 3.0000 6.9410 + 114 1 Li 3 14.538769 14.588157 6.335225 3.0000 6.9410 + 115 1 Li 3 10.954466 10.824895 6.458583 3.0000 6.9410 + 116 1 Li 3 21.813376 -0.055121 6.426475 3.0000 6.9410 + 117 1 Li 3 14.505979 7.261108 6.451158 3.0000 6.9410 + 118 1 Li 3 18.218293 14.558823 6.422222 3.0000 6.9410 + 119 1 Li 3 0.029187 7.207509 6.481397 3.0000 6.9410 + 120 1 Li 3 14.511942 10.924559 6.440692 3.0000 6.9410 + 121 1 Li 3 10.888750 3.663221 6.418380 3.0000 6.9410 + 122 1 Li 3 21.780252 18.202886 6.427751 3.0000 6.9410 + 123 1 Li 3 18.144741 21.813866 6.445611 3.0000 6.9410 + 124 1 Li 3 18.258175 7.246328 6.389634 3.0000 6.9410 + 125 1 Li 3 18.196650 10.888041 6.470172 3.0000 6.9410 + 126 1 Li 3 3.617093 18.232723 6.382780 3.0000 6.9410 + 127 1 Li 3 3.581448 3.594119 6.444168 3.0000 6.9410 + 128 1 Li 3 3.625341 7.282646 6.469744 3.0000 6.9410 + 129 1 Li 3 7.215085 -0.041111 6.404496 3.0000 6.9410 + 130 1 Li 3 7.228374 18.212815 6.379261 3.0000 6.9410 + 131 1 Li 3 21.878287 14.555711 6.418199 3.0000 6.9410 + 132 1 Li 3 -0.013598 10.911386 6.503660 3.0000 6.9410 + 133 1 Li 3 14.591143 3.594733 6.409085 3.0000 6.9410 + 134 1 Li 3 10.954349 18.223870 6.414678 3.0000 6.9410 + 135 1 Li 3 14.556198 21.814104 6.386731 3.0000 6.9410 + 136 1 Li 3 3.615663 14.586381 6.414087 3.0000 6.9410 + 137 1 Li 3 7.298031 7.272607 6.447737 3.0000 6.9410 + 138 1 Li 3 14.609750 18.191081 6.420542 3.0000 6.9410 + 139 1 Li 3 3.648458 10.921881 6.491181 3.0000 6.9410 + 140 1 Li 3 10.940425 0.036458 6.448643 3.0000 6.9410 + 141 1 Li 3 7.284379 14.631837 6.413822 3.0000 6.9410 + 142 1 Li 3 18.200667 18.165677 6.494303 3.0000 6.9410 + 143 1 Li 3 7.294647 3.638929 6.453528 3.0000 6.9410 + 144 1 Li 3 18.178577 3.592908 6.362007 3.0000 6.9410 + 145 1 Li 3 16.344552 16.338829 7.820634 3.0000 6.9410 + 146 1 Li 3 5.459852 5.440856 7.856402 3.0000 6.9410 + 147 1 Li 3 1.825313 12.745910 7.787720 3.0000 6.9410 + 148 1 Li 3 12.699322 5.427889 7.874277 3.0000 6.9410 + 149 1 Li 3 19.987392 12.770361 7.854576 3.0000 6.9410 + 150 1 Li 3 19.979047 16.360446 7.889964 3.0000 6.9410 + 151 1 Li 3 9.157603 1.735226 7.892937 3.0000 6.9410 + 152 1 Li 3 1.847690 1.827650 7.833989 3.0000 6.9410 + 153 1 Li 3 12.690507 9.081388 7.806094 3.0000 6.9410 + 154 1 Li 3 5.397932 12.711404 7.833616 3.0000 6.9410 + 155 1 Li 3 1.771014 20.071303 7.832419 3.0000 6.9410 + 156 1 Li 3 1.736885 16.421099 7.851046 3.0000 6.9410 + 157 1 Li 3 1.875326 9.061850 7.827015 3.0000 6.9410 + 158 1 Li 3 1.765576 5.455474 7.856418 3.0000 6.9410 + 159 1 Li 3 12.627938 1.810178 7.874018 3.0000 6.9410 + 160 1 Li 3 5.414134 20.007976 7.946997 3.0000 6.9410 + 161 1 Li 3 16.367333 5.492230 7.827728 3.0000 6.9410 + 162 1 Li 3 5.490647 16.413282 7.851666 3.0000 6.9410 + 163 1 Li 3 9.124968 12.697996 7.811996 3.0000 6.9410 + 164 1 Li 3 16.404708 9.112607 7.797648 3.0000 6.9410 + 165 1 Li 3 9.085727 19.960287 7.801247 3.0000 6.9410 + 166 1 Li 3 9.050082 5.400037 7.898600 3.0000 6.9410 + 167 1 Li 3 5.454677 9.091091 7.863092 3.0000 6.9410 + 168 1 Li 3 9.087348 16.375859 7.831823 3.0000 6.9410 + 169 1 Li 3 20.010427 1.773687 7.810366 3.0000 6.9410 + 170 1 Li 3 12.700487 20.003763 7.871490 3.0000 6.9410 + 171 1 Li 3 12.708702 12.684296 7.793733 3.0000 6.9410 + 172 1 Li 3 16.367240 1.870785 7.835716 3.0000 6.9410 + 173 1 Li 3 20.114237 9.087817 7.842774 3.0000 6.9410 + 174 1 Li 3 12.711491 16.407004 7.908083 3.0000 6.9410 + 175 1 Li 3 16.400910 19.961661 7.816784 3.0000 6.9410 + 176 1 Li 3 5.390470 1.812482 7.932563 3.0000 6.9410 + 177 1 Li 3 20.014336 5.510510 7.856517 3.0000 6.9410 + 178 1 Li 3 16.408573 12.731497 7.821041 3.0000 6.9410 + 179 1 Li 3 9.125983 9.050991 7.837168 3.0000 6.9410 + 180 1 Li 3 20.035395 20.013517 7.827116 3.0000 6.9410 + 181 1 Li 3 18.214502 7.248732 9.470111 3.0000 6.9410 + 182 1 Li 3 7.277316 3.622611 9.435453 3.0000 6.9410 + 183 1 Li 3 0.008683 18.167456 9.357724 3.0000 6.9410 + 184 1 Li 3 3.604568 14.536100 9.441993 3.0000 6.9410 + 185 1 Li 3 10.925490 -0.017840 9.385891 3.0000 6.9410 + 186 1 Li 3 10.961713 10.925476 9.580430 3.0000 6.9410 + 187 1 Li 3 21.779201 7.267412 9.478550 3.0000 6.9410 + 188 1 Li 3 14.517604 3.695308 9.473451 3.0000 6.9410 + 189 1 Li 3 3.663419 18.196815 9.413862 3.0000 6.9410 + 190 1 Li 3 7.286862 21.866583 9.473606 3.0000 6.9410 + 191 1 Li 3 7.328571 14.503878 9.410544 3.0000 6.9410 + 192 1 Li 3 21.863628 10.914963 9.381089 3.0000 6.9410 + 193 1 Li 3 10.922762 7.291990 9.435382 3.0000 6.9410 + 194 1 Li 3 14.582440 10.815249 9.334313 3.0000 6.9410 + 195 1 Li 3 7.286468 18.253737 9.409727 3.0000 6.9410 + 196 1 Li 3 3.640552 3.584521 9.495785 3.0000 6.9410 + 197 1 Li 3 14.563783 -0.024752 9.425026 3.0000 6.9410 + 198 1 Li 3 10.821732 14.611359 9.450823 3.0000 6.9410 + 199 1 Li 3 21.819546 3.734800 9.410686 3.0000 6.9410 + 200 1 Li 3 3.654216 7.242115 9.431912 3.0000 6.9410 + 201 1 Li 3 10.844541 18.138730 9.457879 3.0000 6.9410 + 202 1 Li 3 3.617264 10.983706 9.376441 3.0000 6.9410 + 203 1 Li 3 18.188547 10.798232 9.322920 3.0000 6.9410 + 204 1 Li 3 10.924886 3.631987 9.361587 3.0000 6.9410 + 205 1 Li 3 14.491941 14.587565 9.426193 3.0000 6.9410 + 206 1 Li 3 14.473293 7.352201 9.419828 3.0000 6.9410 + 207 1 Li 3 14.516276 18.196516 9.423169 3.0000 6.9410 + 208 1 Li 3 18.237525 3.678990 9.368453 3.0000 6.9410 + 209 1 Li 3 18.177677 -0.036514 9.498872 3.0000 6.9410 + 210 1 Li 3 3.657088 21.776028 9.363077 3.0000 6.9410 + 211 1 Li 3 21.870951 14.582484 9.404430 3.0000 6.9410 + 212 1 Li 3 18.163226 14.484233 9.384898 3.0000 6.9410 + 213 1 Li 3 18.194358 18.166129 9.409265 3.0000 6.9410 + 214 1 Li 3 7.240216 10.935033 9.429622 3.0000 6.9410 + 215 1 Li 3 0.038140 21.796880 9.430509 3.0000 6.9410 + 216 1 Li 3 7.238722 7.309224 9.391510 3.0000 6.9410 + 217 2 C 6 8.305665 8.229305 23.534830 4.0000 12.0107 + 218 3 O 8 9.344403 8.697562 22.630858 6.0000 15.9994 + 219 2 C 6 9.976677 7.829062 21.704185 4.0000 12.0107 + 220 2 C 6 10.816721 8.670367 20.848405 4.0000 12.0107 + 221 3 O 8 11.800210 9.065172 21.689521 6.0000 15.9994 + 222 2 C 6 13.004029 9.160611 21.011736 4.0000 12.0107 + 223 4 H 1 7.478717 7.905461 22.864629 1.0000 1.0079 + 224 4 H 1 7.951503 9.117747 24.123531 1.0000 1.0079 + 225 4 H 1 8.646896 7.493180 24.270149 1.0000 1.0079 + 226 4 H 1 9.145994 7.411034 21.094442 1.0000 1.0079 + 227 4 H 1 10.633423 7.031054 22.162825 1.0000 1.0079 + 228 4 H 1 10.384020 9.490406 20.144392 1.0000 1.0079 + 229 4 H 1 11.277982 7.939131 20.170653 1.0000 1.0079 + 230 4 H 1 12.921011 9.992387 20.277988 1.0000 1.0079 + 231 4 H 1 13.091645 8.278859 20.333503 1.0000 1.0079 + 232 4 H 1 13.861178 9.326029 21.675957 1.0000 1.0079 + 233 2 C 6 21.090529 19.940746 38.046520 4.0000 12.0107 + 234 3 O 8 19.867336 19.241272 37.832152 6.0000 15.9994 + 235 2 C 6 19.740665 18.312734 36.668597 4.0000 12.0107 + 236 2 C 6 20.224306 16.929050 36.853898 4.0000 12.0107 + 237 3 O 8 21.640833 17.048657 36.873373 6.0000 15.9994 + 238 2 C 6 0.404659 15.751168 37.041760 4.0000 12.0107 + 239 4 H 1 0.067524 19.269057 38.493401 1.0000 1.0079 + 240 4 H 1 20.905105 20.708507 38.783393 1.0000 1.0079 + 241 4 H 1 21.490388 20.466189 37.150788 1.0000 1.0079 + 242 4 H 1 20.252620 18.690204 35.805345 1.0000 1.0079 + 243 4 H 1 18.663880 18.292888 36.294888 1.0000 1.0079 + 244 4 H 1 19.875857 16.249571 35.998976 1.0000 1.0079 + 245 4 H 1 19.972856 16.507156 37.799245 1.0000 1.0079 + 246 4 H 1 0.210354 15.111700 36.190218 1.0000 1.0079 + 247 4 H 1 0.117160 15.234353 37.919803 1.0000 1.0079 + 248 4 H 1 1.538368 15.893449 36.889170 1.0000 1.0079 + 249 2 C 6 17.092018 3.266531 27.597636 4.0000 12.0107 + 250 3 O 8 17.062585 3.307953 29.047831 6.0000 15.9994 + 251 2 C 6 18.254512 3.911844 29.668819 4.0000 12.0107 + 252 2 C 6 18.035015 4.085893 31.297503 4.0000 12.0107 + 253 3 O 8 18.304105 2.796316 31.991151 6.0000 15.9994 + 254 2 C 6 17.617249 2.865071 33.373688 4.0000 12.0107 + 255 4 H 1 16.197474 2.790190 27.113223 1.0000 1.0079 + 256 4 H 1 18.068211 2.780653 27.179908 1.0000 1.0079 + 257 4 H 1 17.235109 4.395483 27.233424 1.0000 1.0079 + 258 4 H 1 18.432634 4.861503 29.101014 1.0000 1.0079 + 259 4 H 1 19.149701 3.205638 29.553496 1.0000 1.0079 + 260 4 H 1 16.930277 4.272259 31.581036 1.0000 1.0079 + 261 4 H 1 18.798263 4.853104 31.594089 1.0000 1.0079 + 262 4 H 1 17.625464 1.896666 33.910860 1.0000 1.0079 + 263 4 H 1 16.555785 3.204320 33.206949 1.0000 1.0079 + 264 4 H 1 18.093457 3.648361 33.981910 1.0000 1.0079 + 265 2 C 6 3.424117 18.228776 36.963128 4.0000 12.0107 + 266 3 O 8 2.854775 19.128779 35.928787 6.0000 15.9994 + 267 2 C 6 2.436598 18.756915 34.533552 4.0000 12.0107 + 268 2 C 6 1.684261 19.891426 33.782455 4.0000 12.0107 + 269 3 O 8 1.766408 21.119925 34.583334 6.0000 15.9994 + 270 2 C 6 1.320529 0.352462 33.673590 4.0000 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6 13.049326 0.927411 36.620457 4.0000 12.0107 + 703 4 H 1 18.719902 0.245335 39.631347 1.0000 1.0079 + 704 4 H 1 18.801178 21.701028 37.913936 1.0000 1.0079 + 705 4 H 1 17.797545 20.586167 38.962694 1.0000 1.0079 + 706 4 H 1 16.398500 21.483687 36.806399 1.0000 1.0079 + 707 4 H 1 17.511109 1.153332 36.501102 1.0000 1.0079 + 708 4 H 1 15.342424 1.654524 35.978087 1.0000 1.0079 + 709 4 H 1 15.431403 2.302669 37.682186 1.0000 1.0079 + 710 4 H 1 12.913707 2.079694 36.907749 1.0000 1.0079 + 711 4 H 1 12.215516 0.422586 37.184525 1.0000 1.0079 + 712 4 H 1 13.122265 0.663278 35.604658 1.0000 1.0079 + 713 2 C 6 17.737475 3.984439 23.920030 4.0000 12.0107 + 714 3 O 8 16.346483 4.189500 23.769437 6.0000 15.9994 + 715 2 C 6 15.794212 5.569904 23.993253 4.0000 12.0107 + 716 2 C 6 14.282372 5.515407 23.960811 4.0000 12.0107 + 717 3 O 8 13.851175 5.447476 25.356969 6.0000 15.9994 + 718 2 C 6 12.511809 5.779300 25.434134 4.0000 12.0107 + 719 4 H 1 18.006123 3.875393 24.922801 1.0000 1.0079 + 720 4 H 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15.9994 + 845 3 O 8 12.964472 13.524957 19.404022 6.0000 15.9994 + 846 3 O 8 11.888963 11.764300 23.237173 6.0000 15.9994 + 847 3 O 8 14.206648 12.030992 24.164439 6.0000 15.9994 + 848 7 F 9 12.358837 13.501004 24.540943 7.0000 18.9984 + 849 7 F 9 11.516325 14.298793 21.118614 7.0000 18.9984 + 850 5 N 7 18.386809 17.521963 16.875977 5.0000 14.0067 + 851 6 S 16 17.027014 17.900919 16.184597 6.0000 32.0650 + 852 6 S 16 18.251216 16.629167 18.283092 6.0000 32.0650 + 853 3 O 8 17.056074 16.520235 19.140897 6.0000 15.9994 + 854 3 O 8 19.464226 16.533325 19.040635 6.0000 15.9994 + 855 3 O 8 16.019565 16.776038 16.333441 6.0000 15.9994 + 856 3 O 8 16.566872 19.203193 16.697472 6.0000 15.9994 + 857 7 F 9 17.427121 18.004161 14.592959 7.0000 18.9984 + 858 7 F 9 18.293706 15.381222 17.389872 7.0000 18.9984 + 859 5 N 7 18.872355 12.556229 25.732909 5.0000 14.0067 + 860 6 S 16 17.365420 11.949723 25.363231 6.0000 32.0650 + 861 6 S 16 19.904730 12.518613 24.435824 6.0000 32.0650 + 862 3 O 8 19.715856 11.599563 23.299568 6.0000 15.9994 + 863 3 O 8 21.289082 12.724167 24.870016 6.0000 15.9994 + 864 3 O 8 17.422134 11.013673 24.132214 6.0000 15.9994 + 865 3 O 8 16.663116 11.951717 26.653503 6.0000 15.9994 + 866 7 F 9 16.836600 13.346343 24.995507 7.0000 18.9984 + 867 7 F 9 19.383567 13.684296 23.543507 7.0000 18.9984 + 868 5 N 7 1.957842 13.447666 20.245587 5.0000 14.0067 + 869 6 S 16 2.791388 12.462772 19.216058 6.0000 32.0650 + 870 6 S 16 0.335337 13.445766 20.370170 6.0000 32.0650 + 871 3 O 8 21.543097 14.012360 21.576342 6.0000 15.9994 + 872 3 O 8 21.533463 12.336241 19.750571 6.0000 15.9994 + 873 3 O 8 3.641035 13.083153 18.121699 6.0000 15.9994 + 874 3 O 8 2.556618 11.025822 19.472285 6.0000 15.9994 + 875 7 F 9 1.697198 12.525281 18.046315 7.0000 18.9984 + 876 7 F 9 0.227981 14.577972 19.206563 7.0000 18.9984 + 877 5 N 7 6.086151 16.497193 35.129645 5.0000 14.0067 + 878 6 S 16 6.722691 17.894514 34.737696 6.0000 32.0650 + 879 6 S 16 6.745721 15.245173 34.287718 6.0000 32.0650 + 880 3 O 8 6.749267 13.960185 34.994631 6.0000 15.9994 + 881 3 O 8 7.758656 15.347408 33.242653 6.0000 15.9994 + 882 3 O 8 8.183999 17.898900 34.852109 6.0000 15.9994 + 883 3 O 8 6.114505 18.445395 33.532811 6.0000 15.9994 + 884 7 F 9 6.502757 18.685079 36.308541 7.0000 18.9984 + 885 7 F 9 5.517357 14.998359 33.296672 7.0000 18.9984 + 886 5 N 7 17.800677 3.269060 18.746121 5.0000 14.0067 + 887 6 S 16 17.925339 4.626061 19.681556 6.0000 32.0650 + 888 6 S 16 16.766632 2.165603 19.338114 6.0000 32.0650 + 889 3 O 8 16.540009 2.186884 20.860070 6.0000 15.9994 + 890 3 O 8 16.562299 0.944362 18.650875 6.0000 15.9994 + 891 3 O 8 18.526932 5.588454 18.735163 6.0000 15.9994 + 892 3 O 8 16.833475 4.900533 20.605935 6.0000 15.9994 + 893 7 F 9 18.921100 4.049094 20.863625 7.0000 18.9984 + 894 7 F 9 15.598517 3.110109 18.816975 7.0000 18.9984 + 895 5 N 7 3.779177 5.358136 19.945077 5.0000 14.0067 + 896 6 S 16 5.027439 6.261669 20.537736 6.0000 32.0650 + 897 6 S 16 3.026742 4.600873 21.181668 6.0000 32.0650 + 898 3 O 8 1.836452 3.898839 20.846098 6.0000 15.9994 + 899 3 O 8 3.285323 4.930726 22.635582 6.0000 15.9994 + 900 3 O 8 4.529632 7.611936 20.560420 6.0000 15.9994 + 901 3 O 8 5.594386 5.735348 21.720113 6.0000 15.9994 + 902 7 F 9 5.768852 6.083823 19.167390 7.0000 18.9984 + 903 7 F 9 4.054181 3.470245 21.167042 7.0000 18.9984 + 904 5 N 7 11.543088 0.908704 16.134250 5.0000 14.0067 + 905 6 S 16 12.494341 2.188302 16.371140 6.0000 32.0650 + 906 6 S 16 12.249486 21.362286 16.252328 6.0000 32.0650 + 907 3 O 8 13.689529 21.146265 16.180831 6.0000 15.9994 + 908 3 O 8 11.590031 20.193592 15.669243 6.0000 15.9994 + 909 3 O 8 13.700009 1.909708 17.075746 6.0000 15.9994 + 910 3 O 8 12.462200 3.109905 15.290846 6.0000 15.9994 + 911 7 F 9 11.781977 2.850212 17.765872 7.0000 18.9984 + 912 7 F 9 12.070382 21.363974 17.956496 7.0000 18.9984 + 913 5 N 7 3.787557 19.731532 29.774110 5.0000 14.0067 + 914 6 S 16 2.458668 19.248605 28.879713 6.0000 32.0650 + 915 6 S 16 3.918080 21.286976 30.436482 6.0000 32.0650 + 916 3 O 8 4.498572 21.317107 31.831766 6.0000 15.9994 + 917 3 O 8 2.742314 0.246586 30.040844 6.0000 15.9994 + 918 3 O 8 2.275764 20.055667 27.671540 6.0000 15.9994 + 919 3 O 8 2.237749 17.785091 28.973317 6.0000 15.9994 + 920 7 F 9 1.552227 19.619247 30.292802 7.0000 18.9984 + 921 7 F 9 5.006355 21.633281 29.304492 7.0000 18.9984 + 922 5 N 7 8.566618 18.747250 28.875977 5.0000 14.0067 + 923 6 S 16 8.280298 20.289113 29.190724 6.0000 32.0650 + 924 6 S 16 8.503941 17.662973 30.191449 6.0000 32.0650 + 925 3 O 8 8.729009 18.227723 31.546800 6.0000 15.9994 + 926 3 O 8 9.053280 16.344800 29.808896 6.0000 15.9994 + 927 3 O 8 7.242288 20.485130 30.176905 6.0000 15.9994 + 928 3 O 8 9.482930 21.047766 29.215881 6.0000 15.9994 + 929 7 F 9 7.873083 20.653917 27.649133 7.0000 18.9984 + 930 7 F 9 6.934878 17.466390 30.053000 7.0000 18.9984 + 931 5 N 7 13.277355 16.215419 28.669693 5.0000 14.0067 + 932 6 S 16 12.035656 17.186524 28.300236 6.0000 32.0650 + 933 6 S 16 13.055694 14.761650 29.015260 6.0000 32.0650 + 934 3 O 8 14.119675 13.933788 28.490851 6.0000 15.9994 + 935 3 O 8 11.824616 14.125120 29.077197 6.0000 15.9994 + 936 3 O 8 11.529595 17.670021 29.629483 6.0000 15.9994 + 937 3 O 8 12.428542 17.929707 27.007766 6.0000 15.9994 + 938 7 F 9 11.060324 16.152092 27.575754 7.0000 18.9984 + 939 7 F 9 13.492075 14.897724 30.602306 7.0000 18.9984 + 940 5 N 7 2.765546 0.816747 16.427333 5.0000 14.0067 + 941 6 S 16 3.018016 1.469780 17.990745 6.0000 32.0650 + 942 6 S 16 3.804630 21.522238 15.783828 6.0000 32.0650 + 943 3 O 8 5.221288 21.764891 16.001279 6.0000 15.9994 + 944 3 O 8 3.358104 20.897981 14.530436 6.0000 15.9994 + 945 3 O 8 4.078851 2.429843 17.718352 6.0000 15.9994 + 946 3 O 8 1.960767 1.709782 18.933693 6.0000 15.9994 + 947 7 F 9 3.700815 0.360542 18.917530 7.0000 18.9984 + 948 7 F 9 3.579731 20.509391 16.943488 7.0000 18.9984 + 949 5 N 7 1.419265 6.596755 18.387169 5.0000 14.0067 + 950 6 S 16 0.270484 5.627618 17.937644 6.0000 32.0650 + 951 6 S 16 2.187057 7.489921 17.122734 6.0000 32.0650 + 952 3 O 8 2.686749 8.652902 17.792267 6.0000 15.9994 + 953 3 O 8 1.743142 7.593506 15.645014 6.0000 15.9994 + 954 3 O 8 0.037419 4.560539 18.910428 6.0000 15.9994 + 955 3 O 8 20.926042 6.061017 17.138819 6.0000 15.9994 + 956 7 F 9 1.077618 5.072513 16.525980 7.0000 18.9984 + 957 7 F 9 3.586174 6.675145 17.182304 7.0000 18.9984 + 958 5 N 7 21.261752 7.579752 23.442105 5.0000 14.0067 + 959 6 S 16 21.092843 7.927050 21.774486 6.0000 32.0650 + 960 6 S 16 20.561651 8.178347 24.906455 6.0000 32.0650 + 961 3 O 8 20.787994 7.526744 26.295679 6.0000 15.9994 + 962 3 O 8 19.214680 8.549236 24.744343 6.0000 15.9994 + 963 3 O 8 21.726987 9.059639 21.118376 6.0000 15.9994 + 964 3 O 8 20.525309 6.814652 21.010161 6.0000 15.9994 + 965 7 F 9 19.790376 8.757262 22.003766 7.0000 18.9984 + 966 7 F 9 21.521349 9.453038 24.936963 7.0000 18.9984 + 967 5 N 7 7.643012 4.855207 37.757604 5.0000 14.0067 + 968 6 S 16 7.650355 4.025132 39.310878 6.0000 32.0650 + 969 6 S 16 8.265876 6.321891 37.692789 6.0000 32.0650 + 970 3 O 8 8.906477 6.636726 36.399930 6.0000 15.9994 + 971 3 O 8 8.928825 6.898194 38.914286 6.0000 15.9994 + 972 3 O 8 8.875776 4.109198 40.059406 6.0000 15.9994 + 973 3 O 8 6.503322 4.431601 40.108391 6.0000 15.9994 + 974 7 F 9 7.637936 2.666301 38.502646 7.0000 18.9984 + 975 7 F 9 6.911765 7.147523 37.382078 7.0000 18.9984 + 976 5 N 7 6.497272 12.005204 20.290969 5.0000 14.0067 + 977 6 S 16 7.250056 12.541264 18.778131 6.0000 32.0650 + 978 6 S 16 7.142989 11.156066 21.546477 6.0000 32.0650 + 979 3 O 8 6.400473 11.031414 22.813552 6.0000 15.9994 + 980 3 O 8 8.549353 11.385238 21.751758 6.0000 15.9994 + 981 3 O 8 6.586653 12.666426 17.490598 6.0000 15.9994 + 982 3 O 8 8.286546 13.546069 18.984609 6.0000 15.9994 + 983 7 F 9 8.421316 11.506823 18.661546 7.0000 18.9984 + 984 7 F 9 6.904548 9.922412 20.735368 7.0000 18.9984 + 985 5 N 7 20.660136 10.457395 39.031311 5.0000 14.0067 + 986 6 S 16 0.034322 11.180511 38.067341 6.0000 32.0650 + 987 6 S 16 20.803973 10.119365 40.730897 6.0000 32.0650 + 988 3 O 8 0.259040 9.853131 41.394661 6.0000 15.9994 + 989 3 O 8 19.746041 9.451937 41.412167 6.0000 15.9994 + 990 3 O 8 0.757894 10.100398 37.365545 6.0000 15.9994 + 991 3 O 8 21.256040 12.113668 37.135159 6.0000 15.9994 + 992 7 F 9 0.848781 11.754400 39.386804 7.0000 18.9984 + 993 7 F 9 20.565158 11.558131 41.443779 7.0000 18.9984 + 994 5 N 7 20.515223 7.236365 33.089429 5.0000 14.0067 + 995 6 S 16 19.515962 7.815594 31.757587 6.0000 32.0650 + 996 6 S 16 21.193263 8.237926 34.174332 6.0000 32.0650 + 997 3 O 8 21.706994 7.631880 35.428303 6.0000 15.9994 + 998 3 O 8 20.585663 9.531265 34.358137 6.0000 15.9994 + 999 3 O 8 18.759087 8.981293 32.123673 6.0000 15.9994 + 1000 3 O 8 19.995572 7.535500 30.322306 6.0000 15.9994 + 1001 7 F 9 18.325301 6.775294 32.259579 7.0000 18.9984 + 1002 7 F 9 0.564690 8.363372 32.903780 7.0000 18.9984 + 1003 5 N 7 20.355505 20.247717 29.285421 5.0000 14.0067 + 1004 6 S 16 20.631135 -0.027927 29.538808 6.0000 32.0650 + 1005 6 S 16 20.624940 19.421815 27.687240 6.0000 32.0650 + 1006 3 O 8 21.099034 18.073607 28.017813 6.0000 15.9994 + 1007 3 O 8 21.233733 19.925941 26.434119 6.0000 15.9994 + 1008 3 O 8 19.452919 0.722623 30.002708 6.0000 15.9994 + 1009 3 O 8 21.830189 0.249330 30.324555 6.0000 15.9994 + 1010 7 F 9 20.929937 0.453537 28.027085 7.0000 18.9984 + 1011 7 F 9 19.084212 19.382988 27.340046 7.0000 18.9984 + 1012 5 N 7 14.094858 19.430018 21.516600 5.0000 14.0067 + 1013 6 S 16 15.303791 18.570061 22.074734 6.0000 32.0650 + 1014 6 S 16 14.212569 21.055541 21.387413 6.0000 32.0650 + 1015 3 O 8 15.420193 21.688289 21.973010 6.0000 15.9994 + 1016 3 O 8 12.977875 21.825493 21.534649 6.0000 15.9994 + 1017 3 O 8 15.746439 19.146627 23.407687 6.0000 15.9994 + 1018 3 O 8 15.168174 17.161563 21.722832 6.0000 15.9994 + 1019 7 F 9 16.404489 19.082266 21.134059 7.0000 18.9984 + 1020 7 F 9 14.467689 21.172767 19.708690 7.0000 18.9984 + 1021 5 N 7 15.852114 20.156756 33.113170 5.0000 14.0067 + 1022 6 S 16 17.417896 19.922086 33.006770 6.0000 32.0650 + 1023 6 S 16 15.274257 21.347371 32.061284 6.0000 32.0650 + 1024 3 O 8 13.925691 21.417275 31.638070 6.0000 15.9994 + 1025 3 O 8 16.179606 0.283004 31.191094 6.0000 15.9994 + 1026 3 O 8 17.761135 18.969093 34.038104 6.0000 15.9994 + 1027 3 O 8 17.879295 19.973325 31.634135 6.0000 15.9994 + 1028 7 F 9 17.816972 21.174666 33.855865 7.0000 18.9984 + 1029 7 F 9 15.064420 0.365485 33.414000 7.0000 18.9984 + 1030 5 N 7 6.315139 16.410999 17.731278 5.0000 14.0067 + 1031 6 S 16 5.075580 16.666593 16.647390 6.0000 32.0650 + 1032 6 S 16 7.829781 16.718901 17.503076 6.0000 32.0650 + 1033 3 O 8 8.852184 16.441401 18.523644 6.0000 15.9994 + 1034 3 O 8 8.155597 18.026799 17.010718 6.0000 15.9994 + 1035 3 O 8 4.642708 15.470675 15.886545 6.0000 15.9994 + 1036 3 O 8 4.153784 17.611310 17.130682 6.0000 15.9994 + 1037 7 F 9 5.804245 17.510631 15.563211 7.0000 18.9984 + 1038 7 F 9 7.912836 15.789884 16.159311 7.0000 18.9984 + 1039 5 N 7 6.007177 1.786211 34.938193 5.0000 14.0067 + 1040 6 S 16 6.320158 0.246807 34.944278 6.0000 32.0650 + 1041 6 S 16 4.614860 2.344151 35.410265 6.0000 32.0650 + 1042 3 O 8 3.392726 1.600048 35.184737 6.0000 15.9994 + 1043 3 O 8 4.546064 3.769748 35.225603 6.0000 15.9994 + 1044 3 O 8 5.348147 21.380167 35.804029 6.0000 15.9994 + 1045 3 O 8 6.712805 21.706096 33.558178 6.0000 15.9994 + 1046 7 F 9 7.592680 0.217701 35.826221 7.0000 18.9984 + 1047 7 F 9 5.024796 2.253500 37.016847 7.0000 18.9984 + 1048 5 N 7 12.272436 17.166824 16.580483 5.0000 14.0067 + 1049 6 S 16 12.976223 15.730749 16.292374 6.0000 32.0650 + 1050 6 S 16 11.896465 17.695309 18.222690 6.0000 32.0650 + 1051 3 O 8 12.056667 16.813614 19.412416 6.0000 15.9994 + 1052 3 O 8 10.944885 18.824298 18.331756 6.0000 15.9994 + 1053 3 O 8 13.104468 15.451307 14.779345 6.0000 15.9994 + 1054 3 O 8 13.868960 15.524626 17.437365 6.0000 15.9994 + 1055 7 F 9 11.579112 14.991505 16.491460 7.0000 18.9984 + 1056 7 F 9 13.196500 18.474357 18.401168 7.0000 18.9984 + 1057 5 N 7 9.525312 11.355552 27.839283 5.0000 14.0067 + 1058 6 S 16 8.986075 12.362918 26.598281 6.0000 32.0650 + 1059 6 S 16 9.577214 11.838592 29.587550 6.0000 32.0650 + 1060 3 O 8 8.962663 13.131775 29.921945 6.0000 15.9994 + 1061 3 O 8 10.612361 11.449503 30.519185 6.0000 15.9994 + 1062 3 O 8 7.581780 12.447732 26.499866 6.0000 15.9994 + 1063 3 O 8 9.705263 13.599032 26.597199 6.0000 15.9994 + 1064 7 F 9 9.447932 11.619166 25.175803 7.0000 18.9984 + 1065 7 F 9 8.543962 10.862233 29.910066 7.0000 18.9984 + 1066 5 N 7 14.013316 1.234934 26.834039 5.0000 14.0067 + 1067 6 S 16 13.215090 1.346637 25.321949 6.0000 32.0650 + 1068 6 S 16 14.832497 21.633765 27.141967 6.0000 32.0650 + 1069 3 O 8 15.915261 0.018810 28.077817 6.0000 15.9994 + 1070 3 O 8 14.920397 20.637953 26.075992 6.0000 15.9994 + 1071 3 O 8 13.981176 2.176483 24.299844 6.0000 15.9994 + 1072 3 O 8 12.657860 0.021621 24.841726 6.0000 15.9994 + 1073 7 F 9 11.776664 1.738632 25.989341 7.0000 18.9984 + 1074 7 F 9 13.731958 21.214451 28.254044 7.0000 18.9984 + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 60 + 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.]: 0.000000 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 20 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 250.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -150 149 Points: 300 + PW_GRID| Bounds 2 -150 149 Points: 300 + PW_GRID| Bounds 3 -300 299 Points: 600 + PW_GRID| Volume element (a.u.^3) 0.2584E-02 Volume (a.u.^3) 139513.0945 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 964285.7 964500 964200 + PW_GRID| G-Rays 3214.3 3215 3214 + PW_GRID| Real Space Points 964285.7 1080000 900000 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 83.3 + 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 -180 179 Points: 360 + PW_GRID| Volume element (a.u.^3) 0.1196E-01 Volume (a.u.^3) 139513.0945 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 208285.7 209700 207360 + PW_GRID| G-Rays 1157.1 1165 1152 + PW_GRID| Real Space Points 208285.7 259200 194400 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 27.8 + 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 -100 99 Points: 200 + PW_GRID| Volume element (a.u.^3) 0.6976E-01 Volume (a.u.^3) 139513.0945 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 35714.3 36400 35100 + PW_GRID| G-Rays 357.1 364 351 + PW_GRID| Real Space Points 35714.3 40000 20000 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 9.3 + 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 -60 59 Points: 120 + PW_GRID| Volume element (a.u.^3) 0.3229 Volume (a.u.^3) 139513.0945 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 7714.3 8280 7020 + PW_GRID| G-Rays 128.6 138 117 + PW_GRID| Real Space Points 7714.3 14400 7200 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -150 149 Points: 300 + RS_GRID| Bounds 2 -150 149 Points: 300 + RS_GRID| Bounds 3 -300 299 Points: 600 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 24 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 198.0 198 198 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 123.0 123 123 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 133.7 134 133 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -90 89 Points: 180 + RS_GRID| Bounds 3 -180 179 Points: 360 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 25 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 140.0 140 140 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 95.0 95 95 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 101.4 102 101 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -50 49 Points: 100 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -100 99 Points: 200 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -60 59 Points: 120 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + MD_PAR| Molecular dynamics protocol (MD input parameters) + MD_PAR| Ensemble type NPT_I + MD_PAR| Number of time steps 5 + MD_PAR| Time step [fs] 1.000000 + MD_PAR| Temperature [K] 500.000000 + MD_PAR| Temperature tolerance [K] 0.000000 + MD_PAR| Pressure [bar] 1.013250 + MD_PAR| Barostat time constant [fs] 1000.000000 + MD_PAR| Print MD information every 1 step(s) + MD_PAR| File type Print frequency [steps] File names + MD_PAR| Coordinates 1 Li-LiFSI-DME-1-1-pos-1.xyz + MD_PAR| Cell 1 Li-LiFSI-DME-1-1-1.cell + MD_PAR| Velocities 0 Li-LiFSI-DME-1-1-vel-1.xyz + MD_PAR| Energies 1 Li-LiFSI-DME-1-1-1.ener + MD_PAR| Dump 1 Li-LiFSI-DME-1-1-1.restart + + ROT| Rotational analysis information + ROT| Principal axes and moments of inertia [a.u.] + ROT| 1 2 3 + ROT| Eigenvalues 5.62921029634E+09 9.84571723114E+09 1.00121794909E+10 + ROT| x 0.070800944412 -0.607382183395 -0.791248449961 + ROT| y -0.022619572734 0.792057519541 -0.610027245840 + ROT| z 0.997233965125 0.061088206987 0.042339694938 + ROT| Number of rotovibrational vectors 6 + + DOF| Calculation of degrees of freedom + DOF| Number of atoms 1074 + DOF| Number of intramolecular constraints 0 + DOF| Number of intermolecular constraints 0 + DOF| Invariants (translations + rotations) 3 + DOF| Degrees of freedom 3219 + + DOF| Restraints information + DOF| Number of intramolecular restraints 0 + DOF| Number of intermolecular restraints 0 + + THERMOSTAT| Thermostat information for PARTICLES + THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling + THERMOSTAT| CSVR time constant [fs] 100.000000 + THERMOSTAT| Initial kinetic energy -0.340689694265E-01 + THERMOSTAT| End of thermostat information for PARTICLES + + THERMOSTAT| Thermostat information for BAROSTAT + THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling + THERMOSTAT| CSVR time constant [fs] 100.000000 + THERMOSTAT| Initial kinetic energy 0.491856527728E-03 + THERMOSTAT| End of thermostat information for BAROSTAT + + MD_VEL| Velocities initialization + MD_VEL| Initial temperature [K] 675.716126 + MD_VEL| COM velocity 0.0000002795 0.0000007828 0.0000001838 + + 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: Li + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 3.00 + Total number of electrons 3.00 + Multiplicity not specified + S 2.00 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.183917E-01 -7.254884366899 + 2 0.708463E-03 -7.255014625585 + 3 0.226207E-04 -7.255014906100 + 4 0.769981E-08 -7.255014906338 + + Energy components [Hartree] Total Energy :: -7.255014906338 + Band Energy :: -3.727476619919 + Kinetic Energy :: 6.647757001546 + Potential Energy :: -13.902771907884 + Virial (-V/T) :: 2.091347789134 + Core Energy :: -9.649997762855 + XC Energy :: -1.650332001141 + Coulomb Energy :: 4.045314857659 + Total Pseudopotential Energy :: -16.330257395237 + Local Pseudopotential Energy :: -16.330257395237 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.325026308350 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -1.833585 -49.894397 + 2 0 1.000 -0.060306 -1.641003 + + + Total Electron Density at R=0: 5.597914 + + 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 + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.702811 -15.577904332270 + 2 0.612408 -15.588447180504 + 3 0.955344E-02 -15.655871208406 + 4 0.223754E-02 -15.655885053552 + 5 0.157183E-02 -15.655885461027 + 6 0.124953E-02 -15.655885607150 + 7 0.312011E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983128125584 + Kinetic Energy :: 11.754765134683 + Potential Energy :: -27.410650992750 + Virial (-V/T) :: 2.331875684345 + Core Energy :: -26.153522949072 + XC Energy :: -3.157392363346 + Coulomb Energy :: 13.655029454351 + Total Pseudopotential Energy :: -37.943026860963 + Local Pseudopotential Energy :: -39.220419683052 + Nonlocal Pseudopotential Energy :: 1.277392822089 + Confinement :: 0.347387772086 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861522 -23.443215 + + 1 1 4.000 -0.315021 -8.572154 + + + Total Electron Density at R=0: 0.000093 + + 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: N + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 5.00 + Total number of electrons 7.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 3.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.314603 -9.513311037226 + 2 0.240982 -9.524715106536 + 3 0.171660E-02 -9.545365478140 + 4 0.189497E-03 -9.545366407342 + 5 0.115171E-03 -9.545366414563 + 6 0.842367E-04 -9.545366416530 + 7 0.416372E-07 -9.545366418792 + + Energy components [Hartree] Total Energy :: -9.545366418792 + Band Energy :: -2.053285301135 + Kinetic Energy :: 6.740378038236 + Potential Energy :: -16.285744457028 + Virial (-V/T) :: 2.416147041701 + Core Energy :: -15.542519058333 + XC Energy :: -2.163416690174 + Coulomb Energy :: 8.160569329715 + Total Pseudopotential Energy :: -22.320027271038 + Local Pseudopotential Energy :: -23.240219346165 + Nonlocal Pseudopotential Energy :: 0.920192075127 + Confinement :: 0.371301744695 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.663125 -18.044549 + + 1 1 3.000 -0.242345 -6.594545 + + + Total Electron Density at R=0: 0.000019 + + Guess for atomic kind: S + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 6.00 + Total number of electrons 16.00 + Multiplicity not specified + S [ 2.00 2.00] 2.00 + P [ 6.00] 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.506127E-01 -9.947327174035 + 2 0.268535E-01 -9.947806097329 + 3 0.416209E-04 -9.948003730091 + 4 0.374461E-07 -9.948003730535 + + Energy components [Hartree] Total Energy :: -9.948003730535 + Band Energy :: -2.105895662988 + Kinetic Energy :: 3.753358161068 + Potential Energy :: -13.701361891603 + Virial (-V/T) :: 3.650427511480 + Core Energy :: -16.361135329452 + XC Energy :: -2.059734796104 + Coulomb Energy :: 8.472866395021 + Total Pseudopotential Energy :: -20.171145086058 + Local Pseudopotential Energy :: -22.366310416427 + Nonlocal Pseudopotential Energy :: 2.195165330369 + Confinement :: 0.566515955377 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.599768 -16.320517 + + 1 1 4.000 -0.226590 -6.165825 + + + Total Electron Density at R=0: 0.000005 + + Guess for atomic kind: F + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 7.00 + Total number of electrons 9.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 1.27670 -23.767682627776 + 2 1.00587 -23.792509619348 + 3 0.422975E-01 -23.938936406232 + 4 0.659061E-03 -23.939146915818 + 5 0.314489E-03 -23.939146955472 + 6 0.205787E-03 -23.939146962157 + 7 0.178888E-05 -23.939146967162 + 8 0.363113E-06 -23.939146967163 + + Energy components [Hartree] Total Energy :: -23.939146967163 + Band Energy :: -4.144744434921 + Kinetic Energy :: 18.766429891734 + Potential Energy :: -42.705576858897 + Virial (-V/T) :: 2.275636714350 + Core Energy :: -40.734808518017 + XC Energy :: -4.364157245549 + Coulomb Energy :: 21.159818796404 + Total Pseudopotential Energy :: -59.535269785357 + Local Pseudopotential Energy :: -61.232885401575 + Nonlocal Pseudopotential Energy :: 1.697615616218 + Confinement :: 0.340313756054 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -1.083668 -29.488103 + + 1 1 5.000 -0.395482 -10.761605 + + + Total Electron Density at R=0: 0.000149 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 3816 3816.000 1.000 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 Li 1 2.879576 0.120424 + 2 Li 1 2.820266 0.179734 + 3 Li 1 2.815116 0.184884 + 4 Li 1 2.842297 0.157703 + 5 Li 1 2.844536 0.155464 + 6 Li 1 2.908205 0.091795 + 7 Li 1 2.862254 0.137746 + 8 Li 1 2.784804 0.215196 + 9 Li 1 2.738682 0.261318 + 10 Li 1 2.807323 0.192677 + 11 Li 1 2.833327 0.166673 + 12 Li 1 2.834192 0.165808 + 13 Li 1 2.785988 0.214012 + 14 Li 1 2.858604 0.141396 + 15 Li 1 2.822501 0.177499 + 16 Li 1 2.744854 0.255146 + 17 Li 1 2.735151 0.264849 + 18 Li 1 2.752929 0.247071 + 19 Li 1 2.775752 0.224248 + 20 Li 1 2.816487 0.183513 + 21 Li 1 2.825692 0.174308 + 22 Li 1 2.787058 0.212942 + 23 Li 1 2.757630 0.242370 + 24 Li 1 2.791286 0.208714 + 25 Li 1 2.857003 0.142997 + 26 Li 1 2.845626 0.154374 + 27 Li 1 2.869554 0.130446 + 28 Li 1 2.836546 0.163454 + 29 Li 1 2.881456 0.118544 + 30 Li 1 2.868010 0.131990 + 31 Li 1 2.862434 0.137566 + 32 Li 1 2.874728 0.125272 + 33 Li 1 2.845258 0.154742 + 34 Li 1 2.882403 0.117597 + 35 Li 1 2.886854 0.113146 + 36 Li 1 2.864466 0.135534 + 37 Li 1 3.125834 -0.125834 + 38 Li 1 3.139251 -0.139251 + 39 Li 1 3.139205 -0.139205 + 40 Li 1 3.133694 -0.133694 + 41 Li 1 3.129229 -0.129229 + 42 Li 1 3.126348 -0.126348 + 43 Li 1 3.136911 -0.136911 + 44 Li 1 3.100210 -0.100210 + 45 Li 1 3.132170 -0.132170 + 46 Li 1 3.111709 -0.111709 + 47 Li 1 3.147717 -0.147717 + 48 Li 1 3.109587 -0.109587 + 49 Li 1 3.139871 -0.139871 + 50 Li 1 3.125959 -0.125959 + 51 Li 1 3.126773 -0.126773 + 52 Li 1 3.119144 -0.119144 + 53 Li 1 3.118280 -0.118280 + 54 Li 1 3.132008 -0.132008 + 55 Li 1 3.121384 -0.121384 + 56 Li 1 3.124998 -0.124998 + 57 Li 1 3.147143 -0.147143 + 58 Li 1 3.137893 -0.137893 + 59 Li 1 3.142274 -0.142274 + 60 Li 1 3.120995 -0.120995 + 61 Li 1 3.117294 -0.117294 + 62 Li 1 3.134572 -0.134572 + 63 Li 1 3.117545 -0.117545 + 64 Li 1 3.093009 -0.093009 + 65 Li 1 3.112216 -0.112216 + 66 Li 1 3.147817 -0.147817 + 67 Li 1 3.122711 -0.122711 + 68 Li 1 3.135782 -0.135782 + 69 Li 1 3.108477 -0.108477 + 70 Li 1 3.134849 -0.134849 + 71 Li 1 3.098808 -0.098808 + 72 Li 1 3.108986 -0.108986 + 73 Li 1 3.022724 -0.022724 + 74 Li 1 3.019319 -0.019319 + 75 Li 1 3.026002 -0.026002 + 76 Li 1 3.023178 -0.023178 + 77 Li 1 3.021277 -0.021277 + 78 Li 1 3.020086 -0.020086 + 79 Li 1 3.024673 -0.024673 + 80 Li 1 3.020878 -0.020878 + 81 Li 1 3.018978 -0.018978 + 82 Li 1 3.019928 -0.019928 + 83 Li 1 3.025932 -0.025932 + 84 Li 1 3.018132 -0.018132 + 85 Li 1 3.020756 -0.020756 + 86 Li 1 3.025060 -0.025060 + 87 Li 1 3.027322 -0.027322 + 88 Li 1 3.025379 -0.025379 + 89 Li 1 3.021631 -0.021631 + 90 Li 1 3.021145 -0.021145 + 91 Li 1 3.021103 -0.021103 + 92 Li 1 3.021505 -0.021505 + 93 Li 1 3.026068 -0.026068 + 94 Li 1 3.017968 -0.017968 + 95 Li 1 3.021858 -0.021858 + 96 Li 1 3.021440 -0.021440 + 97 Li 1 3.019444 -0.019444 + 98 Li 1 3.030022 -0.030022 + 99 Li 1 3.023626 -0.023626 + 100 Li 1 3.021097 -0.021097 + 101 Li 1 3.030492 -0.030492 + 102 Li 1 3.021717 -0.021717 + 103 Li 1 3.022991 -0.022991 + 104 Li 1 3.029228 -0.029228 + 105 Li 1 3.021165 -0.021165 + 106 Li 1 3.017517 -0.017517 + 107 Li 1 3.017391 -0.017391 + 108 Li 1 3.027171 -0.027171 + 109 Li 1 3.023064 -0.023064 + 110 Li 1 3.018222 -0.018222 + 111 Li 1 3.025811 -0.025811 + 112 Li 1 3.026078 -0.026078 + 113 Li 1 3.015515 -0.015515 + 114 Li 1 3.025527 -0.025527 + 115 Li 1 3.027150 -0.027150 + 116 Li 1 3.016203 -0.016203 + 117 Li 1 3.022396 -0.022396 + 118 Li 1 3.021171 -0.021171 + 119 Li 1 3.026161 -0.026161 + 120 Li 1 3.030402 -0.030402 + 121 Li 1 3.019349 -0.019349 + 122 Li 1 3.020492 -0.020492 + 123 Li 1 3.019180 -0.019180 + 124 Li 1 3.024514 -0.024514 + 125 Li 1 3.023010 -0.023010 + 126 Li 1 3.015291 -0.015291 + 127 Li 1 3.022404 -0.022404 + 128 Li 1 3.023955 -0.023955 + 129 Li 1 3.024579 -0.024579 + 130 Li 1 3.024610 -0.024610 + 131 Li 1 3.022758 -0.022758 + 132 Li 1 3.015604 -0.015604 + 133 Li 1 3.022668 -0.022668 + 134 Li 1 3.024302 -0.024302 + 135 Li 1 3.024927 -0.024927 + 136 Li 1 3.023553 -0.023553 + 137 Li 1 3.021682 -0.021682 + 138 Li 1 3.022765 -0.022765 + 139 Li 1 3.022078 -0.022078 + 140 Li 1 3.022214 -0.022214 + 141 Li 1 3.028228 -0.028228 + 142 Li 1 3.021546 -0.021546 + 143 Li 1 3.020297 -0.020297 + 144 Li 1 3.025425 -0.025425 + 145 Li 1 3.124616 -0.124616 + 146 Li 1 3.100549 -0.100549 + 147 Li 1 3.101322 -0.101322 + 148 Li 1 3.087112 -0.087112 + 149 Li 1 3.105155 -0.105155 + 150 Li 1 3.101025 -0.101025 + 151 Li 1 3.103048 -0.103048 + 152 Li 1 3.124386 -0.124386 + 153 Li 1 3.105115 -0.105115 + 154 Li 1 3.090702 -0.090702 + 155 Li 1 3.110648 -0.110648 + 156 Li 1 3.098341 -0.098341 + 157 Li 1 3.102849 -0.102849 + 158 Li 1 3.121340 -0.121340 + 159 Li 1 3.103080 -0.103080 + 160 Li 1 3.105277 -0.105277 + 161 Li 1 3.076058 -0.076058 + 162 Li 1 3.094004 -0.094004 + 163 Li 1 3.106882 -0.106882 + 164 Li 1 3.079564 -0.079564 + 165 Li 1 3.102982 -0.102982 + 166 Li 1 3.104996 -0.104996 + 167 Li 1 3.092924 -0.092924 + 168 Li 1 3.102802 -0.102802 + 169 Li 1 3.092728 -0.092728 + 170 Li 1 3.115447 -0.115447 + 171 Li 1 3.122013 -0.122013 + 172 Li 1 3.118080 -0.118080 + 173 Li 1 3.102540 -0.102540 + 174 Li 1 3.117283 -0.117283 + 175 Li 1 3.110771 -0.110771 + 176 Li 1 3.108844 -0.108844 + 177 Li 1 3.089494 -0.089494 + 178 Li 1 3.116006 -0.116006 + 179 Li 1 3.095150 -0.095150 + 180 Li 1 3.114749 -0.114749 + 181 Li 1 2.934895 0.065105 + 182 Li 1 2.877455 0.122545 + 183 Li 1 2.885944 0.114056 + 184 Li 1 2.918213 0.081787 + 185 Li 1 2.865894 0.134106 + 186 Li 1 2.847076 0.152924 + 187 Li 1 2.872557 0.127443 + 188 Li 1 2.864207 0.135793 + 189 Li 1 2.852163 0.147837 + 190 Li 1 2.890610 0.109390 + 191 Li 1 2.877744 0.122256 + 192 Li 1 2.872765 0.127235 + 193 Li 1 2.926493 0.073507 + 194 Li 1 2.894008 0.105992 + 195 Li 1 2.904020 0.095980 + 196 Li 1 2.831849 0.168151 + 197 Li 1 2.853485 0.146515 + 198 Li 1 2.835317 0.164683 + 199 Li 1 2.860090 0.139910 + 200 Li 1 2.842754 0.157246 + 201 Li 1 2.862877 0.137123 + 202 Li 1 2.910558 0.089442 + 203 Li 1 2.899351 0.100649 + 204 Li 1 2.884964 0.115036 + 205 Li 1 2.788914 0.211086 + 206 Li 1 2.931639 0.068361 + 207 Li 1 2.823546 0.176454 + 208 Li 1 2.932678 0.067322 + 209 Li 1 2.862026 0.137974 + 210 Li 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0.910622 0.089378 + 738 H 4 0.903672 0.096328 + 739 H 4 0.913050 0.086950 + 740 H 4 0.944012 0.055988 + 741 H 4 0.889754 0.110246 + 742 H 4 0.929494 0.070506 + 743 H 4 0.912738 0.087262 + 744 H 4 0.913093 0.086907 + 745 Li 1 2.323090 0.676910 + 746 Li 1 2.266945 0.733055 + 747 Li 1 2.216887 0.783113 + 748 Li 1 2.352097 0.647903 + 749 Li 1 2.377363 0.622637 + 750 Li 1 2.335130 0.664870 + 751 Li 1 2.368923 0.631077 + 752 Li 1 2.302955 0.697045 + 753 Li 1 2.323792 0.676208 + 754 Li 1 2.302899 0.697101 + 755 Li 1 2.250778 0.749222 + 756 Li 1 2.240518 0.759482 + 757 Li 1 2.382563 0.617437 + 758 Li 1 2.233134 0.766866 + 759 Li 1 2.321747 0.678253 + 760 Li 1 2.283338 0.716662 + 761 Li 1 2.357760 0.642240 + 762 Li 1 2.282711 0.717289 + 763 Li 1 2.401834 0.598166 + 764 Li 1 2.381258 0.618742 + 765 Li 1 2.351836 0.648164 + 766 Li 1 2.344784 0.655216 + 767 Li 1 2.274154 0.725846 + 768 Li 1 2.368457 0.631543 + 769 Li 1 2.344691 0.655309 + 770 Li 1 2.294723 0.705277 + 771 Li 1 2.300342 0.699658 + 772 Li 1 2.344046 0.655954 + 773 Li 1 2.320144 0.679856 + 774 Li 1 2.332175 0.667825 + 775 Li 1 2.328179 0.671821 + 776 Li 1 2.332487 0.667513 + 777 Li 1 2.270477 0.729523 + 778 N 5 5.530218 -0.530218 + 779 S 6 5.214797 0.785203 + 780 S 6 5.156885 0.843115 + 781 O 3 6.354681 -0.354681 + 782 O 3 6.358939 -0.358939 + 783 O 3 6.307999 -0.307999 + 784 O 3 6.337514 -0.337514 + 785 F 7 7.196846 -0.196846 + 786 F 7 7.339434 -0.339434 + 787 N 5 5.586965 -0.586965 + 788 S 6 5.205553 0.794447 + 789 S 6 5.255479 0.744521 + 790 O 3 6.367572 -0.367572 + 791 O 3 6.378948 -0.378948 + 792 O 3 6.359336 -0.359336 + 793 O 3 6.276854 -0.276854 + 794 F 7 7.230812 -0.230812 + 795 F 7 7.198461 -0.198461 + 796 N 5 5.496490 -0.496490 + 797 S 6 5.160617 0.839383 + 798 S 6 5.151691 0.848309 + 799 O 3 6.430446 -0.430446 + 800 O 3 6.296668 -0.296668 + 801 O 3 6.461323 -0.461323 + 802 O 3 6.300078 -0.300078 + 803 F 7 7.146412 -0.146412 + 804 F 7 7.311169 -0.311169 + 805 N 5 5.657227 -0.657227 + 806 S 6 5.164024 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5.587048 -0.587048 + 842 S 6 5.244574 0.755426 + 843 S 6 5.220736 0.779264 + 844 O 3 6.285816 -0.285816 + 845 O 3 6.357504 -0.357504 + 846 O 3 6.372325 -0.372325 + 847 O 3 6.222528 -0.222528 + 848 F 7 7.220028 -0.220028 + 849 F 7 7.235901 -0.235901 + 850 N 5 5.473103 -0.473103 + 851 S 6 5.186237 0.813763 + 852 S 6 5.226710 0.773290 + 853 O 3 6.387535 -0.387535 + 854 O 3 6.315092 -0.315092 + 855 O 3 6.381038 -0.381038 + 856 O 3 6.436503 -0.436503 + 857 F 7 7.219255 -0.219255 + 858 F 7 7.169521 -0.169521 + 859 N 5 5.483634 -0.483634 + 860 S 6 5.151559 0.848441 + 861 S 6 5.215245 0.784755 + 862 O 3 6.421839 -0.421839 + 863 O 3 6.342349 -0.342349 + 864 O 3 6.370986 -0.370986 + 865 O 3 6.414457 -0.414457 + 866 F 7 7.162881 -0.162881 + 867 F 7 7.186020 -0.186020 + 868 N 5 5.520171 -0.520171 + 869 S 6 5.178472 0.821528 + 870 S 6 5.200197 0.799803 + 871 O 3 6.323093 -0.323093 + 872 O 3 6.395208 -0.395208 + 873 O 3 6.469980 -0.469980 + 874 O 3 6.381078 -0.381078 + 875 F 7 7.303683 -0.303683 + 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6.411420 -0.411420 + 946 O 3 6.324865 -0.324865 + 947 F 7 7.191348 -0.191348 + 948 F 7 7.215599 -0.215599 + 949 N 5 5.402285 -0.402285 + 950 S 6 5.139058 0.860942 + 951 S 6 5.202290 0.797710 + 952 O 3 6.299225 -0.299225 + 953 O 3 6.361175 -0.361175 + 954 O 3 6.355923 -0.355923 + 955 O 3 6.473574 -0.473574 + 956 F 7 7.316654 -0.316654 + 957 F 7 7.234464 -0.234464 + 958 N 5 5.600205 -0.600205 + 959 S 6 5.194601 0.805399 + 960 S 6 5.178040 0.821960 + 961 O 3 6.439643 -0.439643 + 962 O 3 6.280079 -0.280079 + 963 O 3 6.413671 -0.413671 + 964 O 3 6.341642 -0.341642 + 965 F 7 7.251939 -0.251939 + 966 F 7 7.205177 -0.205177 + 967 N 5 5.526560 -0.526560 + 968 S 6 5.234215 0.765785 + 969 S 6 5.221958 0.778042 + 970 O 3 6.428955 -0.428955 + 971 O 3 6.389229 -0.389229 + 972 O 3 6.316736 -0.316736 + 973 O 3 6.333828 -0.333828 + 974 F 7 7.183928 -0.183928 + 975 F 7 7.269532 -0.269532 + 976 N 5 5.587401 -0.587401 + 977 S 6 5.182185 0.817815 + 978 S 6 5.192893 0.807107 + 979 O 3 6.399147 -0.399147 + 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6 5.163719 0.836281 + 1015 O 3 6.353507 -0.353507 + 1016 O 3 6.364535 -0.364535 + 1017 O 3 6.376886 -0.376886 + 1018 O 3 6.387246 -0.387246 + 1019 F 7 7.153910 -0.153910 + 1020 F 7 7.284632 -0.284632 + 1021 N 5 5.505896 -0.505896 + 1022 S 6 5.245992 0.754008 + 1023 S 6 5.212424 0.787576 + 1024 O 3 6.284677 -0.284677 + 1025 O 3 6.385194 -0.385194 + 1026 O 3 6.385521 -0.385521 + 1027 O 3 6.293749 -0.293749 + 1028 F 7 7.211049 -0.211049 + 1029 F 7 7.254996 -0.254996 + 1030 N 5 5.445142 -0.445142 + 1031 S 6 5.167051 0.832949 + 1032 S 6 5.196310 0.803690 + 1033 O 3 6.356975 -0.356975 + 1034 O 3 6.363438 -0.363438 + 1035 O 3 6.447121 -0.447121 + 1036 O 3 6.275683 -0.275683 + 1037 F 7 7.167898 -0.167898 + 1038 F 7 7.247932 -0.247932 + 1039 N 5 5.383990 -0.383990 + 1040 S 6 5.187270 0.812730 + 1041 S 6 5.241250 0.758750 + 1042 O 3 6.346895 -0.346895 + 1043 O 3 6.327773 -0.327773 + 1044 O 3 6.409018 -0.409018 + 1045 O 3 6.408409 -0.408409 + 1046 F 7 7.146575 -0.146575 + 1047 F 7 7.282304 -0.282304 + 1048 N 5 5.513255 -0.513255 + 1049 S 6 5.123917 0.876083 + 1050 S 6 5.178785 0.821215 + 1051 O 3 6.449248 -0.449248 + 1052 O 3 6.380437 -0.380437 + 1053 O 3 6.385807 -0.385807 + 1054 O 3 6.362208 -0.362208 + 1055 F 7 7.210900 -0.210900 + 1056 F 7 7.150225 -0.150225 + 1057 N 5 5.589150 -0.589150 + 1058 S 6 5.240770 0.759230 + 1059 S 6 5.209825 0.790175 + 1060 O 3 6.422220 -0.422220 + 1061 O 3 6.330498 -0.330498 + 1062 O 3 6.295808 -0.295808 + 1063 O 3 6.318709 -0.318709 + 1064 F 7 7.303048 -0.303048 + 1065 F 7 7.079897 -0.079897 + 1066 N 5 5.490908 -0.490908 + 1067 S 6 5.125787 0.874213 + 1068 S 6 5.160443 0.839557 + 1069 O 3 6.367012 -0.367012 + 1070 O 3 6.346255 -0.346255 + 1071 O 3 6.359311 -0.359311 + 1072 O 3 6.466435 -0.466435 + 1073 F 7 7.190344 -0.190344 + 1074 F 7 7.217648 -0.217648 + # Total charge 3816.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 Li 1 3.000 2.975 0.025 + 2 Li 1 3.000 2.948 0.052 + 3 Li 1 3.000 2.941 0.059 + 4 Li 1 3.000 2.954 0.046 + 5 Li 1 3.000 2.964 0.036 + 6 Li 1 3.000 2.990 0.010 + 7 Li 1 3.000 2.962 0.038 + 8 Li 1 3.000 2.933 0.067 + 9 Li 1 3.000 2.915 0.085 + 10 Li 1 3.000 2.938 0.062 + 11 Li 1 3.000 2.953 0.047 + 12 Li 1 3.000 2.957 0.043 + 13 Li 1 3.000 2.938 0.062 + 14 Li 1 3.000 3.009 -0.009 + 15 Li 1 3.000 2.942 0.058 + 16 Li 1 3.000 2.907 0.093 + 17 Li 1 3.000 2.909 0.091 + 18 Li 1 3.000 2.910 0.090 + 19 Li 1 3.000 2.925 0.075 + 20 Li 1 3.000 2.958 0.042 + 21 Li 1 3.000 2.947 0.053 + 22 Li 1 3.000 2.922 0.078 + 23 Li 1 3.000 2.917 0.083 + 24 Li 1 3.000 2.926 0.074 + 25 Li 1 3.000 2.961 0.039 + 26 Li 1 3.000 2.961 0.039 + 27 Li 1 3.000 2.965 0.035 + 28 Li 1 3.000 2.956 0.044 + 29 Li 1 3.000 2.972 0.028 + 30 Li 1 3.000 2.968 0.032 + 31 Li 1 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6.219 -0.219 + 1073 F 7 7.000 7.258 -0.258 + 1074 F 7 7.000 7.283 -0.283 + + Total Charge 0.191 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8580.117372366823474 + + MD_INI| MD initialization + MD_INI| Potential energy [hartree] -0.858011737237E+04 + MD_INI| Kinetic energy [hartree] 0.344412489389E+01 + MD_INI| Temperature [K] 675.717506 + MD_INI| Barostat temperature [K] 393.690249 + MD_INI| Pressure [bar] -2.752268161281E+03 + MD_INI| Cell volume [bohr^3] 1.395130945403E+05 + MD_INI| Cell volume [ang^3] 2.067370738996E+04 + MD_INI| Cell lengths [bohr] 4.12351272E+01 4.12351272E+01 8.20503229E+01 + MD_INI| Cell lengths [ang] 2.18206895E+01 2.18206895E+01 4.34191608E+01 + MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2711214 cutoff [a.u.] 250.00 + count for grid 2: 1806533 cutoff [a.u.] 83.33 + count for grid 3: 1216169 cutoff [a.u.] 27.78 + count for grid 4: 755646 cutoff [a.u.] 9.26 + total gridlevel count : 6489562 + + PW_GRID| Information for grid number 5 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 250.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -150 149 Points: 300 + PW_GRID| Bounds 2 -150 149 Points: 300 + PW_GRID| Bounds 3 -300 299 Points: 600 + PW_GRID| Volume element (a.u.^3) 0.2584E-02 Volume (a.u.^3) 139520.5007 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 964285.7 964500 964200 + PW_GRID| G-Rays 3214.3 3215 3214 + PW_GRID| Real Space Points 964285.7 1080000 900000 + + PW_GRID| Information for grid number 6 + PW_GRID| Number of the reference grid 5 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 83.3 + 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 -180 179 Points: 360 + PW_GRID| Volume element (a.u.^3) 0.1196E-01 Volume (a.u.^3) 139520.5007 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 208285.7 209700 207360 + PW_GRID| G-Rays 1157.1 1165 1152 + PW_GRID| Real Space Points 208285.7 259200 194400 + + PW_GRID| Information for grid number 7 + PW_GRID| Number of the reference grid 5 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 27.8 + 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 -100 99 Points: 200 + PW_GRID| Volume element (a.u.^3) 0.6976E-01 Volume (a.u.^3) 139520.5007 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 35714.3 36400 35100 + PW_GRID| G-Rays 357.1 364 351 + PW_GRID| Real Space Points 35714.3 40000 20000 + + PW_GRID| Information for grid number 8 + PW_GRID| Number of the reference grid 5 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 9.3 + 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 -60 59 Points: 120 + PW_GRID| Volume element (a.u.^3) 0.3230 Volume (a.u.^3) 139520.5007 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 7714.3 8280 7020 + PW_GRID| G-Rays 128.6 138 117 + PW_GRID| Real Space Points 7714.3 14400 7200 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -150 149 Points: 300 + RS_GRID| Bounds 2 -150 149 Points: 300 + RS_GRID| Bounds 3 -300 299 Points: 600 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 24 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 198.0 198 198 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 123.0 123 123 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 133.7 134 133 + + RS_GRID| Information for grid number 6 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -90 89 Points: 180 + RS_GRID| Bounds 3 -180 179 Points: 360 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 25 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 140.0 140 140 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 95.0 95 95 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 101.4 102 101 + + RS_GRID| Information for grid number 7 + RS_GRID| Bounds 1 -50 49 Points: 100 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -100 99 Points: 200 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 8 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -60 59 Points: 120 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 Li 1 2.880391 0.119609 + 2 Li 1 2.821244 0.178756 + 3 Li 1 2.818953 0.181047 + 4 Li 1 2.844864 0.155136 + 5 Li 1 2.840712 0.159288 + 6 Li 1 2.908651 0.091349 + 7 Li 1 2.861666 0.138334 + 8 Li 1 2.783710 0.216290 + 9 Li 1 2.736865 0.263135 + 10 Li 1 2.808468 0.191532 + 11 Li 1 2.834838 0.165162 + 12 Li 1 2.835728 0.164272 + 13 Li 1 2.788173 0.211827 + 14 Li 1 2.857242 0.142758 + 15 Li 1 2.827822 0.172178 + 16 Li 1 2.746691 0.253309 + 17 Li 1 2.738294 0.261706 + 18 Li 1 2.754992 0.245008 + 19 Li 1 2.776204 0.223796 + 20 Li 1 2.816808 0.183192 + 21 Li 1 2.823547 0.176453 + 22 Li 1 2.789212 0.210788 + 23 Li 1 2.754298 0.245702 + 24 Li 1 2.790798 0.209202 + 25 Li 1 2.858227 0.141773 + 26 Li 1 2.846041 0.153959 + 27 Li 1 2.874735 0.125265 + 28 Li 1 2.832477 0.167523 + 29 Li 1 2.880440 0.119560 + 30 Li 1 2.867408 0.132592 + 31 Li 1 2.860031 0.139969 + 32 Li 1 2.878296 0.121704 + 33 Li 1 2.845293 0.154707 + 34 Li 1 2.884762 0.115238 + 35 Li 1 2.887550 0.112450 + 36 Li 1 2.861508 0.138492 + 37 Li 1 3.125581 -0.125581 + 38 Li 1 3.138962 -0.138962 + 39 Li 1 3.139060 -0.139060 + 40 Li 1 3.134047 -0.134047 + 41 Li 1 3.129850 -0.129850 + 42 Li 1 3.126291 -0.126291 + 43 Li 1 3.134570 -0.134570 + 44 Li 1 3.100958 -0.100958 + 45 Li 1 3.134950 -0.134950 + 46 Li 1 3.112157 -0.112157 + 47 Li 1 3.145881 -0.145881 + 48 Li 1 3.108170 -0.108170 + 49 Li 1 3.141247 -0.141247 + 50 Li 1 3.124682 -0.124682 + 51 Li 1 3.126591 -0.126591 + 52 Li 1 3.120697 -0.120697 + 53 Li 1 3.117301 -0.117301 + 54 Li 1 3.132235 -0.132235 + 55 Li 1 3.119929 -0.119929 + 56 Li 1 3.124347 -0.124347 + 57 Li 1 3.149490 -0.149490 + 58 Li 1 3.138843 -0.138843 + 59 Li 1 3.144619 -0.144619 + 60 Li 1 3.120135 -0.120135 + 61 Li 1 3.119377 -0.119377 + 62 Li 1 3.131414 -0.131414 + 63 Li 1 3.118468 -0.118468 + 64 Li 1 3.091665 -0.091665 + 65 Li 1 3.111296 -0.111296 + 66 Li 1 3.147849 -0.147849 + 67 Li 1 3.124133 -0.124133 + 68 Li 1 3.135206 -0.135206 + 69 Li 1 3.108748 -0.108748 + 70 Li 1 3.133662 -0.133662 + 71 Li 1 3.098947 -0.098947 + 72 Li 1 3.108491 -0.108491 + 73 Li 1 3.022372 -0.022372 + 74 Li 1 3.018194 -0.018194 + 75 Li 1 3.026478 -0.026478 + 76 Li 1 3.022362 -0.022362 + 77 Li 1 3.020854 -0.020854 + 78 Li 1 3.019564 -0.019564 + 79 Li 1 3.024710 -0.024710 + 80 Li 1 3.019958 -0.019958 + 81 Li 1 3.017713 -0.017713 + 82 Li 1 3.018901 -0.018901 + 83 Li 1 3.026029 -0.026029 + 84 Li 1 3.016635 -0.016635 + 85 Li 1 3.020173 -0.020173 + 86 Li 1 3.025176 -0.025176 + 87 Li 1 3.027332 -0.027332 + 88 Li 1 3.025816 -0.025816 + 89 Li 1 3.021247 -0.021247 + 90 Li 1 3.020695 -0.020695 + 91 Li 1 3.020654 -0.020654 + 92 Li 1 3.020933 -0.020933 + 93 Li 1 3.026342 -0.026342 + 94 Li 1 3.016909 -0.016909 + 95 Li 1 3.021215 -0.021215 + 96 Li 1 3.020816 -0.020816 + 97 Li 1 3.018624 -0.018624 + 98 Li 1 3.030498 -0.030498 + 99 Li 1 3.023410 -0.023410 + 100 Li 1 3.020391 -0.020391 + 101 Li 1 3.031375 -0.031375 + 102 Li 1 3.021079 -0.021079 + 103 Li 1 3.022022 -0.022022 + 104 Li 1 3.030165 -0.030165 + 105 Li 1 3.020552 -0.020552 + 106 Li 1 3.015745 -0.015745 + 107 Li 1 3.015687 -0.015687 + 108 Li 1 3.027654 -0.027654 + 109 Li 1 3.022648 -0.022648 + 110 Li 1 3.017040 -0.017040 + 111 Li 1 3.025894 -0.025894 + 112 Li 1 3.026423 -0.026423 + 113 Li 1 3.013850 -0.013850 + 114 Li 1 3.025519 -0.025519 + 115 Li 1 3.027269 -0.027269 + 116 Li 1 3.014846 -0.014846 + 117 Li 1 3.021725 -0.021725 + 118 Li 1 3.020639 -0.020639 + 119 Li 1 3.025996 -0.025996 + 120 Li 1 3.030875 -0.030875 + 121 Li 1 3.018055 -0.018055 + 122 Li 1 3.019739 -0.019739 + 123 Li 1 3.018232 -0.018232 + 124 Li 1 3.023940 -0.023940 + 125 Li 1 3.022270 -0.022270 + 126 Li 1 3.013419 -0.013419 + 127 Li 1 3.021898 -0.021898 + 128 Li 1 3.023881 -0.023881 + 129 Li 1 3.024351 -0.024351 + 130 Li 1 3.024710 -0.024710 + 131 Li 1 3.022334 -0.022334 + 132 Li 1 3.013522 -0.013522 + 133 Li 1 3.021910 -0.021910 + 134 Li 1 3.024228 -0.024228 + 135 Li 1 3.024988 -0.024988 + 136 Li 1 3.023140 -0.023140 + 137 Li 1 3.021058 -0.021058 + 138 Li 1 3.022759 -0.022759 + 139 Li 1 3.021316 -0.021316 + 140 Li 1 3.021646 -0.021646 + 141 Li 1 3.028793 -0.028793 + 142 Li 1 3.021360 -0.021360 + 143 Li 1 3.019346 -0.019346 + 144 Li 1 3.025712 -0.025712 + 145 Li 1 3.125315 -0.125315 + 146 Li 1 3.099769 -0.099769 + 147 Li 1 3.102703 -0.102703 + 148 Li 1 3.088008 -0.088008 + 149 Li 1 3.104070 -0.104070 + 150 Li 1 3.100035 -0.100035 + 151 Li 1 3.103015 -0.103015 + 152 Li 1 3.125359 -0.125359 + 153 Li 1 3.108180 -0.108180 + 154 Li 1 3.091292 -0.091292 + 155 Li 1 3.110000 -0.110000 + 156 Li 1 3.098539 -0.098539 + 157 Li 1 3.102891 -0.102891 + 158 Li 1 3.123968 -0.123968 + 159 Li 1 3.103283 -0.103283 + 160 Li 1 3.105547 -0.105547 + 161 Li 1 3.077028 -0.077028 + 162 Li 1 3.094919 -0.094919 + 163 Li 1 3.106746 -0.106746 + 164 Li 1 3.078394 -0.078394 + 165 Li 1 3.101836 -0.101836 + 166 Li 1 3.107376 -0.107376 + 167 Li 1 3.093079 -0.093079 + 168 Li 1 3.102310 -0.102310 + 169 Li 1 3.091448 -0.091448 + 170 Li 1 3.115821 -0.115821 + 171 Li 1 3.122222 -0.122222 + 172 Li 1 3.123607 -0.123607 + 173 Li 1 3.104129 -0.104129 + 174 Li 1 3.116941 -0.116941 + 175 Li 1 3.111196 -0.111196 + 176 Li 1 3.108057 -0.108057 + 177 Li 1 3.090748 -0.090748 + 178 Li 1 3.115343 -0.115343 + 179 Li 1 3.096754 -0.096754 + 180 Li 1 3.116089 -0.116089 + 181 Li 1 2.929258 0.070742 + 182 Li 1 2.876157 0.123843 + 183 Li 1 2.889297 0.110703 + 184 Li 1 2.913897 0.086103 + 185 Li 1 2.866785 0.133215 + 186 Li 1 2.840570 0.159430 + 187 Li 1 2.871738 0.128262 + 188 Li 1 2.858419 0.141581 + 189 Li 1 2.852792 0.147208 + 190 Li 1 2.889010 0.110990 + 191 Li 1 2.876823 0.123177 + 192 Li 1 2.872245 0.127755 + 193 Li 1 2.924473 0.075527 + 194 Li 1 2.896271 0.103729 + 195 Li 1 2.903768 0.096232 + 196 Li 1 2.828720 0.171280 + 197 Li 1 2.850054 0.149946 + 198 Li 1 2.840123 0.159877 + 199 Li 1 2.858207 0.141793 + 200 Li 1 2.840796 0.159204 + 201 Li 1 2.862284 0.137716 + 202 Li 1 2.912097 0.087903 + 203 Li 1 2.901252 0.098748 + 204 Li 1 2.886525 0.113475 + 205 Li 1 2.786727 0.213273 + 206 Li 1 2.930496 0.069504 + 207 Li 1 2.824955 0.175045 + 208 Li 1 2.931066 0.068934 + 209 Li 1 2.858025 0.141975 + 210 Li 1 2.855413 0.144587 + 211 Li 1 2.881563 0.118437 + 212 Li 1 2.848161 0.151839 + 213 Li 1 2.864502 0.135498 + 214 Li 1 2.900236 0.099764 + 215 Li 1 2.834116 0.165884 + 216 Li 1 2.896858 0.103142 + 217 C 2 4.118081 -0.118081 + 218 O 3 6.226757 -0.226757 + 219 C 2 4.081213 -0.081213 + 220 C 2 4.101203 -0.101203 + 221 O 3 6.106509 -0.106509 + 222 C 2 4.167172 -0.167172 + 223 H 4 0.911575 0.088425 + 224 H 4 0.904585 0.095415 + 225 H 4 0.916363 0.083637 + 226 H 4 0.909435 0.090565 + 227 H 4 0.896456 0.103544 + 228 H 4 0.903475 0.096525 + 229 H 4 0.911734 0.088266 + 230 H 4 0.920326 0.079674 + 231 H 4 0.943069 0.056931 + 232 H 4 0.911067 0.088933 + 233 C 2 4.158344 -0.158344 + 234 O 3 6.210219 -0.210219 + 235 C 2 4.057324 -0.057324 + 236 C 2 4.091017 -0.091017 + 237 O 3 6.168971 -0.168971 + 238 C 2 4.137176 -0.137176 + 239 H 4 0.897489 0.102511 + 240 H 4 0.917373 0.082627 + 241 H 4 0.931568 0.068432 + 242 H 4 0.916921 0.083079 + 243 H 4 0.913012 0.086988 + 244 H 4 0.914260 0.085740 + 245 H 4 0.924451 0.075549 + 246 H 4 0.920843 0.079157 + 247 H 4 0.923725 0.076275 + 248 H 4 0.922244 0.077756 + 249 C 2 4.159371 -0.159371 + 250 O 3 6.258803 -0.258803 + 251 C 2 4.066916 -0.066916 + 252 C 2 4.046694 -0.046694 + 253 O 3 6.235764 -0.235764 + 254 C 2 4.114833 -0.114833 + 255 H 4 0.886297 0.113703 + 256 H 4 0.908578 0.091422 + 257 H 4 0.900278 0.099722 + 258 H 4 0.901347 0.098653 + 259 H 4 0.894525 0.105475 + 260 H 4 0.913856 0.086144 + 261 H 4 0.915768 0.084232 + 262 H 4 0.915625 0.084375 + 263 H 4 0.920333 0.079667 + 264 H 4 0.905948 0.094052 + 265 C 2 4.090295 -0.090295 + 266 O 3 6.309744 -0.309744 + 267 C 2 4.044001 -0.044001 + 268 C 2 4.036761 -0.036761 + 269 O 3 6.236703 -0.236703 + 270 C 2 4.120834 -0.120834 + 271 H 4 0.912640 0.087360 + 272 H 4 0.901931 0.098069 + 273 H 4 0.911975 0.088025 + 274 H 4 0.877972 0.122028 + 275 H 4 0.894566 0.105434 + 276 H 4 0.902858 0.097142 + 277 H 4 0.917696 0.082304 + 278 H 4 0.918798 0.081202 + 279 H 4 0.915284 0.084716 + 280 H 4 0.896988 0.103012 + 281 C 2 4.120537 -0.120537 + 282 O 3 6.220241 -0.220241 + 283 C 2 4.092841 -0.092841 + 284 C 2 4.095754 -0.095754 + 285 O 3 6.144199 -0.144199 + 286 C 2 4.196414 -0.196414 + 287 H 4 0.935581 0.064419 + 288 H 4 0.887469 0.112531 + 289 H 4 0.915361 0.084639 + 290 H 4 0.890458 0.109542 + 291 H 4 0.928912 0.071088 + 292 H 4 0.911982 0.088018 + 293 H 4 0.895686 0.104314 + 294 H 4 0.922514 0.077486 + 295 H 4 0.914710 0.085290 + 296 H 4 0.911847 0.088153 + 297 C 2 4.105394 -0.105394 + 298 O 3 6.235775 -0.235775 + 299 C 2 4.075684 -0.075684 + 300 C 2 4.045482 -0.045482 + 301 O 3 6.236346 -0.236346 + 302 C 2 4.093936 -0.093936 + 303 H 4 0.895166 0.104834 + 304 H 4 0.917078 0.082922 + 305 H 4 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1065 F 7 7.000 7.258 -0.258 + 1066 N 5 5.000 5.235 -0.235 + 1067 S 6 6.000 5.254 0.746 + 1068 S 6 6.000 5.273 0.727 + 1069 O 3 6.000 6.284 -0.284 + 1070 O 3 6.000 6.155 -0.155 + 1071 O 3 6.000 6.191 -0.191 + 1072 O 3 6.000 6.217 -0.217 + 1073 F 7 7.000 7.264 -0.264 + 1074 F 7 7.000 7.281 -0.281 + + Total Charge 0.189 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8580.312466062341628 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] 0.0000001796 0.0000008293 0.0000000979 + + MD| *************************************************************************** + MD| Step number 6 + MD| Time [fs] 6.000000 + MD| Conserved quantity [hartree] -0.857670594080E+04 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 1856.756847 783.801623 + MD| Energy drift per atom [K] -0.197630244011E+01 -0.129924031672E+01 + MD| Potential energy [hartree] -0.858031246606E+04 -0.857978184492E+04 + MD| Kinetic energy [hartree] 0.361856171156E+01 0.309285163739E+01 + MD| Temperature [K] 709.941007 606.799712 + MD| Pressure [bar] -4.393199029303E+03 7.802610170491E+02 + MD| Barostat temperature [K] 4.867738564315E+02 4.579865568639E+02 + MD| Cell volume [bohr^3] 1.395205007277E+05 1.395031527595E+05 + MD| Cell volume [ang^3] 2.067480487368E+04 2.067223417005E+04 + MD| --------------------------------------------------------------------------- + MD| Cell lengths [bohr] 4.12358569E+01 4.12358569E+01 8.20517747E+01 + MD| Cell lengths [ang] 2.18210756E+01 2.18210756E+01 4.34199291E+01 + MD| Average cell lengths [bohr] 4.12341477E+01 4.12341477E+01 8.20483738E+01 + MD| Average cell lengths [ang] 2.18201712E+01 2.18201712E+01 4.34181294E+01 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 1105 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2711159 cutoff [a.u.] 250.00 + count for grid 2: 1806489 cutoff [a.u.] 83.33 + count for grid 3: 1216097 cutoff [a.u.] 27.78 + count for grid 4: 755722 cutoff [a.u.] 9.26 + total gridlevel count : 6489467 + + PW_GRID| Information for grid number 9 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 250.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -150 149 Points: 300 + PW_GRID| Bounds 2 -150 149 Points: 300 + PW_GRID| Bounds 3 -300 299 Points: 600 + PW_GRID| Volume element (a.u.^3) 0.2584E-02 Volume (a.u.^3) 139527.6424 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 964285.7 964500 964200 + PW_GRID| G-Rays 3214.3 3215 3214 + PW_GRID| Real Space Points 964285.7 1080000 900000 + + PW_GRID| Information for grid number 10 + PW_GRID| Number of the reference grid 9 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 83.3 + 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 -180 179 Points: 360 + PW_GRID| Volume element (a.u.^3) 0.1196E-01 Volume (a.u.^3) 139527.6424 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 208285.7 209700 207360 + PW_GRID| G-Rays 1157.1 1165 1152 + PW_GRID| Real Space Points 208285.7 259200 194400 + + PW_GRID| Information for grid number 11 + PW_GRID| Number of the reference grid 9 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 27.8 + 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 -100 99 Points: 200 + PW_GRID| Volume element (a.u.^3) 0.6976E-01 Volume (a.u.^3) 139527.6424 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 35714.3 36400 35100 + PW_GRID| G-Rays 357.1 364 351 + PW_GRID| Real Space Points 35714.3 40000 20000 + + PW_GRID| Information for grid number 12 + PW_GRID| Number of the reference grid 9 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 9.3 + 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 -60 59 Points: 120 + PW_GRID| Volume element (a.u.^3) 0.3230 Volume (a.u.^3) 139527.6424 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 7714.3 8280 7020 + PW_GRID| G-Rays 128.6 138 117 + PW_GRID| Real Space Points 7714.3 14400 7200 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 9 + RS_GRID| Bounds 1 -150 149 Points: 300 + RS_GRID| Bounds 2 -150 149 Points: 300 + RS_GRID| Bounds 3 -300 299 Points: 600 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 24 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 198.0 198 198 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 123.0 123 123 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 133.7 134 133 + + RS_GRID| Information for grid number 10 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -90 89 Points: 180 + RS_GRID| Bounds 3 -180 179 Points: 360 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 25 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 140.0 140 140 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 95.0 95 95 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 101.4 102 101 + + RS_GRID| Information for grid number 11 + RS_GRID| Bounds 1 -50 49 Points: 100 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -100 99 Points: 200 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 12 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -60 59 Points: 120 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 Li 1 2.881314 0.118686 + 2 Li 1 2.822169 0.177831 + 3 Li 1 2.822516 0.177484 + 4 Li 1 2.847467 0.152533 + 5 Li 1 2.836979 0.163021 + 6 Li 1 2.909004 0.090996 + 7 Li 1 2.861888 0.138112 + 8 Li 1 2.782930 0.217070 + 9 Li 1 2.735203 0.264797 + 10 Li 1 2.809726 0.190274 + 11 Li 1 2.836277 0.163723 + 12 Li 1 2.836812 0.163188 + 13 Li 1 2.790913 0.209087 + 14 Li 1 2.855781 0.144219 + 15 Li 1 2.833224 0.166776 + 16 Li 1 2.748888 0.251112 + 17 Li 1 2.741738 0.258262 + 18 Li 1 2.757115 0.242885 + 19 Li 1 2.776742 0.223258 + 20 Li 1 2.817111 0.182889 + 21 Li 1 2.821766 0.178234 + 22 Li 1 2.791907 0.208093 + 23 Li 1 2.751681 0.248319 + 24 Li 1 2.790530 0.209470 + 25 Li 1 2.859402 0.140598 + 26 Li 1 2.846559 0.153441 + 27 Li 1 2.879981 0.120019 + 28 Li 1 2.828880 0.171120 + 29 Li 1 2.879603 0.120397 + 30 Li 1 2.867036 0.132964 + 31 Li 1 2.857966 0.142034 + 32 Li 1 2.881814 0.118186 + 33 Li 1 2.845262 0.154738 + 34 Li 1 2.887088 0.112912 + 35 Li 1 2.888547 0.111453 + 36 Li 1 2.858952 0.141048 + 37 Li 1 3.125544 -0.125544 + 38 Li 1 3.138828 -0.138828 + 39 Li 1 3.138794 -0.138794 + 40 Li 1 3.134393 -0.134393 + 41 Li 1 3.130649 -0.130649 + 42 Li 1 3.126331 -0.126331 + 43 Li 1 3.132134 -0.132134 + 44 Li 1 3.101713 -0.101713 + 45 Li 1 3.137449 -0.137449 + 46 Li 1 3.112635 -0.112635 + 47 Li 1 3.143835 -0.143835 + 48 Li 1 3.106724 -0.106724 + 49 Li 1 3.142679 -0.142679 + 50 Li 1 3.123198 -0.123198 + 51 Li 1 3.126596 -0.126596 + 52 Li 1 3.122084 -0.122084 + 53 Li 1 3.116297 -0.116297 + 54 Li 1 3.132327 -0.132327 + 55 Li 1 3.118375 -0.118375 + 56 Li 1 3.123810 -0.123810 + 57 Li 1 3.151452 -0.151452 + 58 Li 1 3.139849 -0.139849 + 59 Li 1 3.146822 -0.146822 + 60 Li 1 3.119059 -0.119059 + 61 Li 1 3.121497 -0.121497 + 62 Li 1 3.128298 -0.128298 + 63 Li 1 3.119428 -0.119428 + 64 Li 1 3.090299 -0.090299 + 65 Li 1 3.110351 -0.110351 + 66 Li 1 3.147855 -0.147855 + 67 Li 1 3.125547 -0.125547 + 68 Li 1 3.134693 -0.134693 + 69 Li 1 3.108852 -0.108852 + 70 Li 1 3.132642 -0.132642 + 71 Li 1 3.098985 -0.098985 + 72 Li 1 3.108034 -0.108034 + 73 Li 1 3.021935 -0.021935 + 74 Li 1 3.016961 -0.016961 + 75 Li 1 3.026861 -0.026861 + 76 Li 1 3.021549 -0.021549 + 77 Li 1 3.020429 -0.020429 + 78 Li 1 3.018951 -0.018951 + 79 Li 1 3.024619 -0.024619 + 80 Li 1 3.018988 -0.018988 + 81 Li 1 3.016291 -0.016291 + 82 Li 1 3.017731 -0.017731 + 83 Li 1 3.026043 -0.026043 + 84 Li 1 3.015033 -0.015033 + 85 Li 1 3.019503 -0.019503 + 86 Li 1 3.025261 -0.025261 + 87 Li 1 3.027161 -0.027161 + 88 Li 1 3.026199 -0.026199 + 89 Li 1 3.020781 -0.020781 + 90 Li 1 3.020160 -0.020160 + 91 Li 1 3.020143 -0.020143 + 92 Li 1 3.020257 -0.020257 + 93 Li 1 3.026538 -0.026538 + 94 Li 1 3.015801 -0.015801 + 95 Li 1 3.020518 -0.020518 + 96 Li 1 3.020086 -0.020086 + 97 Li 1 3.017766 -0.017766 + 98 Li 1 3.030761 -0.030761 + 99 Li 1 3.023071 -0.023071 + 100 Li 1 3.019504 -0.019504 + 101 Li 1 3.032112 -0.032112 + 102 Li 1 3.020297 -0.020297 + 103 Li 1 3.020937 -0.020937 + 104 Li 1 3.030985 -0.030985 + 105 Li 1 3.019901 -0.019901 + 106 Li 1 3.013816 -0.013816 + 107 Li 1 3.013924 -0.013924 + 108 Li 1 3.028099 -0.028099 + 109 Li 1 3.022171 -0.022171 + 110 Li 1 3.015842 -0.015842 + 111 Li 1 3.025958 -0.025958 + 112 Li 1 3.026692 -0.026692 + 113 Li 1 3.012105 -0.012105 + 114 Li 1 3.025349 -0.025349 + 115 Li 1 3.027259 -0.027259 + 116 Li 1 3.013460 -0.013460 + 117 Li 1 3.021089 -0.021089 + 118 Li 1 3.019981 -0.019981 + 119 Li 1 3.025586 -0.025586 + 120 Li 1 3.031140 -0.031140 + 121 Li 1 3.016655 -0.016655 + 122 Li 1 3.018791 -0.018791 + 123 Li 1 3.017198 -0.017198 + 124 Li 1 3.023328 -0.023328 + 125 Li 1 3.021381 -0.021381 + 126 Li 1 3.011459 -0.011459 + 127 Li 1 3.021316 -0.021316 + 128 Li 1 3.023758 -0.023758 + 129 Li 1 3.024028 -0.024028 + 130 Li 1 3.024745 -0.024745 + 131 Li 1 3.021791 -0.021791 + 132 Li 1 3.011352 -0.011352 + 133 Li 1 3.021011 -0.021011 + 134 Li 1 3.024130 -0.024130 + 135 Li 1 3.024916 -0.024916 + 136 Li 1 3.022613 -0.022613 + 137 Li 1 3.020304 -0.020304 + 138 Li 1 3.022695 -0.022695 + 139 Li 1 3.020448 -0.020448 + 140 Li 1 3.020899 -0.020899 + 141 Li 1 3.029262 -0.029262 + 142 Li 1 3.021096 -0.021096 + 143 Li 1 3.018358 -0.018358 + 144 Li 1 3.025913 -0.025913 + 145 Li 1 3.125877 -0.125877 + 146 Li 1 3.099009 -0.099009 + 147 Li 1 3.104188 -0.104188 + 148 Li 1 3.089199 -0.089199 + 149 Li 1 3.103131 -0.103131 + 150 Li 1 3.099250 -0.099250 + 151 Li 1 3.103257 -0.103257 + 152 Li 1 3.126139 -0.126139 + 153 Li 1 3.111096 -0.111096 + 154 Li 1 3.092024 -0.092024 + 155 Li 1 3.109403 -0.109403 + 156 Li 1 3.098971 -0.098971 + 157 Li 1 3.102901 -0.102901 + 158 Li 1 3.126258 -0.126258 + 159 Li 1 3.103749 -0.103749 + 160 Li 1 3.105639 -0.105639 + 161 Li 1 3.078188 -0.078188 + 162 Li 1 3.095882 -0.095882 + 163 Li 1 3.106424 -0.106424 + 164 Li 1 3.077297 -0.077297 + 165 Li 1 3.100750 -0.100750 + 166 Li 1 3.110037 -0.110037 + 167 Li 1 3.093398 -0.093398 + 168 Li 1 3.101692 -0.101692 + 169 Li 1 3.090165 -0.090165 + 170 Li 1 3.116176 -0.116176 + 171 Li 1 3.122222 -0.122222 + 172 Li 1 3.129267 -0.129267 + 173 Li 1 3.105702 -0.105702 + 174 Li 1 3.116274 -0.116274 + 175 Li 1 3.111612 -0.111612 + 176 Li 1 3.107278 -0.107278 + 177 Li 1 3.091895 -0.091895 + 178 Li 1 3.114643 -0.114643 + 179 Li 1 3.098523 -0.098523 + 180 Li 1 3.117444 -0.117444 + 181 Li 1 2.923384 0.076616 + 182 Li 1 2.874614 0.125386 + 183 Li 1 2.892659 0.107341 + 184 Li 1 2.909441 0.090559 + 185 Li 1 2.867469 0.132531 + 186 Li 1 2.834338 0.165662 + 187 Li 1 2.871277 0.128723 + 188 Li 1 2.852097 0.147903 + 189 Li 1 2.853423 0.146577 + 190 Li 1 2.887187 0.112813 + 191 Li 1 2.876014 0.123986 + 192 Li 1 2.871751 0.128249 + 193 Li 1 2.922149 0.077851 + 194 Li 1 2.898510 0.101490 + 195 Li 1 2.903362 0.096638 + 196 Li 1 2.826066 0.173934 + 197 Li 1 2.846552 0.153448 + 198 Li 1 2.845506 0.154494 + 199 Li 1 2.856820 0.143180 + 200 Li 1 2.839073 0.160927 + 201 Li 1 2.862341 0.137659 + 202 Li 1 2.913614 0.086386 + 203 Li 1 2.903270 0.096730 + 204 Li 1 2.887467 0.112533 + 205 Li 1 2.785533 0.214467 + 206 Li 1 2.929126 0.070874 + 207 Li 1 2.826657 0.173343 + 208 Li 1 2.929315 0.070685 + 209 Li 1 2.854194 0.145806 + 210 Li 1 2.862992 0.137008 + 211 Li 1 2.880185 0.119815 + 212 Li 1 2.848243 0.151757 + 213 Li 1 2.866555 0.133445 + 214 Li 1 2.899690 0.100310 + 215 Li 1 2.833560 0.166440 + 216 Li 1 2.895450 0.104550 + 217 C 2 4.111455 -0.111455 + 218 O 3 6.224909 -0.224909 + 219 C 2 4.075200 -0.075200 + 220 C 2 4.089816 -0.089816 + 221 O 3 6.112940 -0.112940 + 222 C 2 4.168478 -0.168478 + 223 H 4 0.915393 0.084607 + 224 H 4 0.908832 0.091168 + 225 H 4 0.915175 0.084825 + 226 H 4 0.911754 0.088246 + 227 H 4 0.901108 0.098892 + 228 H 4 0.919854 0.080146 + 229 H 4 0.903393 0.096607 + 230 H 4 0.924751 0.075249 + 231 H 4 0.943810 0.056190 + 232 H 4 0.904785 0.095215 + 233 C 2 4.156863 -0.156863 + 234 O 3 6.210764 -0.210764 + 235 C 2 4.059433 -0.059433 + 236 C 2 4.086031 -0.086031 + 237 O 3 6.176066 -0.176066 + 238 C 2 4.139572 -0.139572 + 239 H 4 0.895603 0.104397 + 240 H 4 0.910495 0.089505 + 241 H 4 0.936001 0.063999 + 242 H 4 0.912536 0.087464 + 243 H 4 0.919087 0.080913 + 244 H 4 0.928809 0.071191 + 245 H 4 0.920669 0.079331 + 246 H 4 0.916145 0.083855 + 247 H 4 0.908850 0.091150 + 248 H 4 0.927560 0.072440 + 249 C 2 4.145517 -0.145517 + 250 O 3 6.259018 -0.259018 + 251 C 2 4.066731 -0.066731 + 252 C 2 4.040433 -0.040433 + 253 O 3 6.232988 -0.232988 + 254 C 2 4.121951 -0.121951 + 255 H 4 0.879150 0.120850 + 256 H 4 0.918867 0.081133 + 257 H 4 0.914696 0.085304 + 258 H 4 0.899972 0.100028 + 259 H 4 0.894223 0.105777 + 260 H 4 0.919389 0.080611 + 261 H 4 0.918559 0.081441 + 262 H 4 0.917132 0.082868 + 263 H 4 0.919932 0.080068 + 264 H 4 0.899898 0.100102 + 265 C 2 4.098863 -0.098863 + 266 O 3 6.305638 -0.305638 + 267 C 2 4.054297 -0.054297 + 268 C 2 4.037990 -0.037990 + 269 O 3 6.234973 -0.234973 + 270 C 2 4.127261 -0.127261 + 271 H 4 0.895157 0.104843 + 272 H 4 0.898900 0.101100 + 273 H 4 0.922143 0.077857 + 274 H 4 0.874603 0.125397 + 275 H 4 0.888242 0.111758 + 276 H 4 0.911724 0.088276 + 277 H 4 0.908910 0.091090 + 278 H 4 0.921961 0.078039 + 279 H 4 0.911818 0.088182 + 280 H 4 0.893506 0.106494 + 281 C 2 4.120921 -0.120921 + 282 O 3 6.220692 -0.220692 + 283 C 2 4.086483 -0.086483 + 284 C 2 4.087057 -0.087057 + 285 O 3 6.152779 -0.152779 + 286 C 2 4.196271 -0.196271 + 287 H 4 0.937501 0.062499 + 288 H 4 0.884013 0.115987 + 289 H 4 0.915713 0.084287 + 290 H 4 0.890060 0.109940 + 291 H 4 0.931992 0.068008 + 292 H 4 0.911897 0.088103 + 293 H 4 0.890663 0.109337 + 294 H 4 0.931276 0.068724 + 295 H 4 0.904127 0.095873 + 296 H 4 0.917768 0.082232 + 297 C 2 4.105948 -0.105948 + 298 O 3 6.238741 -0.238741 + 299 C 2 4.077154 -0.077154 + 300 C 2 4.045921 -0.045921 + 301 O 3 6.239845 -0.239845 + 302 C 2 4.085645 -0.085645 + 303 H 4 0.893498 0.106502 + 304 H 4 0.926712 0.073288 + 305 H 4 0.914385 0.085615 + 306 H 4 0.892446 0.107554 + 307 H 4 0.888978 0.111022 + 308 H 4 0.883275 0.116725 + 309 H 4 0.936124 0.063876 + 310 H 4 0.952479 0.047521 + 311 H 4 0.918251 0.081749 + 312 H 4 0.892796 0.107204 + 313 C 2 4.124554 -0.124554 + 314 O 3 6.244977 -0.244977 + 315 C 2 4.048025 -0.048025 + 316 C 2 4.043847 -0.043847 + 317 O 3 6.154830 -0.154830 + 318 C 2 4.177128 -0.177128 + 319 H 4 0.907050 0.092950 + 320 H 4 0.937887 0.062113 + 321 H 4 0.919949 0.080051 + 322 H 4 0.893730 0.106270 + 323 H 4 0.898970 0.101030 + 324 H 4 0.941691 0.058309 + 325 H 4 0.904407 0.095593 + 326 H 4 0.895414 0.104586 + 327 H 4 0.925380 0.074620 + 328 H 4 0.921424 0.078576 + 329 C 2 4.138932 -0.138932 + 330 O 3 6.169580 -0.169580 + 331 C 2 4.078584 -0.078584 + 332 C 2 4.061098 -0.061098 + 333 O 3 6.246445 -0.246445 + 334 C 2 4.119834 -0.119834 + 335 H 4 0.936734 0.063266 + 336 H 4 0.904326 0.095674 + 337 H 4 0.898699 0.101301 + 338 H 4 0.904808 0.095192 + 339 H 4 0.912316 0.087684 + 340 H 4 0.901058 0.098942 + 341 H 4 0.901533 0.098467 + 342 H 4 0.909535 0.090465 + 343 H 4 0.904891 0.095109 + 344 H 4 0.906630 0.093370 + 345 C 2 4.114455 -0.114455 + 346 O 3 6.254613 -0.254613 + 347 C 2 4.039825 -0.039825 + 348 C 2 4.037662 -0.037662 + 349 O 3 6.197853 -0.197853 + 350 C 2 4.114596 -0.114596 + 351 H 4 0.908425 0.091575 + 352 H 4 0.936871 0.063129 + 353 H 4 0.917496 0.082504 + 354 H 4 0.905268 0.094732 + 355 H 4 0.903904 0.096096 + 356 H 4 0.925369 0.074631 + 357 H 4 0.936539 0.063461 + 358 H 4 0.896144 0.103856 + 359 H 4 0.938027 0.061973 + 360 H 4 0.917576 0.082424 + 361 C 2 4.116173 -0.116173 + 362 O 3 6.323626 -0.323626 + 363 C 2 4.022679 -0.022679 + 364 C 2 4.087778 -0.087778 + 365 O 3 6.174673 -0.174673 + 366 C 2 4.098883 -0.098883 + 367 H 4 0.909930 0.090070 + 368 H 4 0.927695 0.072305 + 369 H 4 0.893300 0.106700 + 370 H 4 0.901737 0.098263 + 371 H 4 0.913319 0.086681 + 372 H 4 0.906531 0.093469 + 373 H 4 0.897501 0.102499 + 374 H 4 0.942838 0.057162 + 375 H 4 0.907449 0.092551 + 376 H 4 0.919275 0.080725 + 377 C 2 4.124983 -0.124983 + 378 O 3 6.163118 -0.163118 + 379 C 2 4.071377 -0.071377 + 380 C 2 4.061227 -0.061227 + 381 O 3 6.226862 -0.226862 + 382 C 2 4.136785 -0.136785 + 383 H 4 0.925666 0.074334 + 384 H 4 0.925755 0.074245 + 385 H 4 0.918597 0.081403 + 386 H 4 0.926286 0.073714 + 387 H 4 0.915011 0.084989 + 388 H 4 0.911271 0.088729 + 389 H 4 0.910862 0.089138 + 390 H 4 0.915333 0.084667 + 391 H 4 0.904575 0.095425 + 392 H 4 0.901235 0.098765 + 393 C 2 4.136114 -0.136114 + 394 O 3 6.208164 -0.208164 + 395 C 2 4.077023 -0.077023 + 396 C 2 4.075932 -0.075932 + 397 O 3 6.197762 -0.197762 + 398 C 2 4.130030 -0.130030 + 399 H 4 0.907185 0.092815 + 400 H 4 0.916507 0.083493 + 401 H 4 0.934198 0.065802 + 402 H 4 0.913872 0.086128 + 403 H 4 0.912150 0.087850 + 404 H 4 0.893246 0.106754 + 405 H 4 0.922959 0.077041 + 406 H 4 0.904503 0.095497 + 407 H 4 0.938046 0.061954 + 408 H 4 0.929952 0.070048 + 409 C 2 4.144919 -0.144919 + 410 O 3 6.265417 -0.265417 + 411 C 2 4.019407 -0.019407 + 412 C 2 4.054466 -0.054466 + 413 O 3 6.208170 -0.208170 + 414 C 2 4.145420 -0.145420 + 415 H 4 0.904528 0.095472 + 416 H 4 0.910441 0.089559 + 417 H 4 0.926272 0.073728 + 418 H 4 0.892206 0.107794 + 419 H 4 0.921340 0.078660 + 420 H 4 0.893573 0.106427 + 421 H 4 0.910316 0.089684 + 422 H 4 0.898312 0.101688 + 423 H 4 0.927112 0.072888 + 424 H 4 0.932423 0.067577 + 425 C 2 4.151315 -0.151315 + 426 O 3 6.124612 -0.124612 + 427 C 2 4.125946 -0.125946 + 428 C 2 4.111804 -0.111804 + 429 O 3 6.130121 -0.130121 + 430 C 2 4.175383 -0.175383 + 431 H 4 0.925704 0.074296 + 432 H 4 0.922644 0.077356 + 433 H 4 0.925392 0.074608 + 434 H 4 0.915315 0.084685 + 435 H 4 0.894428 0.105572 + 436 H 4 0.913982 0.086018 + 437 H 4 0.915412 0.084588 + 438 H 4 0.933787 0.066213 + 439 H 4 0.905661 0.094339 + 440 H 4 0.938339 0.061661 + 441 C 2 4.115883 -0.115883 + 442 O 3 6.196760 -0.196760 + 443 C 2 4.074741 -0.074741 + 444 C 2 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927 O 3 6.000 6.237 -0.237 + 928 O 3 6.000 6.392 -0.392 + 929 F 7 7.000 7.274 -0.274 + 930 F 7 7.000 7.254 -0.254 + 931 N 5 5.000 5.214 -0.214 + 932 S 6 6.000 5.257 0.743 + 933 S 6 6.000 5.300 0.700 + 934 O 3 6.000 6.242 -0.242 + 935 O 3 6.000 6.327 -0.327 + 936 O 3 6.000 6.274 -0.274 + 937 O 3 6.000 6.279 -0.279 + 938 F 7 7.000 7.255 -0.255 + 939 F 7 7.000 7.368 -0.368 + 940 N 5 5.000 5.247 -0.247 + 941 S 6 6.000 5.267 0.733 + 942 S 6 6.000 5.286 0.714 + 943 O 3 6.000 6.417 -0.417 + 944 O 3 6.000 6.319 -0.319 + 945 O 3 6.000 6.195 -0.195 + 946 O 3 6.000 6.179 -0.179 + 947 F 7 7.000 7.253 -0.253 + 948 F 7 7.000 7.202 -0.202 + 949 N 5 5.000 5.161 -0.161 + 950 S 6 6.000 5.266 0.734 + 951 S 6 6.000 5.272 0.728 + 952 O 3 6.000 6.317 -0.317 + 953 O 3 6.000 6.329 -0.329 + 954 O 3 6.000 6.164 -0.164 + 955 O 3 6.000 6.221 -0.221 + 956 F 7 7.000 7.338 -0.338 + 957 F 7 7.000 7.273 -0.273 + 958 N 5 5.000 5.267 -0.267 + 959 S 6 6.000 5.325 0.675 + 960 S 6 6.000 5.304 0.696 + 961 O 3 6.000 6.326 -0.326 + 962 O 3 6.000 6.368 -0.368 + 963 O 3 6.000 6.237 -0.237 + 964 O 3 6.000 6.325 -0.325 + 965 F 7 7.000 7.253 -0.253 + 966 F 7 7.000 7.325 -0.325 + 967 N 5 5.000 5.243 -0.243 + 968 S 6 6.000 5.294 0.706 + 969 S 6 6.000 5.399 0.601 + 970 O 3 6.000 6.496 -0.496 + 971 O 3 6.000 6.369 -0.369 + 972 O 3 6.000 6.356 -0.356 + 973 O 3 6.000 6.362 -0.362 + 974 F 7 7.000 7.236 -0.236 + 975 F 7 7.000 7.413 -0.413 + 976 N 5 5.000 5.246 -0.246 + 977 S 6 6.000 5.277 0.723 + 978 S 6 6.000 5.262 0.738 + 979 O 3 6.000 6.237 -0.237 + 980 O 3 6.000 6.277 -0.277 + 981 O 3 6.000 6.245 -0.245 + 982 O 3 6.000 6.356 -0.356 + 983 F 7 7.000 7.323 -0.323 + 984 F 7 7.000 7.249 -0.249 + 985 N 5 5.000 5.225 -0.225 + 986 S 6 6.000 5.288 0.712 + 987 S 6 6.000 5.331 0.669 + 988 O 3 6.000 6.390 -0.390 + 989 O 3 6.000 6.363 -0.363 + 990 O 3 6.000 6.318 -0.318 + 991 O 3 6.000 6.174 -0.174 + 992 F 7 7.000 7.292 -0.292 + 993 F 7 7.000 7.347 -0.347 + 994 N 5 5.000 5.225 -0.225 + 995 S 6 6.000 5.352 0.648 + 996 S 6 6.000 5.339 0.661 + 997 O 3 6.000 6.256 -0.256 + 998 O 3 6.000 6.338 -0.338 + 999 O 3 6.000 6.383 -0.383 + 1000 O 3 6.000 6.197 -0.197 + 1001 F 7 7.000 7.403 -0.403 + 1002 F 7 7.000 7.405 -0.405 + 1003 N 5 5.000 5.193 -0.193 + 1004 S 6 6.000 5.255 0.745 + 1005 S 6 6.000 5.291 0.709 + 1006 O 3 6.000 6.321 -0.321 + 1007 O 3 6.000 6.211 -0.211 + 1008 O 3 6.000 6.234 -0.234 + 1009 O 3 6.000 6.197 -0.197 + 1010 F 7 7.000 7.236 -0.236 + 1011 F 7 7.000 7.275 -0.275 + 1012 N 5 5.000 5.237 -0.237 + 1013 S 6 6.000 5.305 0.695 + 1014 S 6 6.000 5.264 0.736 + 1015 O 3 6.000 6.289 -0.289 + 1016 O 3 6.000 6.219 -0.219 + 1017 O 3 6.000 6.307 -0.307 + 1018 O 3 6.000 6.316 -0.316 + 1019 F 7 7.000 7.277 -0.277 + 1020 F 7 7.000 7.265 -0.265 + 1021 N 5 5.000 5.286 -0.286 + 1022 S 6 6.000 5.381 0.619 + 1023 S 6 6.000 5.309 0.691 + 1024 O 3 6.000 6.367 -0.367 + 1025 O 3 6.000 6.208 -0.208 + 1026 O 3 6.000 6.457 -0.457 + 1027 O 3 6.000 6.345 -0.345 + 1028 F 7 7.000 7.337 -0.337 + 1029 F 7 7.000 7.410 -0.410 + 1030 N 5 5.000 5.223 -0.223 + 1031 S 6 6.000 5.230 0.770 + 1032 S 6 6.000 5.285 0.715 + 1033 O 3 6.000 6.212 -0.212 + 1034 O 3 6.000 6.267 -0.267 + 1035 O 3 6.000 6.205 -0.205 + 1036 O 3 6.000 6.177 -0.177 + 1037 F 7 7.000 7.236 -0.236 + 1038 F 7 7.000 7.282 -0.282 + 1039 N 5 5.000 5.199 -0.199 + 1040 S 6 6.000 5.225 0.775 + 1041 S 6 6.000 5.327 0.673 + 1042 O 3 6.000 6.345 -0.345 + 1043 O 3 6.000 6.387 -0.387 + 1044 O 3 6.000 6.225 -0.225 + 1045 O 3 6.000 6.216 -0.216 + 1046 F 7 7.000 7.220 -0.220 + 1047 F 7 7.000 7.346 -0.346 + 1048 N 5 5.000 5.221 -0.221 + 1049 S 6 6.000 5.264 0.736 + 1050 S 6 6.000 5.234 0.766 + 1051 O 3 6.000 6.288 -0.288 + 1052 O 3 6.000 6.219 -0.219 + 1053 O 3 6.000 6.314 -0.314 + 1054 O 3 6.000 6.260 -0.260 + 1055 F 7 7.000 7.284 -0.284 + 1056 F 7 7.000 7.243 -0.243 + 1057 N 5 5.000 5.262 -0.262 + 1058 S 6 6.000 5.340 0.660 + 1059 S 6 6.000 5.283 0.717 + 1060 O 3 6.000 6.251 -0.251 + 1061 O 3 6.000 6.396 -0.396 + 1062 O 3 6.000 6.376 -0.376 + 1063 O 3 6.000 6.360 -0.360 + 1064 F 7 7.000 7.235 -0.235 + 1065 F 7 7.000 7.263 -0.263 + 1066 N 5 5.000 5.232 -0.232 + 1067 S 6 6.000 5.253 0.747 + 1068 S 6 6.000 5.272 0.728 + 1069 O 3 6.000 6.284 -0.284 + 1070 O 3 6.000 6.157 -0.157 + 1071 O 3 6.000 6.187 -0.187 + 1072 O 3 6.000 6.216 -0.216 + 1073 F 7 7.000 7.271 -0.271 + 1074 F 7 7.000 7.279 -0.279 + + Total Charge 0.186 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8580.480831882452549 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] 0.0000000864 0.0000008771 -0.0000000011 + + MD| *************************************************************************** + MD| Step number 7 + MD| Time [fs] 7.000000 + MD| Conserved quantity [hartree] -0.857670804867E+04 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 160.384976 694.742102 + MD| Energy drift per atom [K] -0.259605337298E+01 -0.148449932476E+01 + MD| Potential energy [hartree] -0.858048083188E+04 -0.857988170020E+04 + MD| Kinetic energy [hartree] 0.377414233241E+01 0.319017887954E+01 + MD| Temperature [K] 740.465030 625.894758 + MD| Pressure [bar] -5.238179080674E+03 -7.951613976848E+01 + MD| Barostat temperature [K] 4.860660006888E+02 4.619979059818E+02 + MD| Cell volume [bohr^3] 1.395276423510E+05 1.395066512726E+05 + MD| Cell volume [ang^3] 2.067586315305E+04 2.067275259619E+04 + MD| --------------------------------------------------------------------------- + MD| Cell lengths [bohr] 4.12365604E+01 4.12365604E+01 8.20531747E+01 + MD| Cell lengths [ang] 2.18214479E+01 2.18214479E+01 4.34206699E+01 + MD| Average cell lengths [bohr] 4.12344924E+01 4.12344924E+01 8.20490596E+01 + MD| Average cell lengths [ang] 2.18203536E+01 2.18203536E+01 4.34184923E+01 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 1210 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2711080 cutoff [a.u.] 250.00 + count for grid 2: 1806481 cutoff [a.u.] 83.33 + count for grid 3: 1215978 cutoff [a.u.] 27.78 + count for grid 4: 755831 cutoff [a.u.] 9.26 + total gridlevel count : 6489370 + + PW_GRID| Information for grid number 13 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 250.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -150 149 Points: 300 + PW_GRID| Bounds 2 -150 149 Points: 300 + PW_GRID| Bounds 3 -300 299 Points: 600 + PW_GRID| Volume element (a.u.^3) 0.2584E-02 Volume (a.u.^3) 139535.2269 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 964285.7 964500 964200 + PW_GRID| G-Rays 3214.3 3215 3214 + PW_GRID| Real Space Points 964285.7 1080000 900000 + + PW_GRID| Information for grid number 14 + PW_GRID| Number of the reference grid 13 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 83.3 + 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 -180 179 Points: 360 + PW_GRID| Volume element (a.u.^3) 0.1196E-01 Volume (a.u.^3) 139535.2269 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 208285.7 209700 207360 + PW_GRID| G-Rays 1157.1 1165 1152 + PW_GRID| Real Space Points 208285.7 259200 194400 + + PW_GRID| Information for grid number 15 + PW_GRID| Number of the reference grid 13 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 27.8 + 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 -100 99 Points: 200 + PW_GRID| Volume element (a.u.^3) 0.6977E-01 Volume (a.u.^3) 139535.2269 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 35714.3 36400 35100 + PW_GRID| G-Rays 357.1 364 351 + PW_GRID| Real Space Points 35714.3 40000 20000 + + PW_GRID| Information for grid number 16 + PW_GRID| Number of the reference grid 13 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 9.3 + 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 -60 59 Points: 120 + PW_GRID| Volume element (a.u.^3) 0.3230 Volume (a.u.^3) 139535.2269 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 7714.3 8280 7020 + PW_GRID| G-Rays 128.6 138 117 + PW_GRID| Real Space Points 7714.3 14400 7200 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 13 + RS_GRID| Bounds 1 -150 149 Points: 300 + RS_GRID| Bounds 2 -150 149 Points: 300 + RS_GRID| Bounds 3 -300 299 Points: 600 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 24 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 198.0 198 198 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 123.0 123 123 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 133.7 134 133 + + RS_GRID| Information for grid number 14 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -90 89 Points: 180 + RS_GRID| Bounds 3 -180 179 Points: 360 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 25 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 140.0 140 140 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 95.0 95 95 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 101.4 102 101 + + RS_GRID| Information for grid number 15 + RS_GRID| Bounds 1 -50 49 Points: 100 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -100 99 Points: 200 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 16 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -60 59 Points: 120 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 Li 1 2.882479 0.117521 + 2 Li 1 2.823051 0.176949 + 3 Li 1 2.825820 0.174180 + 4 Li 1 2.850027 0.149973 + 5 Li 1 2.833372 0.166628 + 6 Li 1 2.909226 0.090774 + 7 Li 1 2.862903 0.137097 + 8 Li 1 2.782438 0.217562 + 9 Li 1 2.733609 0.266391 + 10 Li 1 2.810977 0.189023 + 11 Li 1 2.837478 0.162522 + 12 Li 1 2.837495 0.162505 + 13 Li 1 2.794164 0.205836 + 14 Li 1 2.853891 0.146109 + 15 Li 1 2.838611 0.161389 + 16 Li 1 2.751464 0.248536 + 17 Li 1 2.745364 0.254636 + 18 Li 1 2.759370 0.240630 + 19 Li 1 2.777245 0.222755 + 20 Li 1 2.817464 0.182536 + 21 Li 1 2.820329 0.179671 + 22 Li 1 2.795157 0.204843 + 23 Li 1 2.749744 0.250256 + 24 Li 1 2.790558 0.209442 + 25 Li 1 2.860528 0.139472 + 26 Li 1 2.847171 0.152829 + 27 Li 1 2.885251 0.114749 + 28 Li 1 2.825748 0.174252 + 29 Li 1 2.879059 0.120941 + 30 Li 1 2.866896 0.133104 + 31 Li 1 2.856210 0.143790 + 32 Li 1 2.885176 0.114824 + 33 Li 1 2.845156 0.154844 + 34 Li 1 2.889500 0.110500 + 35 Li 1 2.889863 0.110137 + 36 Li 1 2.857065 0.142935 + 37 Li 1 3.125717 -0.125717 + 38 Li 1 3.138904 -0.138904 + 39 Li 1 3.138495 -0.138495 + 40 Li 1 3.134776 -0.134776 + 41 Li 1 3.131572 -0.131572 + 42 Li 1 3.126580 -0.126580 + 43 Li 1 3.129600 -0.129600 + 44 Li 1 3.102470 -0.102470 + 45 Li 1 3.139628 -0.139628 + 46 Li 1 3.113224 -0.113224 + 47 Li 1 3.141609 -0.141609 + 48 Li 1 3.105255 -0.105255 + 49 Li 1 3.144162 -0.144162 + 50 Li 1 3.121525 -0.121525 + 51 Li 1 3.126760 -0.126760 + 52 Li 1 3.123366 -0.123366 + 53 Li 1 3.115324 -0.115324 + 54 Li 1 3.132338 -0.132338 + 55 Li 1 3.116798 -0.116798 + 56 Li 1 3.123377 -0.123377 + 57 Li 1 3.153049 -0.153049 + 58 Li 1 3.140817 -0.140817 + 59 Li 1 3.148859 -0.148859 + 60 Li 1 3.117754 -0.117754 + 61 Li 1 3.123559 -0.123559 + 62 Li 1 3.125253 -0.125253 + 63 Li 1 3.120419 -0.120419 + 64 Li 1 3.088872 -0.088872 + 65 Li 1 3.109404 -0.109404 + 66 Li 1 3.147837 -0.147837 + 67 Li 1 3.126939 -0.126939 + 68 Li 1 3.134250 -0.134250 + 69 Li 1 3.108766 -0.108766 + 70 Li 1 3.131787 -0.131787 + 71 Li 1 3.098882 -0.098882 + 72 Li 1 3.107558 -0.107558 + 73 Li 1 3.021429 -0.021429 + 74 Li 1 3.015605 -0.015605 + 75 Li 1 3.027141 -0.027141 + 76 Li 1 3.020688 -0.020688 + 77 Li 1 3.019959 -0.019959 + 78 Li 1 3.018274 -0.018274 + 79 Li 1 3.024408 -0.024408 + 80 Li 1 3.017972 -0.017972 + 81 Li 1 3.014701 -0.014701 + 82 Li 1 3.016420 -0.016420 + 83 Li 1 3.025947 -0.025947 + 84 Li 1 3.013335 -0.013335 + 85 Li 1 3.018697 -0.018697 + 86 Li 1 3.025267 -0.025267 + 87 Li 1 3.026780 -0.026780 + 88 Li 1 3.026488 -0.026488 + 89 Li 1 3.020171 -0.020171 + 90 Li 1 3.019550 -0.019550 + 91 Li 1 3.019565 -0.019565 + 92 Li 1 3.019454 -0.019454 + 93 Li 1 3.026634 -0.026634 + 94 Li 1 3.014658 -0.014658 + 95 Li 1 3.019774 -0.019774 + 96 Li 1 3.019252 -0.019252 + 97 Li 1 3.016839 -0.016839 + 98 Li 1 3.030805 -0.030805 + 99 Li 1 3.022594 -0.022594 + 100 Li 1 3.018449 -0.018449 + 101 Li 1 3.032704 -0.032704 + 102 Li 1 3.019376 -0.019376 + 103 Li 1 3.019745 -0.019745 + 104 Li 1 3.031668 -0.031668 + 105 Li 1 3.019176 -0.019176 + 106 Li 1 3.011791 -0.011791 + 107 Li 1 3.012079 -0.012079 + 108 Li 1 3.028489 -0.028489 + 109 Li 1 3.021589 -0.021589 + 110 Li 1 3.014576 -0.014576 + 111 Li 1 3.025973 -0.025973 + 112 Li 1 3.026883 -0.026883 + 113 Li 1 3.010297 -0.010297 + 114 Li 1 3.025031 -0.025031 + 115 Li 1 3.027115 -0.027115 + 116 Li 1 3.012023 -0.012023 + 117 Li 1 3.020449 -0.020449 + 118 Li 1 3.019201 -0.019201 + 119 Li 1 3.024913 -0.024913 + 120 Li 1 3.031223 -0.031223 + 121 Li 1 3.015175 -0.015175 + 122 Li 1 3.017654 -0.017654 + 123 Li 1 3.016065 -0.016065 + 124 Li 1 3.022668 -0.022668 + 125 Li 1 3.020360 -0.020360 + 126 Li 1 3.009408 -0.009408 + 127 Li 1 3.020636 -0.020636 + 128 Li 1 3.023533 -0.023533 + 129 Li 1 3.023556 -0.023556 + 130 Li 1 3.024725 -0.024725 + 131 Li 1 3.021142 -0.021142 + 132 Li 1 3.009123 -0.009123 + 133 Li 1 3.019964 -0.019964 + 134 Li 1 3.024016 -0.024016 + 135 Li 1 3.024715 -0.024715 + 136 Li 1 3.021967 -0.021967 + 137 Li 1 3.019422 -0.019422 + 138 Li 1 3.022557 -0.022557 + 139 Li 1 3.019493 -0.019493 + 140 Li 1 3.019968 -0.019968 + 141 Li 1 3.029613 -0.029613 + 142 Li 1 3.020753 -0.020753 + 143 Li 1 3.017287 -0.017287 + 144 Li 1 3.026026 -0.026026 + 145 Li 1 3.126307 -0.126307 + 146 Li 1 3.098208 -0.098208 + 147 Li 1 3.105714 -0.105714 + 148 Li 1 3.090648 -0.090648 + 149 Li 1 3.102244 -0.102244 + 150 Li 1 3.098691 -0.098691 + 151 Li 1 3.103784 -0.103784 + 152 Li 1 3.126711 -0.126711 + 153 Li 1 3.113803 -0.113803 + 154 Li 1 3.092850 -0.092850 + 155 Li 1 3.108841 -0.108841 + 156 Li 1 3.099614 -0.099614 + 157 Li 1 3.102806 -0.102806 + 158 Li 1 3.128188 -0.128188 + 159 Li 1 3.104418 -0.104418 + 160 Li 1 3.105664 -0.105664 + 161 Li 1 3.079467 -0.079467 + 162 Li 1 3.096822 -0.096822 + 163 Li 1 3.105891 -0.105891 + 164 Li 1 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3 6.373474 -0.373474 + 1071 O 3 6.315456 -0.315456 + 1072 O 3 6.490126 -0.490126 + 1073 F 7 7.217542 -0.217542 + 1074 F 7 7.207898 -0.207898 + # Total charge 3816.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 Li 1 3.000 2.977 0.023 + 2 Li 1 3.000 2.949 0.051 + 3 Li 1 3.000 2.945 0.055 + 4 Li 1 3.000 2.955 0.045 + 5 Li 1 3.000 2.960 0.040 + 6 Li 1 3.000 2.992 0.008 + 7 Li 1 3.000 2.964 0.036 + 8 Li 1 3.000 2.931 0.069 + 9 Li 1 3.000 2.913 0.087 + 10 Li 1 3.000 2.939 0.061 + 11 Li 1 3.000 2.953 0.047 + 12 Li 1 3.000 2.958 0.042 + 13 Li 1 3.000 2.944 0.056 + 14 Li 1 3.000 3.011 -0.011 + 15 Li 1 3.000 2.942 0.058 + 16 Li 1 3.000 2.910 0.090 + 17 Li 1 3.000 2.911 0.089 + 18 Li 1 3.000 2.913 0.087 + 19 Li 1 3.000 2.925 0.075 + 20 Li 1 3.000 2.958 0.042 + 21 Li 1 3.000 2.944 0.056 + 22 Li 1 3.000 2.924 0.076 + 23 Li 1 3.000 2.915 0.085 + 24 Li 1 3.000 2.926 0.074 + 25 Li 1 3.000 2.961 0.039 + 26 Li 1 3.000 2.962 0.038 + 27 Li 1 3.000 2.967 0.033 + 28 Li 1 3.000 2.952 0.048 + 29 Li 1 3.000 2.971 0.029 + 30 Li 1 3.000 2.967 0.033 + 31 Li 1 3.000 2.964 0.036 + 32 Li 1 3.000 2.971 0.029 + 33 Li 1 3.000 2.958 0.042 + 34 Li 1 3.000 2.968 0.032 + 35 Li 1 3.000 2.976 0.024 + 36 Li 1 3.000 2.968 0.032 + 37 Li 1 3.000 3.024 -0.024 + 38 Li 1 3.000 3.026 -0.026 + 39 Li 1 3.000 3.026 -0.026 + 40 Li 1 3.000 3.028 -0.028 + 41 Li 1 3.000 3.026 -0.026 + 42 Li 1 3.000 3.028 -0.028 + 43 Li 1 3.000 3.025 -0.025 + 44 Li 1 3.000 3.026 -0.026 + 45 Li 1 3.000 3.025 -0.025 + 46 Li 1 3.000 3.027 -0.027 + 47 Li 1 3.000 3.016 -0.016 + 48 Li 1 3.000 3.025 -0.025 + 49 Li 1 3.000 3.023 -0.023 + 50 Li 1 3.000 3.020 -0.020 + 51 Li 1 3.000 3.021 -0.021 + 52 Li 1 3.000 3.026 -0.026 + 53 Li 1 3.000 3.027 -0.027 + 54 Li 1 3.000 3.026 -0.026 + 55 Li 1 3.000 3.022 -0.022 + 56 Li 1 3.000 3.024 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6.357 -0.357 + 1064 F 7 7.000 7.236 -0.236 + 1065 F 7 7.000 7.270 -0.270 + 1066 N 5 5.000 5.228 -0.228 + 1067 S 6 6.000 5.252 0.748 + 1068 S 6 6.000 5.271 0.729 + 1069 O 3 6.000 6.284 -0.284 + 1070 O 3 6.000 6.159 -0.159 + 1071 O 3 6.000 6.183 -0.183 + 1072 O 3 6.000 6.214 -0.214 + 1073 F 7 7.000 7.279 -0.279 + 1074 F 7 7.000 7.276 -0.276 + + Total Charge 0.182 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8580.592783728947325 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] 0.0000000298 0.0000009780 -0.0000000876 + + MD| *************************************************************************** + MD| Step number 8 + MD| Time [fs] 8.000000 + MD| Conserved quantity [hartree] -0.857670993120E+04 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 119.853107 622.880977 + MD| Energy drift per atom [K] -0.314955055900E+01 -0.169263072904E+01 + MD| Potential energy [hartree] -0.858059278373E+04 -0.857997058564E+04 + MD| Kinetic energy [hartree] 0.386177939645E+01 0.327412894415E+01 + MD| Temperature [K] 757.658918 642.365278 + MD| Pressure [bar] -5.357143699066E+03 -7.392195846807E+02 + MD| Barostat temperature [K] 4.848777289019E+02 4.648578838468E+02 + MD| Cell volume [bohr^3] 1.395352268861E+05 1.395102232243E+05 + MD| Cell volume [ang^3] 2.067698706519E+04 2.067328190482E+04 + MD| --------------------------------------------------------------------------- + MD| Cell lengths [bohr] 4.12373076E+01 4.12373076E+01 8.20546614E+01 + MD| Cell lengths [ang] 2.18218433E+01 2.18218433E+01 4.34214567E+01 + MD| Average cell lengths [bohr] 4.12348443E+01 4.12348443E+01 8.20497598E+01 + MD| Average cell lengths [ang] 2.18205398E+01 2.18205398E+01 4.34188629E+01 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 1244 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2711010 cutoff [a.u.] 250.00 + count for grid 2: 1806467 cutoff [a.u.] 83.33 + count for grid 3: 1215959 cutoff [a.u.] 27.78 + count for grid 4: 755894 cutoff [a.u.] 9.26 + total gridlevel count : 6489330 + + PW_GRID| Information for grid number 17 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 250.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -150 149 Points: 300 + PW_GRID| Bounds 2 -150 149 Points: 300 + PW_GRID| Bounds 3 -300 299 Points: 600 + PW_GRID| Volume element (a.u.^3) 0.2584E-02 Volume (a.u.^3) 139541.7758 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 964285.7 964500 964200 + PW_GRID| G-Rays 3214.3 3215 3214 + PW_GRID| Real Space Points 964285.7 1080000 900000 + + PW_GRID| Information for grid number 18 + PW_GRID| Number of the reference grid 17 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 83.3 + 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 -180 179 Points: 360 + PW_GRID| Volume element (a.u.^3) 0.1196E-01 Volume (a.u.^3) 139541.7758 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 208285.7 209700 207360 + PW_GRID| G-Rays 1157.1 1165 1152 + PW_GRID| Real Space Points 208285.7 259200 194400 + + PW_GRID| Information for grid number 19 + PW_GRID| Number of the reference grid 17 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 27.8 + 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 -100 99 Points: 200 + PW_GRID| Volume element (a.u.^3) 0.6977E-01 Volume (a.u.^3) 139541.7758 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 35714.3 36400 35100 + PW_GRID| G-Rays 357.1 364 351 + PW_GRID| Real Space Points 35714.3 40000 20000 + + PW_GRID| Information for grid number 20 + PW_GRID| Number of the reference grid 17 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 9.3 + 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 -60 59 Points: 120 + PW_GRID| Volume element (a.u.^3) 0.3230 Volume (a.u.^3) 139541.7758 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 7714.3 8280 7020 + PW_GRID| G-Rays 128.6 138 117 + PW_GRID| Real Space Points 7714.3 14400 7200 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 17 + RS_GRID| Bounds 1 -150 149 Points: 300 + RS_GRID| Bounds 2 -150 149 Points: 300 + RS_GRID| Bounds 3 -300 299 Points: 600 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 24 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 198.0 198 198 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 123.0 123 123 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 133.7 134 133 + + RS_GRID| Information for grid number 18 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -90 89 Points: 180 + RS_GRID| Bounds 3 -180 179 Points: 360 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 25 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 140.0 140 140 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 95.0 95 95 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 101.4 102 101 + + RS_GRID| Information for grid number 19 + RS_GRID| Bounds 1 -50 49 Points: 100 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -100 99 Points: 200 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 20 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -60 59 Points: 120 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 Li 1 2.884076 0.115924 + 2 Li 1 2.823940 0.176060 + 3 Li 1 2.828971 0.171029 + 4 Li 1 2.852389 0.147611 + 5 Li 1 2.829871 0.170129 + 6 Li 1 2.909325 0.090675 + 7 Li 1 2.864571 0.135429 + 8 Li 1 2.782160 0.217840 + 9 Li 1 2.731923 0.268077 + 10 Li 1 2.812071 0.187929 + 11 Li 1 2.838304 0.161696 + 12 Li 1 2.837953 0.162047 + 13 Li 1 2.797918 0.202082 + 14 Li 1 2.851413 0.148587 + 15 Li 1 2.843813 0.156187 + 16 Li 1 2.754482 0.245518 + 17 Li 1 2.749085 0.250915 + 18 Li 1 2.761862 0.238138 + 19 Li 1 2.777760 0.222240 + 20 Li 1 2.817906 0.182094 + 21 Li 1 2.819167 0.180833 + 22 Li 1 2.799198 0.200802 + 23 Li 1 2.748564 0.251436 + 24 Li 1 2.790919 0.209081 + 25 Li 1 2.861618 0.138382 + 26 Li 1 2.847693 0.152307 + 27 Li 1 2.890501 0.109499 + 28 Li 1 2.823273 0.176727 + 29 Li 1 2.878916 0.121084 + 30 Li 1 2.866965 0.133035 + 31 Li 1 2.854744 0.145256 + 32 Li 1 2.888319 0.111681 + 33 Li 1 2.844953 0.155047 + 34 Li 1 2.892102 0.107898 + 35 Li 1 2.891378 0.108622 + 36 Li 1 2.855841 0.144159 + 37 Li 1 3.126033 -0.126033 + 38 Li 1 3.139282 -0.139282 + 39 Li 1 3.138205 -0.138205 + 40 Li 1 3.135187 -0.135187 + 41 Li 1 3.132548 -0.132548 + 42 Li 1 3.127162 -0.127162 + 43 Li 1 3.126960 -0.126960 + 44 Li 1 3.103354 -0.103354 + 45 Li 1 3.141406 -0.141406 + 46 Li 1 3.113976 -0.113976 + 47 Li 1 3.139206 -0.139206 + 48 Li 1 3.103742 -0.103742 + 49 Li 1 3.145637 -0.145637 + 50 Li 1 3.119705 -0.119705 + 51 Li 1 3.127073 -0.127073 + 52 Li 1 3.124536 -0.124536 + 53 Li 1 3.114462 -0.114462 + 54 Li 1 3.132260 -0.132260 + 55 Li 1 3.115119 -0.115119 + 56 Li 1 3.123051 -0.123051 + 57 Li 1 3.154193 -0.154193 + 58 Li 1 3.141721 -0.141721 + 59 Li 1 3.150704 -0.150704 + 60 Li 1 3.116251 -0.116251 + 61 Li 1 3.125517 -0.125517 + 62 Li 1 3.122365 -0.122365 + 63 Li 1 3.121448 -0.121448 + 64 Li 1 3.087332 -0.087332 + 65 Li 1 3.108585 -0.108585 + 66 Li 1 3.147820 -0.147820 + 67 Li 1 3.128265 -0.128265 + 68 Li 1 3.133841 -0.133841 + 69 Li 1 3.108480 -0.108480 + 70 Li 1 3.131048 -0.131048 + 71 Li 1 3.098703 -0.098703 + 72 Li 1 3.107095 -0.107095 + 73 Li 1 3.020834 -0.020834 + 74 Li 1 3.014097 -0.014097 + 75 Li 1 3.027315 -0.027315 + 76 Li 1 3.019766 -0.019766 + 77 Li 1 3.019385 -0.019385 + 78 Li 1 3.017537 -0.017537 + 79 Li 1 3.024113 -0.024113 + 80 Li 1 3.016879 -0.016879 + 81 Li 1 3.012934 -0.012934 + 82 Li 1 3.014955 -0.014955 + 83 Li 1 3.025730 -0.025730 + 84 Li 1 3.011569 -0.011569 + 85 Li 1 3.017750 -0.017750 + 86 Li 1 3.025173 -0.025173 + 87 Li 1 3.026194 -0.026194 + 88 Li 1 3.026665 -0.026665 + 89 Li 1 3.019386 -0.019386 + 90 Li 1 3.018896 -0.018896 + 91 Li 1 3.018927 -0.018927 + 92 Li 1 3.018523 -0.018523 + 93 Li 1 3.026614 -0.026614 + 94 Li 1 3.013516 -0.013516 + 95 Li 1 3.018984 -0.018984 + 96 Li 1 3.018328 -0.018328 + 97 Li 1 3.015807 -0.015807 + 98 Li 1 3.030659 -0.030659 + 99 Li 1 3.021968 -0.021968 + 100 Li 1 3.017232 -0.017232 + 101 Li 1 3.033139 -0.033139 + 102 Li 1 3.018309 -0.018309 + 103 Li 1 3.018447 -0.018447 + 104 Li 1 3.032185 -0.032185 + 105 Li 1 3.018357 -0.018357 + 106 Li 1 3.009697 -0.009697 + 107 Li 1 3.010150 -0.010150 + 108 Li 1 3.028803 -0.028803 + 109 Li 1 3.020877 -0.020877 + 110 Li 1 3.013207 -0.013207 + 111 Li 1 3.025960 -0.025960 + 112 Li 1 3.027008 -0.027008 + 113 Li 1 3.008428 -0.008428 + 114 Li 1 3.024579 -0.024579 + 115 Li 1 3.026845 -0.026845 + 116 Li 1 3.010518 -0.010518 + 117 Li 1 3.019785 -0.019785 + 118 Li 1 3.018322 -0.018322 + 119 Li 1 3.023988 -0.023988 + 120 Li 1 3.031179 -0.031179 + 121 Li 1 3.013619 -0.013619 + 122 Li 1 3.016341 -0.016341 + 123 Li 1 3.014825 -0.014825 + 124 Li 1 3.021925 -0.021925 + 125 Li 1 3.019207 -0.019207 + 126 Li 1 3.007236 -0.007236 + 127 Li 1 3.019830 -0.019830 + 128 Li 1 3.023174 -0.023174 + 129 Li 1 3.022910 -0.022910 + 130 Li 1 3.024667 -0.024667 + 131 Li 1 3.020340 -0.020340 + 132 Li 1 3.006867 -0.006867 + 133 Li 1 3.018761 -0.018761 + 134 Li 1 3.023885 -0.023885 + 135 Li 1 3.024375 -0.024375 + 136 Li 1 3.021207 -0.021207 + 137 Li 1 3.018424 -0.018424 + 138 Li 1 3.022348 -0.022348 + 139 Li 1 3.018453 -0.018453 + 140 Li 1 3.018857 -0.018857 + 141 Li 1 3.029851 -0.029851 + 142 Li 1 3.020332 -0.020332 + 143 Li 1 3.016116 -0.016116 + 144 Li 1 3.026036 -0.026036 + 145 Li 1 3.126609 -0.126609 + 146 Li 1 3.097291 -0.097291 + 147 Li 1 3.107167 -0.107167 + 148 Li 1 3.092317 -0.092317 + 149 Li 1 3.101304 -0.101304 + 150 Li 1 3.098362 -0.098362 + 151 Li 1 3.104581 -0.104581 + 152 Li 1 3.127022 -0.127022 + 153 Li 1 3.116269 -0.116269 + 154 Li 1 3.093712 -0.093712 + 155 Li 1 3.108228 -0.108228 + 156 Li 1 3.100452 -0.100452 + 157 Li 1 3.102517 -0.102517 + 158 Li 1 3.129729 -0.129729 + 159 Li 1 3.105288 -0.105288 + 160 Li 1 3.105663 -0.105663 + 161 Li 1 3.080797 -0.080797 + 162 Li 1 3.097712 -0.097712 + 163 Li 1 3.105158 -0.105158 + 164 Li 1 3.074842 -0.074842 + 165 Li 1 3.098545 -0.098545 + 166 Li 1 3.115677 -0.115677 + 167 Li 1 3.094262 -0.094262 + 168 Li 1 3.099782 -0.099782 + 169 Li 1 3.087551 -0.087551 + 170 Li 1 3.116543 -0.116543 + 171 Li 1 3.121315 -0.121315 + 172 Li 1 3.140835 -0.140835 + 173 Li 1 3.108467 -0.108467 + 174 Li 1 3.114120 -0.114120 + 175 Li 1 3.112400 -0.112400 + 176 Li 1 3.105846 -0.105846 + 177 Li 1 3.093879 -0.093879 + 178 Li 1 3.112799 -0.112799 + 179 Li 1 3.102107 -0.102107 + 180 Li 1 3.120167 -0.120167 + 181 Li 1 2.912199 0.087801 + 182 Li 1 2.871512 0.128488 + 183 Li 1 2.899422 0.100578 + 184 Li 1 2.900605 0.099395 + 185 Li 1 2.869135 0.130865 + 186 Li 1 2.823489 0.176511 + 187 Li 1 2.871654 0.128346 + 188 Li 1 2.838410 0.161590 + 189 Li 1 2.854819 0.145181 + 190 Li 1 2.881459 0.118541 + 191 Li 1 2.875369 0.124631 + 192 Li 1 2.871555 0.128445 + 193 Li 1 2.916982 0.083018 + 194 Li 1 2.903635 0.096365 + 195 Li 1 2.903321 0.096679 + 196 Li 1 2.822535 0.177465 + 197 Li 1 2.840076 0.159924 + 198 Li 1 2.857834 0.142166 + 199 Li 1 2.855826 0.144174 + 200 Li 1 2.837102 0.162898 + 201 Li 1 2.865224 0.134776 + 202 Li 1 2.916995 0.083005 + 203 Li 1 2.908076 0.091924 + 204 Li 1 2.888193 0.111807 + 205 Li 1 2.785657 0.214343 + 206 Li 1 2.926261 0.073739 + 207 Li 1 2.830991 0.169009 + 208 Li 1 2.925982 0.074018 + 209 Li 1 2.847133 0.152867 + 210 Li 1 2.878267 0.121733 + 211 Li 1 2.877248 0.122752 + 212 Li 1 2.848431 0.151569 + 213 Li 1 2.870182 0.129818 + 214 Li 1 2.898462 0.101538 + 215 Li 1 2.833076 0.166924 + 216 Li 1 2.892971 0.107029 + 217 C 2 4.104278 -0.104278 + 218 O 3 6.222611 -0.222611 + 219 C 2 4.058930 -0.058930 + 220 C 2 4.067973 -0.067973 + 221 O 3 6.130070 -0.130070 + 222 C 2 4.169068 -0.169068 + 223 H 4 0.919446 0.080554 + 224 H 4 0.913455 0.086545 + 225 H 4 0.914030 0.085970 + 226 H 4 0.914010 0.085990 + 227 H 4 0.911513 0.088487 + 228 H 4 0.942080 0.057920 + 229 H 4 0.897479 0.102521 + 230 H 4 0.928686 0.071314 + 231 H 4 0.936328 0.063672 + 232 H 4 0.904923 0.095077 + 233 C 2 4.147122 -0.147122 + 234 O 3 6.207484 -0.207484 + 235 C 2 4.065160 -0.065160 + 236 C 2 4.095135 -0.095135 + 237 O 3 6.188530 -0.188530 + 238 C 2 4.129557 -0.129557 + 239 H 4 0.905494 0.094506 + 240 H 4 0.905797 0.094203 + 241 H 4 0.930534 0.069466 + 242 H 4 0.901738 0.098262 + 243 H 4 0.933196 0.066804 + 244 H 4 0.938107 0.061893 + 245 H 4 0.910965 0.089035 + 246 H 4 0.904489 0.095511 + 247 H 4 0.893351 0.106649 + 248 H 4 0.942019 0.057981 + 249 C 2 4.098511 -0.098511 + 250 O 3 6.254079 -0.254079 + 251 C 2 4.059652 -0.059652 + 252 C 2 4.018564 -0.018564 + 253 O 3 6.221881 -0.221881 + 254 C 2 4.128135 -0.128135 + 255 H 4 0.887003 0.112997 + 256 H 4 0.938572 0.061428 + 257 H 4 0.941668 0.058332 + 258 H 4 0.900429 0.099571 + 259 H 4 0.903747 0.096253 + 260 H 4 0.936832 0.063168 + 261 H 4 0.926275 0.073725 + 262 H 4 0.915360 0.084640 + 263 H 4 0.927348 0.072652 + 264 H 4 0.898672 0.101328 + 265 C 2 4.096844 -0.096844 + 266 O 3 6.294205 -0.294205 + 267 C 2 4.051337 -0.051337 + 268 C 2 4.034122 -0.034122 + 269 O 3 6.228701 -0.228701 + 270 C 2 4.127297 -0.127297 + 271 H 4 0.876739 0.123261 + 272 H 4 0.900611 0.099389 + 273 H 4 0.938151 0.061849 + 274 H 4 0.887792 0.112208 + 275 H 4 0.887495 0.112505 + 276 H 4 0.930406 0.069594 + 277 H 4 0.894235 0.105765 + 278 H 4 0.925150 0.074850 + 279 H 4 0.911137 0.088863 + 280 H 4 0.899022 0.100978 + 281 C 2 4.123366 -0.123366 + 282 O 3 6.218636 -0.218636 + 283 C 2 4.069911 -0.069911 + 284 C 2 4.054143 -0.054143 + 285 O 3 6.166768 -0.166768 + 286 C 2 4.185155 -0.185155 + 287 H 4 0.913496 0.086504 + 288 H 4 0.896627 0.103373 + 289 H 4 0.931228 0.068772 + 290 H 4 0.900299 0.099701 + 291 H 4 0.925548 0.074452 + 292 H 4 0.923970 0.076030 + 293 H 4 0.896844 0.103156 + 294 H 4 0.943799 0.056201 + 295 H 4 0.899557 0.100443 + 296 H 4 0.929210 0.070790 + 297 C 2 4.104235 -0.104235 + 298 O 3 6.241166 -0.241166 + 299 C 2 4.065495 -0.065495 + 300 C 2 4.050323 -0.050323 + 301 O 3 6.245670 -0.245670 + 302 C 2 4.069490 -0.069490 + 303 H 4 0.907540 0.092460 + 304 H 4 0.932318 0.067682 + 305 H 4 0.891424 0.108576 + 306 H 4 0.894418 0.105582 + 307 H 4 0.903448 0.096552 + 308 H 4 0.896814 0.103186 + 309 H 4 0.929740 0.070260 + 310 H 4 0.925502 0.074498 + 311 H 4 0.932016 0.067984 + 312 H 4 0.903912 0.096088 + 313 C 2 4.105000 -0.105000 + 314 O 3 6.243974 -0.243974 + 315 C 2 4.049983 -0.049983 + 316 C 2 4.055121 -0.055121 + 317 O 3 6.163688 -0.163688 + 318 C 2 4.167763 -0.167763 + 319 H 4 0.908900 0.091100 + 320 H 4 0.954986 0.045014 + 321 H 4 0.899463 0.100537 + 322 H 4 0.897660 0.102340 + 323 H 4 0.912965 0.087035 + 324 H 4 0.929566 0.070434 + 325 H 4 0.902058 0.097942 + 326 H 4 0.905539 0.094461 + 327 H 4 0.935781 0.064219 + 328 H 4 0.906399 0.093601 + 329 C 2 4.135230 -0.135230 + 330 O 3 6.186495 -0.186495 + 331 C 2 4.048199 -0.048199 + 332 C 2 4.058296 -0.058296 + 333 O 3 6.263002 -0.263002 + 334 C 2 4.103589 -0.103589 + 335 H 4 0.910532 0.089468 + 336 H 4 0.928973 0.071027 + 337 H 4 0.897886 0.102114 + 338 H 4 0.938818 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1.000 0.566 0.434 + 720 H 4 1.000 0.557 0.443 + 721 H 4 1.000 0.540 0.460 + 722 H 4 1.000 0.561 0.439 + 723 H 4 1.000 0.553 0.447 + 724 H 4 1.000 0.556 0.444 + 725 H 4 1.000 0.571 0.429 + 726 H 4 1.000 0.559 0.441 + 727 H 4 1.000 0.555 0.445 + 728 H 4 1.000 0.561 0.439 + 729 C 2 4.000 4.955 -0.955 + 730 O 3 6.000 6.352 -0.352 + 731 C 2 4.000 4.533 -0.533 + 732 C 2 4.000 4.498 -0.498 + 733 O 3 6.000 6.329 -0.329 + 734 C 2 4.000 4.955 -0.955 + 735 H 4 1.000 0.552 0.448 + 736 H 4 1.000 0.553 0.447 + 737 H 4 1.000 0.558 0.442 + 738 H 4 1.000 0.566 0.434 + 739 H 4 1.000 0.534 0.466 + 740 H 4 1.000 0.557 0.443 + 741 H 4 1.000 0.557 0.443 + 742 H 4 1.000 0.552 0.448 + 743 H 4 1.000 0.554 0.446 + 744 H 4 1.000 0.558 0.442 + 745 Li 1 3.000 3.356 -0.356 + 746 Li 1 3.000 2.898 0.102 + 747 Li 1 3.000 2.744 0.256 + 748 Li 1 3.000 3.218 -0.218 + 749 Li 1 3.000 3.266 -0.266 + 750 Li 1 3.000 3.124 -0.124 + 751 Li 1 3.000 3.308 -0.308 + 752 Li 1 3.000 3.216 -0.216 + 753 Li 1 3.000 3.533 -0.533 + 754 Li 1 3.000 3.012 -0.012 + 755 Li 1 3.000 2.841 0.159 + 756 Li 1 3.000 2.813 0.187 + 757 Li 1 3.000 3.282 -0.282 + 758 Li 1 3.000 2.843 0.157 + 759 Li 1 3.000 3.150 -0.150 + 760 Li 1 3.000 3.089 -0.089 + 761 Li 1 3.000 3.291 -0.291 + 762 Li 1 3.000 2.986 0.014 + 763 Li 1 3.000 3.387 -0.387 + 764 Li 1 3.000 3.368 -0.368 + 765 Li 1 3.000 3.591 -0.591 + 766 Li 1 3.000 3.169 -0.169 + 767 Li 1 3.000 3.001 -0.001 + 768 Li 1 3.000 3.286 -0.286 + 769 Li 1 3.000 3.271 -0.271 + 770 Li 1 3.000 3.183 -0.183 + 771 Li 1 3.000 3.143 -0.143 + 772 Li 1 3.000 3.125 -0.125 + 773 Li 1 3.000 3.212 -0.212 + 774 Li 1 3.000 3.199 -0.199 + 775 Li 1 3.000 3.138 -0.138 + 776 Li 1 3.000 3.214 -0.214 + 777 Li 1 3.000 2.933 0.067 + 778 N 5 5.000 5.254 -0.254 + 779 S 6 6.000 5.325 0.675 + 780 S 6 6.000 5.322 0.678 + 781 O 3 6.000 6.213 -0.213 + 782 O 3 6.000 6.364 -0.364 + 783 O 3 6.000 6.347 -0.347 + 784 O 3 6.000 6.386 -0.386 + 785 F 7 7.000 7.292 -0.292 + 786 F 7 7.000 7.395 -0.395 + 787 N 5 5.000 5.259 -0.259 + 788 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6.000 6.237 -0.237 + 928 O 3 6.000 6.411 -0.411 + 929 F 7 7.000 7.267 -0.267 + 930 F 7 7.000 7.258 -0.258 + 931 N 5 5.000 5.216 -0.216 + 932 S 6 6.000 5.257 0.743 + 933 S 6 6.000 5.305 0.695 + 934 O 3 6.000 6.249 -0.249 + 935 O 3 6.000 6.337 -0.337 + 936 O 3 6.000 6.276 -0.276 + 937 O 3 6.000 6.274 -0.274 + 938 F 7 7.000 7.268 -0.268 + 939 F 7 7.000 7.335 -0.335 + 940 N 5 5.000 5.237 -0.237 + 941 S 6 6.000 5.269 0.731 + 942 S 6 6.000 5.279 0.721 + 943 O 3 6.000 6.409 -0.409 + 944 O 3 6.000 6.312 -0.312 + 945 O 3 6.000 6.199 -0.199 + 946 O 3 6.000 6.187 -0.187 + 947 F 7 7.000 7.251 -0.251 + 948 F 7 7.000 7.206 -0.206 + 949 N 5 5.000 5.164 -0.164 + 950 S 6 6.000 5.267 0.733 + 951 S 6 6.000 5.268 0.732 + 952 O 3 6.000 6.321 -0.321 + 953 O 3 6.000 6.319 -0.319 + 954 O 3 6.000 6.152 -0.152 + 955 O 3 6.000 6.221 -0.221 + 956 F 7 7.000 7.335 -0.335 + 957 F 7 7.000 7.272 -0.272 + 958 N 5 5.000 5.249 -0.249 + 959 S 6 6.000 5.335 0.665 + 960 S 6 6.000 5.303 0.697 + 961 O 3 6.000 6.311 -0.311 + 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0.659 + 997 O 3 6.000 6.250 -0.250 + 998 O 3 6.000 6.346 -0.346 + 999 O 3 6.000 6.401 -0.401 + 1000 O 3 6.000 6.200 -0.200 + 1001 F 7 7.000 7.417 -0.417 + 1002 F 7 7.000 7.412 -0.412 + 1003 N 5 5.000 5.178 -0.178 + 1004 S 6 6.000 5.257 0.743 + 1005 S 6 6.000 5.296 0.704 + 1006 O 3 6.000 6.330 -0.330 + 1007 O 3 6.000 6.207 -0.207 + 1008 O 3 6.000 6.235 -0.235 + 1009 O 3 6.000 6.188 -0.188 + 1010 F 7 7.000 7.240 -0.240 + 1011 F 7 7.000 7.287 -0.287 + 1012 N 5 5.000 5.238 -0.238 + 1013 S 6 6.000 5.303 0.697 + 1014 S 6 6.000 5.264 0.736 + 1015 O 3 6.000 6.288 -0.288 + 1016 O 3 6.000 6.216 -0.216 + 1017 O 3 6.000 6.289 -0.289 + 1018 O 3 6.000 6.327 -0.327 + 1019 F 7 7.000 7.280 -0.280 + 1020 F 7 7.000 7.249 -0.249 + 1021 N 5 5.000 5.284 -0.284 + 1022 S 6 6.000 5.375 0.625 + 1023 S 6 6.000 5.307 0.693 + 1024 O 3 6.000 6.363 -0.363 + 1025 O 3 6.000 6.204 -0.204 + 1026 O 3 6.000 6.442 -0.442 + 1027 O 3 6.000 6.341 -0.341 + 1028 F 7 7.000 7.351 -0.351 + 1029 F 7 7.000 7.410 -0.410 + 1030 N 5 5.000 5.219 -0.219 + 1031 S 6 6.000 5.234 0.766 + 1032 S 6 6.000 5.287 0.713 + 1033 O 3 6.000 6.202 -0.202 + 1034 O 3 6.000 6.270 -0.270 + 1035 O 3 6.000 6.216 -0.216 + 1036 O 3 6.000 6.186 -0.186 + 1037 F 7 7.000 7.214 -0.214 + 1038 F 7 7.000 7.278 -0.278 + 1039 N 5 5.000 5.189 -0.189 + 1040 S 6 6.000 5.222 0.778 + 1041 S 6 6.000 5.323 0.677 + 1042 O 3 6.000 6.352 -0.352 + 1043 O 3 6.000 6.385 -0.385 + 1044 O 3 6.000 6.218 -0.218 + 1045 O 3 6.000 6.216 -0.216 + 1046 F 7 7.000 7.224 -0.224 + 1047 F 7 7.000 7.336 -0.336 + 1048 N 5 5.000 5.221 -0.221 + 1049 S 6 6.000 5.260 0.740 + 1050 S 6 6.000 5.240 0.760 + 1051 O 3 6.000 6.288 -0.288 + 1052 O 3 6.000 6.208 -0.208 + 1053 O 3 6.000 6.297 -0.297 + 1054 O 3 6.000 6.265 -0.265 + 1055 F 7 7.000 7.288 -0.288 + 1056 F 7 7.000 7.244 -0.244 + 1057 N 5 5.000 5.252 -0.252 + 1058 S 6 6.000 5.344 0.656 + 1059 S 6 6.000 5.281 0.719 + 1060 O 3 6.000 6.241 -0.241 + 1061 O 3 6.000 6.395 -0.395 + 1062 O 3 6.000 6.386 -0.386 + 1063 O 3 6.000 6.354 -0.354 + 1064 F 7 7.000 7.238 -0.238 + 1065 F 7 7.000 7.280 -0.280 + 1066 N 5 5.000 5.222 -0.222 + 1067 S 6 6.000 5.249 0.751 + 1068 S 6 6.000 5.269 0.731 + 1069 O 3 6.000 6.283 -0.283 + 1070 O 3 6.000 6.161 -0.161 + 1071 O 3 6.000 6.179 -0.179 + 1072 O 3 6.000 6.211 -0.211 + 1073 F 7 7.000 7.287 -0.287 + 1074 F 7 7.000 7.273 -0.273 + + Total Charge 0.179 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8580.627119158545611 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] 0.0000000444 0.0000011411 -0.0000001468 + + MD| *************************************************************************** + MD| Step number 9 + MD| Time [fs] 9.000000 + MD| Conserved quantity [hartree] -0.857670821209E+04 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 120.193083 567.026767 + MD| Energy drift per atom [K] -0.264410350181E+01 -0.179834992601E+01 + MD| Potential energy [hartree] -0.858062711916E+04 -0.858004353381E+04 + MD| Kinetic energy [hartree] 0.389766092091E+01 0.334341027490E+01 + MD| Temperature [K] 764.698667 655.957877 + MD| Pressure [bar] -4.932213429016E+03 -1.205107789607E+03 + MD| Barostat temperature [K] 4.543455860671E+02 4.636898507602E+02 + MD| Cell volume [bohr^3] 1.395417757701E+05 1.395137290627E+05 + MD| Cell volume [ang^3] 2.067795750967E+04 2.067380141647E+04 + MD| --------------------------------------------------------------------------- + MD| Cell lengths [bohr] 4.12379527E+01 4.12379527E+01 8.20559451E+01 + MD| Cell lengths [ang] 2.18221847E+01 2.18221847E+01 4.34221360E+01 + MD| Average cell lengths [bohr] 4.12351897E+01 4.12351897E+01 8.20504471E+01 + MD| Average cell lengths [ang] 2.18207226E+01 2.18207226E+01 4.34192266E+01 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 1281 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2710944 cutoff [a.u.] 250.00 + count for grid 2: 1806460 cutoff [a.u.] 83.33 + count for grid 3: 1215949 cutoff [a.u.] 27.78 + count for grid 4: 755944 cutoff [a.u.] 9.26 + total gridlevel count : 6489297 + + PW_GRID| Information for grid number 21 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 250.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -150 149 Points: 300 + PW_GRID| Bounds 2 -150 149 Points: 300 + PW_GRID| Bounds 3 -300 299 Points: 600 + PW_GRID| Volume element (a.u.^3) 0.2584E-02 Volume (a.u.^3) 139547.6313 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 964285.7 964500 964200 + PW_GRID| G-Rays 3214.3 3215 3214 + PW_GRID| Real Space Points 964285.7 1080000 900000 + + PW_GRID| Information for grid number 22 + PW_GRID| Number of the reference grid 21 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 83.3 + 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 -180 179 Points: 360 + PW_GRID| Volume element (a.u.^3) 0.1196E-01 Volume (a.u.^3) 139547.6313 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 208285.7 209700 207360 + PW_GRID| G-Rays 1157.1 1165 1152 + PW_GRID| Real Space Points 208285.7 259200 194400 + + PW_GRID| Information for grid number 23 + PW_GRID| Number of the reference grid 21 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 27.8 + 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 -100 99 Points: 200 + PW_GRID| Volume element (a.u.^3) 0.6977E-01 Volume (a.u.^3) 139547.6313 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 35714.3 36400 35100 + PW_GRID| G-Rays 357.1 364 351 + PW_GRID| Real Space Points 35714.3 40000 20000 + + PW_GRID| Information for grid number 24 + PW_GRID| Number of the reference grid 21 + PW_GRID| Grid distributed over 56 processors + PW_GRID| Real space group dimensions 56 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 9.3 + 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 -60 59 Points: 120 + PW_GRID| Volume element (a.u.^3) 0.3230 Volume (a.u.^3) 139547.6313 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 7714.3 8280 7020 + PW_GRID| G-Rays 128.6 138 117 + PW_GRID| Real Space Points 7714.3 14400 7200 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 21 + RS_GRID| Bounds 1 -150 149 Points: 300 + RS_GRID| Bounds 2 -150 149 Points: 300 + RS_GRID| Bounds 3 -300 299 Points: 600 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 24 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 198.0 198 198 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 123.0 123 123 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 133.7 134 133 + + RS_GRID| Information for grid number 22 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -90 89 Points: 180 + RS_GRID| Bounds 3 -180 179 Points: 360 + RS_GRID| Real space distribution over 2 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 25 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 140.0 140 140 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 95.0 95 95 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 101.4 102 101 + + RS_GRID| Information for grid number 23 + RS_GRID| Bounds 1 -50 49 Points: 100 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -100 99 Points: 200 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 24 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -60 59 Points: 120 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 3816 + Number of occupied orbitals: 1908 + Number of molecular orbitals: 1908 + + Number of orbital functions: 9579 + Number of independent orbital functions: 9579 + + 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 : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.80E-01 8.5 0.00003405 -8580.6057608789 -8.58E+03 + 2 OT DIIS 0.80E-01 5.8 0.00002229 -8580.6069404326 -1.18E-03 + 3 OT DIIS 0.80E-01 5.8 0.00005382 -8580.6069902347 -4.98E-05 + 4 OT DIIS 0.80E-01 5.8 0.00003142 -8580.6073316526 -3.41E-04 + 5 OT DIIS 0.80E-01 5.8 0.00001603 -8580.6074939808 -1.62E-04 + 6 OT DIIS 0.80E-01 5.8 0.00001581 -8580.6075211013 -2.71E-05 + 7 OT DIIS 0.80E-01 5.8 0.00000657 -8580.6075570235 -3.59E-05 + 8 OT DIIS 0.80E-01 5.8 0.00000506 -8580.6075666161 -9.59E-06 + 9 OT DIIS 0.80E-01 5.8 0.00000456 -8580.6075693415 -2.73E-06 + 10 OT DIIS 0.80E-01 5.8 0.00000313 -8580.6075723677 -3.03E-06 + 11 OT DIIS 0.80E-01 5.8 0.00000260 -8580.6075737864 -1.42E-06 + 12 OT DIIS 0.80E-01 5.8 0.00000273 -8580.6075744260 -6.40E-07 + 13 OT DIIS 0.80E-01 5.8 0.00000200 -8580.6075752426 -8.17E-07 + 14 OT DIIS 0.80E-01 5.8 0.00000177 -8580.6075760041 -7.61E-07 + 15 OT DIIS 0.80E-01 5.8 0.00000128 -8580.6075764786 -4.74E-07 + 16 OT DIIS 0.80E-01 5.8 0.00000103 -8580.6075770431 -5.64E-07 + 17 OT DIIS 0.80E-01 5.8 0.00000106 -8580.6075774588 -4.16E-07 + 18 OT DIIS 0.80E-01 5.8 0.00000092 -8580.6075780192 -5.60E-07 + + *** SCF run converged in 18 steps *** + + + Electronic density on regular grids: -3815.9999999727 0.0000000273 + Core density on regular grids: 3815.9999997158 -0.0000002842 + Total charge density on r-space grids: -0.0000002569 + Total charge density g-space grids: -0.0000002569 + + Overlap energy of the core charge distribution: 0.00014387393025 + Self energy of the core charge distribution: -18688.84404302318217 + Core Hamiltonian energy: 4946.16710690145919 + Hartree energy: 7208.76341579750897 + Exchange-correlation energy: -2044.79593501107092 + Dispersion energy: -1.89826655784478 + + Total energy: -8580.60757801919863 + + outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -8580.6075780192 + outer SCF loop converged in 1 iterations or 18 steps + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 Li 1 2.886197 0.113803 + 2 Li 1 2.824721 0.175279 + 3 Li 1 2.831699 0.168301 + 4 Li 1 2.854456 0.145544 + 5 Li 1 2.826583 0.173417 + 6 Li 1 2.909316 0.090684 + 7 Li 1 2.866704 0.133296 + 8 Li 1 2.781975 0.218025 + 9 Li 1 2.729999 0.270001 + 10 Li 1 2.812910 0.187090 + 11 Li 1 2.838785 0.161215 + 12 Li 1 2.838342 0.161658 + 13 Li 1 2.802091 0.197909 + 14 Li 1 2.848409 0.151591 + 15 Li 1 2.848713 0.151287 + 16 Li 1 2.757838 0.242162 + 17 Li 1 2.752964 0.247036 + 18 Li 1 2.764605 0.235395 + 19 Li 1 2.778213 0.221787 + 20 Li 1 2.818520 0.181480 + 21 Li 1 2.818193 0.181807 + 22 Li 1 2.803986 0.196014 + 23 Li 1 2.748012 0.251988 + 24 Li 1 2.791735 0.208265 + 25 Li 1 2.862674 0.137326 + 26 Li 1 2.848047 0.151953 + 27 Li 1 2.895631 0.104369 + 28 Li 1 2.821647 0.178353 + 29 Li 1 2.879280 0.120720 + 30 Li 1 2.867244 0.132756 + 31 Li 1 2.853514 0.146486 + 32 Li 1 2.891279 0.108721 + 33 Li 1 2.844642 0.155358 + 34 Li 1 2.894895 0.105105 + 35 Li 1 2.892861 0.107139 + 36 Li 1 2.855034 0.144966 + 37 Li 1 3.126460 -0.126460 + 38 Li 1 3.140014 -0.140014 + 39 Li 1 3.137999 -0.137999 + 40 Li 1 3.135701 -0.135701 + 41 Li 1 3.133497 -0.133497 + 42 Li 1 3.128063 -0.128063 + 43 Li 1 3.124311 -0.124311 + 44 Li 1 3.104488 -0.104488 + 45 Li 1 3.142799 -0.142799 + 46 Li 1 3.114839 -0.114839 + 47 Li 1 3.136638 -0.136638 + 48 Li 1 3.102117 -0.102117 + 49 Li 1 3.147059 -0.147059 + 50 Li 1 3.117802 -0.117802 + 51 Li 1 3.127472 -0.127472 + 52 Li 1 3.125605 -0.125605 + 53 Li 1 3.113721 -0.113721 + 54 Li 1 3.132111 -0.132111 + 55 Li 1 3.113342 -0.113342 + 56 Li 1 3.122843 -0.122843 + 57 Li 1 3.154792 -0.154792 + 58 Li 1 3.142601 -0.142601 + 59 Li 1 3.152300 -0.152300 + 60 Li 1 3.114572 -0.114572 + 61 Li 1 3.127391 -0.127391 + 62 Li 1 3.119714 -0.119714 + 63 Li 1 3.122509 -0.122509 + 64 Li 1 3.085705 -0.085705 + 65 Li 1 3.107955 -0.107955 + 66 Li 1 3.147806 -0.147806 + 67 Li 1 3.129491 -0.129491 + 68 Li 1 3.133624 -0.133624 + 69 Li 1 3.107989 -0.107989 + 70 Li 1 3.130404 -0.130404 + 71 Li 1 3.098531 -0.098531 + 72 Li 1 3.106699 -0.106699 + 73 Li 1 3.020140 -0.020140 + 74 Li 1 3.012441 -0.012441 + 75 Li 1 3.027400 -0.027400 + 76 Li 1 3.018789 -0.018789 + 77 Li 1 3.018687 -0.018687 + 78 Li 1 3.016750 -0.016750 + 79 Li 1 3.023770 -0.023770 + 80 Li 1 3.015714 -0.015714 + 81 Li 1 3.011048 -0.011048 + 82 Li 1 3.013322 -0.013322 + 83 Li 1 3.025393 -0.025393 + 84 Li 1 3.009760 -0.009760 + 85 Li 1 3.016692 -0.016692 + 86 Li 1 3.025024 -0.025024 + 87 Li 1 3.025453 -0.025453 + 88 Li 1 3.026744 -0.026744 + 89 Li 1 3.018493 -0.018493 + 90 Li 1 3.018221 -0.018221 + 91 Li 1 3.018225 -0.018225 + 92 Li 1 3.017492 -0.017492 + 93 Li 1 3.026483 -0.026483 + 94 Li 1 3.012369 -0.012369 + 95 Li 1 3.018158 -0.018158 + 96 Li 1 3.017332 -0.017332 + 97 Li 1 3.014674 -0.014674 + 98 Li 1 3.030339 -0.030339 + 99 Li 1 3.021176 -0.021176 + 100 Li 1 3.015874 -0.015874 + 101 Li 1 3.033440 -0.033440 + 102 Li 1 3.017123 -0.017123 + 103 Li 1 3.017050 -0.017050 + 104 Li 1 3.032553 -0.032553 + 105 Li 1 3.017436 -0.017436 + 106 Li 1 3.007541 -0.007541 + 107 Li 1 3.008160 -0.008160 + 108 Li 1 3.029018 -0.029018 + 109 Li 1 3.020060 -0.020060 + 110 Li 1 3.011735 -0.011735 + 111 Li 1 3.025934 -0.025934 + 112 Li 1 3.027073 -0.027073 + 113 Li 1 3.006520 -0.006520 + 114 Li 1 3.024023 -0.024023 + 115 Li 1 3.026471 -0.026471 + 116 Li 1 3.008991 -0.008991 + 117 Li 1 3.019114 -0.019114 + 118 Li 1 3.017345 -0.017345 + 119 Li 1 3.022841 -0.022841 + 120 Li 1 3.031029 -0.031029 + 121 Li 1 3.011998 -0.011998 + 122 Li 1 3.014846 -0.014846 + 123 Li 1 3.013475 -0.013475 + 124 Li 1 3.021124 -0.021124 + 125 Li 1 3.017974 -0.017974 + 126 Li 1 3.004971 -0.004971 + 127 Li 1 3.018910 -0.018910 + 128 Li 1 3.022696 -0.022696 + 129 Li 1 3.022123 -0.022123 + 130 Li 1 3.024601 -0.024601 + 131 Li 1 3.019415 -0.019415 + 132 Li 1 3.004624 -0.004624 + 133 Li 1 3.017392 -0.017392 + 134 Li 1 3.023743 -0.023743 + 135 Li 1 3.023928 -0.023928 + 136 Li 1 3.020364 -0.020364 + 137 Li 1 3.017325 -0.017325 + 138 Li 1 3.022067 -0.022067 + 139 Li 1 3.017332 -0.017332 + 140 Li 1 3.017588 -0.017588 + 141 Li 1 3.029984 -0.029984 + 142 Li 1 3.019860 -0.019860 + 143 Li 1 3.014862 -0.014862 + 144 Li 1 3.025948 -0.025948 + 145 Li 1 3.126634 -0.126634 + 146 Li 1 3.096246 -0.096246 + 147 Li 1 3.108415 -0.108415 + 148 Li 1 3.094163 -0.094163 + 149 Li 1 3.100245 -0.100245 + 150 Li 1 3.098151 -0.098151 + 151 Li 1 3.105637 -0.105637 + 152 Li 1 3.127030 -0.127030 + 153 Li 1 3.118489 -0.118489 + 154 Li 1 3.094544 -0.094544 + 155 Li 1 3.107521 -0.107521 + 156 Li 1 3.101402 -0.101402 + 157 Li 1 3.102061 -0.102061 + 158 Li 1 3.130899 -0.130899 + 159 Li 1 3.106255 -0.106255 + 160 Li 1 3.105680 -0.105680 + 161 Li 1 3.082106 -0.082106 + 162 Li 1 3.098569 -0.098569 + 163 Li 1 3.104277 -0.104277 + 164 Li 1 3.073324 -0.073324 + 165 Li 1 3.097357 -0.097357 + 166 Li 1 3.118541 -0.118541 + 167 Li 1 3.094655 -0.094655 + 168 Li 1 3.098460 -0.098460 + 169 Li 1 3.086268 -0.086268 + 170 Li 1 3.116546 -0.116546 + 171 Li 1 3.120287 -0.120287 + 172 Li 1 3.146789 -0.146789 + 173 Li 1 3.109517 -0.109517 + 174 Li 1 3.112574 -0.112574 + 175 Li 1 3.112809 -0.112809 + 176 Li 1 3.105176 -0.105176 + 177 Li 1 3.094760 -0.094760 + 178 Li 1 3.111483 -0.111483 + 179 Li 1 3.103920 -0.103920 + 180 Li 1 3.121592 -0.121592 + 181 Li 1 2.907249 0.092751 + 182 Li 1 2.870115 0.129885 + 183 Li 1 2.902623 0.097377 + 184 Li 1 2.896481 0.103519 + 185 Li 1 2.870552 0.129448 + 186 Li 1 2.818720 0.181280 + 187 Li 1 2.872370 0.127630 + 188 Li 1 2.831331 0.168669 + 189 Li 1 2.855604 0.144396 + 190 Li 1 2.876959 0.123041 + 191 Li 1 2.875539 0.124461 + 192 Li 1 2.872121 0.127879 + 193 Li 1 2.914132 0.085868 + 194 Li 1 2.906772 0.093228 + 195 Li 1 2.903941 0.096059 + 196 Li 1 2.821731 0.178269 + 197 Li 1 2.837211 0.162789 + 198 Li 1 2.864524 0.135476 + 199 Li 1 2.856281 0.143719 + 200 Li 1 2.837107 0.162893 + 201 Li 1 2.868223 0.131777 + 202 Li 1 2.919103 0.080897 + 203 Li 1 2.911062 0.088938 + 204 Li 1 2.888172 0.111828 + 205 Li 1 2.786988 0.213012 + 206 Li 1 2.925029 0.074971 + 207 Li 1 2.833491 0.166509 + 208 Li 1 2.924553 0.075447 + 209 Li 1 2.843524 0.156476 + 210 Li 1 2.886079 0.113921 + 211 Li 1 2.875957 0.124043 + 212 Li 1 2.848564 0.151436 + 213 Li 1 2.872280 0.127720 + 214 Li 1 2.897883 0.102117 + 215 Li 1 2.833197 0.166803 + 216 Li 1 2.892113 0.107887 + 217 C 2 4.105110 -0.105110 + 218 O 3 6.222738 -0.222738 + 219 C 2 4.052147 -0.052147 + 220 C 2 4.067637 -0.067637 + 221 O 3 6.139781 -0.139781 + 222 C 2 4.169074 -0.169074 + 223 H 4 0.917961 0.082039 + 224 H 4 0.913107 0.086893 + 225 H 4 0.914646 0.085354 + 226 H 4 0.912943 0.087057 + 227 H 4 0.914264 0.085736 + 228 H 4 0.936383 0.063617 + 229 H 4 0.900959 0.099041 + 230 H 4 0.927213 0.072787 + 231 H 4 0.930167 0.069833 + 232 H 4 0.910250 0.089750 + 233 C 2 4.138233 -0.138233 + 234 O 3 6.203485 -0.203485 + 235 C 2 4.069695 -0.069695 + 236 C 2 4.109669 -0.109669 + 237 O 3 6.194240 -0.194240 + 238 C 2 4.119809 -0.119809 + 239 H 4 0.915353 0.084647 + 240 H 4 0.909768 0.090232 + 241 H 4 0.922198 0.077802 + 242 H 4 0.899380 0.100620 + 243 H 4 0.936115 0.063885 + 244 H 4 0.929484 0.070516 + 245 H 4 0.908387 0.091613 + 246 H 4 0.900647 0.099353 + 247 H 4 0.894737 0.105263 + 248 H 4 0.944463 0.055537 + 249 C 2 4.086986 -0.086986 + 250 O 3 6.252384 -0.252384 + 251 C 2 4.053084 -0.053084 + 252 C 2 4.008905 -0.008905 + 253 O 3 6.214299 -0.214299 + 254 C 2 4.126163 -0.126163 + 255 H 4 0.900653 0.099347 + 256 H 4 0.939902 0.060098 + 257 H 4 0.939485 0.060515 + 258 H 4 0.902888 0.097112 + 259 H 4 0.911122 0.088878 + 260 H 4 0.943479 0.056521 + 261 H 4 0.928755 0.071245 + 262 H 4 0.912512 0.087488 + 263 H 4 0.934753 0.065247 + 264 H 4 0.904173 0.095827 + 265 C 2 4.092480 -0.092480 + 266 O 3 6.286912 -0.286912 + 267 C 2 4.037903 -0.037903 + 268 C 2 4.034237 -0.034237 + 269 O 3 6.224979 -0.224979 + 270 C 2 4.121808 -0.121808 + 271 H 4 0.877901 0.122099 + 272 H 4 0.905368 0.094632 + 273 H 4 0.936899 0.063101 + 274 H 4 0.902968 0.097032 + 275 H 4 0.893420 0.106580 + 276 H 4 0.932594 0.067406 + 277 H 4 0.892115 0.107885 + 278 H 4 0.923219 0.076781 + 279 H 4 0.914829 0.085171 + 280 H 4 0.906782 0.093218 + 281 C 2 4.115957 -0.115957 + 282 O 3 6.216031 -0.216031 + 283 C 2 4.058977 -0.058977 + 284 C 2 4.031536 -0.031536 + 285 O 3 6.173476 -0.173476 + 286 C 2 4.182161 -0.182161 + 287 H 4 0.899803 0.100197 + 288 H 4 0.911741 0.088259 + 289 H 4 0.944080 0.055920 + 290 H 4 0.909462 0.090538 + 291 H 4 0.918199 0.081801 + 292 H 4 0.934360 0.065640 + 293 H 4 0.907783 0.092217 + 294 H 4 0.944201 0.055799 + 295 H 4 0.904606 0.095394 + 296 H 4 0.930611 0.069389 + 297 C 2 4.100935 -0.100935 + 298 O 3 6.240374 -0.240374 + 299 C 2 4.054745 -0.054745 + 300 C 2 4.049261 -0.049261 + 301 O 3 6.248415 -0.248415 + 302 C 2 4.061510 -0.061510 + 303 H 4 0.921531 0.078469 + 304 H 4 0.925003 0.074997 + 305 H 4 0.888011 0.111989 + 306 H 4 0.898330 0.101670 + 307 H 4 0.913768 0.086232 + 308 H 4 0.911039 0.088961 + 309 H 4 0.921629 0.078371 + 310 H 4 0.914883 0.085117 + 311 H 4 0.934188 0.065812 + 312 H 4 0.912594 0.087406 + 313 C 2 4.100307 -0.100307 + 314 O 3 6.242630 -0.242630 + 315 C 2 4.050321 -0.050321 + 316 C 2 4.064431 -0.064431 + 317 O 3 6.167624 -0.167624 + 318 C 2 4.151635 -0.151635 + 319 H 4 0.914423 0.085577 + 320 H 4 0.949104 0.050896 + 321 H 4 0.893240 0.106760 + 322 H 4 0.900687 0.099313 + 323 H 4 0.919790 0.080210 + 324 H 4 0.915030 0.084970 + 325 H 4 0.905333 0.094667 + 326 H 4 0.918182 0.081818 + 327 H 4 0.941390 0.058610 + 328 H 4 0.903545 0.096455 + 329 C 2 4.131267 -0.131267 + 330 O 3 6.196816 -0.196816 + 331 C 2 4.046401 -0.046401 + 332 C 2 4.049816 -0.049816 + 333 O 3 6.269493 -0.269493 + 334 C 2 4.088870 -0.088870 + 335 H 4 0.901528 0.098472 + 336 H 4 0.931947 0.068053 + 337 H 4 0.905229 0.094771 + 338 H 4 0.938020 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+ 1064 F 7 7.000 7.240 -0.240 + 1065 F 7 7.000 7.291 -0.291 + 1066 N 5 5.000 5.215 -0.215 + 1067 S 6 6.000 5.246 0.754 + 1068 S 6 6.000 5.266 0.734 + 1069 O 3 6.000 6.282 -0.282 + 1070 O 3 6.000 6.163 -0.163 + 1071 O 3 6.000 6.177 -0.177 + 1072 O 3 6.000 6.208 -0.208 + 1073 F 7 7.000 7.294 -0.294 + 1074 F 7 7.000 7.270 -0.270 + + Total Charge 0.177 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8580.607578459876095 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] 0.0000000890 0.0000012972 -0.0000001859 + + MD| *************************************************************************** + MD| Step number 10 + MD| Time [fs] 10.000000 + MD| Conserved quantity [hartree] -0.857670702360E+04 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 120.599007 522.383991 + MD| Energy drift per atom [K] -0.229466674036E+01 -0.184798160745E+01 + MD| Potential energy [hartree] -0.858060757846E+04 -0.858009993828E+04 + MD| Kinetic energy [hartree] 0.386335528309E+01 0.339540477572E+01 + MD| Temperature [K] 757.968098 666.158899 + MD| Pressure [bar] -4.449209251078E+03 -1.529517935754E+03 + MD| Barostat temperature [K] 2.737147078670E+02 4.446923364708E+02 + MD| Cell volume [bohr^3] 1.395476313217E+05 1.395171192886E+05 + MD| Cell volume [ang^3] 2.067882521287E+04 2.067430379611E+04 + MD| --------------------------------------------------------------------------- + MD| Cell lengths [bohr] 4.12385296E+01 4.12385296E+01 8.20570929E+01 + MD| Cell lengths [ang] 2.18224900E+01 2.18224900E+01 4.34227434E+01 + MD| Average cell lengths [bohr] 4.12355236E+01 4.12355236E+01 8.20511117E+01 + MD| Average cell lengths [ang] 2.18208993E+01 2.18208993E+01 4.34195782E+01 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 1298 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 20 x 20 x 319 5104000 100.0% 0.0% 0.0% + flops 20 x 20 x 327 5232000 100.0% 0.0% 0.0% + flops 20 x 20 x 340 5440000 100.0% 0.0% 0.0% + flops 6 x 20 x 20 23904000 100.0% 0.0% 0.0% + flops 5 x 20 x 20 26400000 100.0% 0.0% 0.0% + flops 13 x 20 x 20 102960000 100.0% 0.0% 0.0% + flops 32 x 20 x 319 236825600 100.0% 0.0% 0.0% + flops 32 x 20 x 327 242764800 100.0% 0.0% 0.0% + flops 20 x 32 x 319 244992000 100.0% 0.0% 0.0% + flops 20 x 32 x 327 251136000 100.0% 0.0% 0.0% + flops 32 x 20 x 340 252416000 100.0% 0.0% 0.0% + flops 20 x 32 x 340 261120000 100.0% 0.0% 0.0% + flops 6 x 32 x 20 1128268800 100.0% 0.0% 0.0% + flops 6 x 20 x 32 1128268800 100.0% 0.0% 0.0% + flops 5 x 32 x 20 1246080000 100.0% 0.0% 0.0% + flops 5 x 20 x 32 1246080000 100.0% 0.0% 0.0% + flops 13 x 32 x 20 4859712000 100.0% 0.0% 0.0% + flops 13 x 20 x 32 4859712000 100.0% 0.0% 0.0% + flops 32 x 32 x 319 23127244800 100.0% 0.0% 0.0% + flops 32 x 32 x 327 23707238400 100.0% 0.0% 0.0% + flops 32 x 32 x 340 24649728000 100.0% 0.0% 0.0% + flops 6 x 20 x 5 25352463600 100.0% 0.0% 0.0% + flops 5 x 20 x 6 25352463600 100.0% 0.0% 0.0% + flops 5 x 6 x 84 27487817280 100.0% 0.0% 0.0% + flops 6 x 5 x 84 27680677920 100.0% 0.0% 0.0% + flops 468 x 148 x 84 32255967744 100.0% 0.0% 0.0% + flops 5 x 20 x 5 47298998000 100.0% 0.0% 0.0% + flops 5 x 5 x 84 50165253600 100.0% 0.0% 0.0% + flops 6 x 20 x 6 64075890240 100.0% 0.0% 0.0% + flops 6 x 6 x 84 66660789888 100.0% 0.0% 0.0% + flops 6 x 20 x 13 70972661760 100.0% 0.0% 0.0% + flops 13 x 20 x 6 70972661760 100.0% 0.0% 0.0% + flops 13 x 6 x 84 79295606208 100.0% 0.0% 0.0% + flops 6 x 13 x 84 79703350272 100.0% 0.0% 0.0% + flops 5 x 6 x 96 94243944960 100.0% 0.0% 0.0% + flops 6 x 5 x 96 94905181440 100.0% 0.0% 0.0% + flops 480 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------------------------------------------------------------------------------- + # multiplications 7812 + max memory usage/rank 1.348137E+09 + # max total images/rank 7 + # max 3D layers 1 + # MPI messages exchanged 20561184 + MPI messages size (bytes): + total size 16.275196E+12 + min size 0.000000E+00 + max size 6.982976E+06 + average size 791.549562E+03 + MPI breakdown and total messages size (bytes): + size <= 128 37240 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 840 14595840 + 32768 < size <= 131072 5482512 407324236032 + 131072 < size <= 4194304 14472752 12140192113280 + 4194304 < size <= 16777216 567840 3721673694960 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:291 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 56 Suggested: 49 121 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Bcast 160 12. + MP_Allreduce 42540 28. + MP_Alltoall 24739 198745. + MP_ISend 825148 377713. + MP_IRecv 816174 378340. + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - DBM STATISTICS - + - - + ------------------------------------------------------------------------------- + M x N x K COUNT PERCENT + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - GRID STATISTICS - + - - + ------------------------------------------------------------------------------- + LP KERNEL BACKEND COUNT PERCENT + 2 collocate ortho CPU 201001780 24.23% + 2 integrate ortho CPU 197878959 23.85% + 3 collocate ortho CPU 149303222 17.99% + 3 integrate ortho CPU 146981618 17.71% + 4 collocate ortho CPU 63836823 7.69% + 4 integrate ortho CPU 62844482 7.57% + 5 integrate ortho CPU 3122821 0.38% + 6 integrate ortho CPU 2321604 0.28% + 7 integrate ortho CPU 992341 0.12% + 0 collocate general CPU 721728 0.09% + 0 integrate general CPU 360864 0.04% + 3 integrate general CPU 360864 0.04% + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 1298 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2710824 cutoff [a.u.] 250.00 + count for grid 2: 1806467 cutoff [a.u.] 83.33 + count for grid 3: 1215982 cutoff [a.u.] 27.78 + count for grid 4: 756010 cutoff [a.u.] 9.26 + total gridlevel count : 6489283 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 24 + MP_Bcast 14460 94983. + MP_Allreduce 39903 2719. + MP_Sync 219 + MP_Alltoall 7430 36385781. + MP_SendRecv 43780 211421. + MP_ISendRecv 42460 217600. + MP_Wait 102044 + MP_comm_split 195 + MP_ISend 53312 540691. + MP_IRecv 53312 540691. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 2024.1, the CP2K developers group (2024). + CP2K is freely available from https://www.cp2k.org/ . + + Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; + Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; + Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; + Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; + Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; + Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; + Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; + Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; + Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; + Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; + VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. + The Journal of Chemical Physics, 152 (19), (2020). + CP2K: An electronic structure and molecular dynamics software package - + Quickstep: Efficient and accurate electronic structure calculations. + https://doi.org/10.1063/5.0007045 + + Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan; + Najibi, Asim; Grimme, Stefan. , 19 (48), (2017). + A look at the density functional theory zoo with the advanced GMTKN55 database + for general main group thermochemistry, kinetics and noncovalent interactions. + https://doi.org/10.1039/C7CP04913G + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://doi.org/10.1002/wcms.1159 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://doi.org/10.1063/1.2770708 + + Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. + PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007). + Efficient and accurate Car-Parrinello-like approach to + Born-Oppenheimer molecular dynamics. + https://doi.org/10.1103/PhysRevLett.98.066401 + + Bussi, G; Donadio, D; Parrinello, M. + JOURNAL OF CHEMICAL PHYSICS, 126 (1), 014101 (2007). + Canonical sampling through velocity rescaling. + https://doi.org/10.1063/1.2408420 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://doi.org/10.1109/JPROC.2004.840301 + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for + molecular dynamics of polarizable molecules. + https://doi.org/10.1002/jcc.10385 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://doi.org/10.1103/PhysRevB.58.3641 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://doi.org/10.1080/002689797170220 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.049 0.065 2379.280 2379.285 + qs_mol_dyn_low 1 2.0 0.010 0.012 2377.816 2377.824 + qs_forces 6 3.8 0.006 0.007 2377.332 2377.333 + qs_energies 6 4.8 0.003 0.005 2339.907 2339.924 + scf_env_do_scf 6 5.8 0.002 0.004 2309.793 2309.810 + scf_env_do_scf_inner_loop 380 6.3 0.009 0.016 2236.743 2236.747 + rebuild_ks_matrix 386 8.3 0.002 0.002 1097.485 1104.907 + qs_ks_build_kohn_sham_matrix 386 9.3 0.058 0.064 1097.483 1104.905 + qs_ks_update_qs_env 390 7.3 0.004 0.005 1069.581 1076.866 + dbcsr_multiply_generic 7812 12.4 0.686 0.744 874.608 886.628 + velocity_verlet 5 3.0 0.011 0.012 832.224 832.231 + qs_scf_new_mos 380 7.3 0.002 0.003 803.431 812.263 + qs_scf_loop_do_ot 380 8.3 0.003 0.005 803.428 812.260 + ot_scf_mini 380 9.3 0.011 0.013 750.832 757.793 + multiply_cannon 7812 13.4 0.928 1.056 716.255 751.797 + multiply_cannon_loop 7812 14.4 2.823 3.021 696.972 732.184 + pw_transfer 7340 12.5 0.588 0.732 519.774 528.512 + fft_wrap_pw1pw2 6568 13.6 0.061 0.074 514.160 522.952 + multiply_cannon_multrec 218736 15.4 439.977 522.320 440.094 522.438 + qs_vxc_create 386 10.3 0.014 0.017 511.185 514.753 + xc_vxc_pw_create 386 11.3 18.423 22.171 511.171 514.739 + fft_wrap_pw1pw2_250 4252 15.0 21.227 21.996 489.149 497.221 + ot_mini 380 10.3 0.003 0.004 457.913 466.695 + qs_rho_update_rho_low 386 7.4 0.002 0.003 397.947 398.805 + calculate_rho_elec 386 8.4 1.901 2.126 397.945 398.803 + sum_up_and_integrate 386 10.3 0.009 0.010 393.062 393.337 + integrate_v_rspace 386 11.3 0.019 0.021 390.053 390.530 + fft3d_ps 6568 15.6 194.824 208.161 378.262 389.804 + mp_waitall_1 736188 16.4 310.879 365.384 310.879 365.384 + xc_pw_derive 2316 13.3 0.035 0.038 326.843 339.784 + multiply_cannon_metrocomm3 218736 15.4 0.811 0.872 248.511 299.689 + qs_ot_get_derivative 380 11.3 0.006 0.008 278.536 285.559 + xc_rho_set_and_dset_create 386 12.3 6.075 7.813 266.748 279.001 + grid_integrate_task_list 386 12.3 226.239 245.784 226.239 245.784 + xc_pw_divergence 386 12.3 0.021 0.025 219.636 229.475 + grid_collocate_task_list 386 9.4 210.444 223.240 210.444 223.240 + density_rs2pw 386 9.4 0.027 0.030 174.028 186.770 + ot_diis_step 380 11.3 0.029 0.033 177.559 177.572 + apply_preconditioner_dbcsr 390 12.3 0.001 0.002 160.271 168.301 + apply_single 390 13.3 0.002 0.003 160.270 168.300 + mp_alltoall_z22v 6568 17.6 117.160 141.696 117.160 141.696 + potential_pw2rs 386 12.3 0.210 0.252 135.991 136.339 + make_m2s 15624 13.4 0.617 0.639 109.061 111.401 + qs_ot_get_p 390 10.3 0.004 0.005 102.013 110.991 + qs_ot_get_derivative_diag 191 12.0 0.009 0.010 102.516 106.065 + x_to_yz 3474 17.0 42.261 49.795 99.549 104.065 + xc_functional_eval 386 13.3 0.004 0.005 90.994 102.310 + pbe_lda_eval 386 14.3 90.989 102.306 90.989 102.306 + yz_to_x 3094 16.2 23.875 25.032 83.746 99.808 + qs_ot_get_derivative_taylor 189 12.7 0.010 0.011 88.705 92.154 + make_images 15624 14.4 2.294 2.433 89.144 90.633 + transfer_pw2rs 1556 13.3 0.013 0.014 80.074 80.135 + transfer_rs2pw 1556 10.4 0.016 0.018 64.071 75.753 + qs_ot_get_orbitals 380 10.3 0.003 0.005 73.265 74.445 + init_scf_loop 10 6.5 0.000 0.000 72.832 72.840 + mp_waitany 53312 13.8 43.678 67.770 43.678 67.770 + make_images_data 15624 15.4 0.230 0.251 56.474 58.288 + pw_derive 2334 14.3 55.104 57.736 55.104 57.736 + mp_sum_l 37878 13.3 31.297 56.990 31.297 56.990 + calculate_dm_sparse 386 9.3 0.003 0.004 53.517 56.932 + hybrid_alltoall_any 15893 16.3 2.196 9.807 51.914 56.291 + mp_alltoall_d11v 4915 14.4 39.408 53.245 39.408 53.245 + qs_ot_p2m_diag 195 11.0 0.694 0.826 52.259 52.475 + pw_scatter_p 3474 16.0 47.796 49.259 47.796 49.259 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 1 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2024-04-11 11:49:55.548 + ***** ** *** *** ** PROGRAM RAN ON cn5277 + ** **** ****** PROGRAM RAN BY chengroup + ***** ** ** ** ** PROGRAM PROCESS ID 4067333 + **** ** ******* ** PROGRAM STOPPED IN /fs2/home/chengroup/xushuo/Li-LiFSI-D + ME/1-1-test2 From 54d93c0a45bbb3a8aafedb6c7a66e7d35c46ca9e Mon Sep 17 00:00:00 2001 From: robinzyb <38876805+robinzyb@users.noreply.github.com> Date: Fri, 12 Apr 2024 12:45:30 +0200 Subject: [PATCH 2/2] bump version to 0.6.7 --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 3a0374f..e4f0b39 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -7,7 +7,7 @@ build-backend = "setuptools.build_meta" [project] name = "Cp2kData" -version = "0.6.6" +version = "0.6.7" description = "A Small Package to Postprocess Cp2k Output" authors = [ {name = "Yongbin Zhuang", email = "robinzhuang@outlook.com"}