|=============================================================================== | | DFTB+ release 23.1 | | Copyright (C) 2006 - 2023 DFTB+ developers group | |=============================================================================== | | When publishing results obtained with DFTB+, please cite the following | reference: | | * DFTB+, a software package for efficient approximate density functional | theory based atomistic simulations, J. Chem. Phys. 152, 124101 (2020). | [doi: 10.1063/1.5143190] | | You should also cite additional publications crediting the parametrization | data you use. Please consult the documentation of the SK-files for the | references. | |=============================================================================== Reading input file 'dftb_in.hsd' Parser version: 13 -------------------------------------------------------------------------------- WARNING! -> WriteHSDInput turned off. You are not guaranteed to able to obtain the same results with a later version of the code! (the dftb_pin.hsd file DOES guarantee this) Path: dftbplusinput/ParserOptions Line: 210-213 (File: dftb_in.hsd) Reading SK-files: /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/Zn-Zn.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/Zn-O.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/Zn-C.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/Zn-H.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/Zn-N.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/O-O.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/O-C.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/O-H.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/O-N.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/C-C.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/C-H.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/C-N.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/H-H.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/H-N.skf /home/mgcf/software-ws/dftbplus/slako_latest/slako/3ob/3ob-3-1/N-N.skf Done. Starting initialization... -------------------------------------------------------------------------------- WARNING! -> Dipole printed for extended system : value printed is not well defined MPI processes: 8 (split into 4 groups) OpenMP threads: 1 BLACS orbital grid size: 1 x 2 BLACS atom grid size: 1 x 2 Chosen random seed: 1221328626 Current stacksize: unlimited Mode: Static calculation Self consistent charges: Yes SCC-tolerance: 0.100000E-04 Max. scc iterations: 200 Shell resolved Hubbard: No Spin polarisation: No Nr. of up electrons: 237.000000 Nr. of down electrons: 237.000000 Periodic boundaries: Yes Electronic solver: Divide and Conquer Mixer: Broyden mixer Mixing parameter: 0.200000 Maximal SCC-cycles: 200 Nr. of chrg. vec. in memory: 200 Electronic temperature: 0.100000E-07 H 0.272114E-06 eV Initial charges: Set automatically (system chrg: 0.000E+00) Included shells: Zn: s, p, d O: s, p C: s, p H: s N: s, p K-points and weights: 1: 0.250000 0.250000 0.250000 0.250000 2: 0.250000 0.250000 -0.250000 0.250000 3: 0.250000 -0.250000 0.250000 0.250000 4: 0.250000 -0.250000 -0.250000 0.250000 K-points in absolute space: 1: 0.005174 0.005058 0.005076 2: -0.005092 -0.005140 0.015255 3: -0.005008 0.015240 -0.005155 4: -0.015274 0.005042 0.005023 Using DFT-D4 dispersion corrections Full 3rd order correction Yes Damped SCC Yes Damped species(s): H Extra options: Mulliken analysis Force calculation Force type original -------------------------------------------------------------------------------- *** Geometry step: 0 iSCC Total electronic Diff electronic SCC error 1 0.00000000E+00 0.00000000E+00 0.97186638E+00 2 -0.21921519E+03 -0.21921519E+03 0.69538547E+00 3 -0.21932898E+03 -0.11379443E+00 0.12680703E+00 4 -0.21940689E+03 -0.77900948E-01 0.64550190E-01 5 -0.21941322E+03 -0.63332966E-02 0.26931172E-01 6 -0.21941563E+03 -0.24080315E-02 0.46212063E-02 7 -0.21941566E+03 -0.30215604E-04 0.25632264E-02 8 -0.21941566E+03 -0.35462719E-05 0.95842921E-03 9 -0.21941566E+03 -0.69353507E-06 0.15627118E-03 10 -0.21941566E+03 -0.88135494E-07 0.86754149E-04 11 -0.21941566E+03 -0.48560480E-08 0.14865122E-04 12 -0.21941566E+03 -0.53739768E-09 0.35711643E-05 Total Energy: -216.1296443390 H -5881.1869 eV Extrapolated to 0K: -216.1296443390 H -5881.1869 eV Total Mermin free energy: -216.1296443390 H -5881.1869 eV Force related energy: -216.1296443390 H -5881.1869 eV Volume: 0.296270E+05 au^3 0.439028E+04 A^3 Pressure: 0.741822E-04 au 0.218252E+10 Pa >> Charges saved for restart in charges.bin total energy -2.1612964E+02 H energy change -2.1612964E+02 H gradient norm 5.7721034E-01 H/a0 max. gradient 1.3217419E-01 H/a0 step length 0.0000000E+00 a0 max. step 0.0000000E+00 a0 -------------------------------------------------------------------------------- *** Geometry step: 1 iSCC Total electronic Diff electronic SCC error 1 -0.21941566E+03 0.00000000E+00 0.13567336E+00 2 -0.21919451E+03 0.22115322E+00 0.95276319E-01 3 -0.21919513E+03 -0.62147714E-03 0.12828319E-01 4 -0.21919546E+03 -0.33391289E-03 0.32539533E-02 5 -0.21919549E+03 -0.31402534E-04 0.14516216E-02 6 -0.21919550E+03 -0.18963424E-05 0.58973182E-03 7 -0.21919550E+03 -0.80669963E-07 0.15778628E-03 8 -0.21919550E+03 -0.41768999E-07 0.71042728E-04 9 -0.21919550E+03 -0.38351686E-08 0.18658992E-04 10 -0.21919550E+03 -0.12911983E-09 0.84330669E-05 Total Energy: -216.2807793727 H -5885.2994 eV Extrapolated to 0K: -216.2807793727 H -5885.2994 eV Total Mermin free energy: -216.2807793727 H -5885.2994 eV Force related energy: -216.2807793727 H -5885.2994 eV Volume: 0.299420E+05 au^3 0.443694E+04 A^3 Pressure: 0.409962E-04 au 0.120615E+10 Pa >> Charges saved for restart in charges.bin total energy -2.1628078E+02 H energy change -1.5113503E-01 H gradient norm 3.8008102E-01 H/a0 max. gradient 8.0637555E-02 H/a0 step length 4.5677776E-01 a0 max. step 1.0459658E-01 a0 -------------------------------------------------------------------------------- *** Geometry step: 2 iSCC Total electronic Diff electronic SCC error 1 -0.21919550E+03 0.00000000E+00 0.36537151E-01 2 -0.21934820E+03 -0.15269810E+00 0.24437290E-01 3 -0.21934846E+03 -0.26935476E-03 0.49207220E-02 4 -0.21934866E+03 -0.19232315E-03 0.14546827E-02 5 -0.21934866E+03 -0.41934904E-05 0.54703846E-03 6 -0.21934866E+03 -0.76341672E-06 0.36190995E-03 7 -0.21934866E+03 -0.51646992E-07 0.99494519E-04 8 -0.21934866E+03 -0.70274098E-08 0.33836628E-04 9 -0.21934866E+03 -0.10613519E-08 0.12798526E-04 10 -0.21934866E+03 -0.25949021E-10 0.30479710E-05 Total Energy: -216.3018267661 H -5885.8722 eV Extrapolated to 0K: -216.3018267661 H -5885.8722 eV Total Mermin free energy: -216.3018267661 H -5885.8722 eV Force related energy: -216.3018267661 H -5885.8722 eV Volume: 0.298203E+05 au^3 0.441891E+04 A^3 Pressure: 0.571950E-04 au 0.168274E+10 Pa >> Charges saved for restart in charges.bin total energy -2.1630183E+02 H energy change -2.1047393E-02 H gradient norm 7.0713874E-01 H/a0 max. gradient 2.5742085E-01 H/a0 step length 4.7835719E-01 a0 max. step 7.4525720E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 3 iSCC Total electronic Diff electronic SCC error 1 -0.21934866E+03 0.00000000E+00 0.55337013E-01 2 -0.21898406E+03 0.36460418E+00 0.37597024E-01 3 -0.21898424E+03 -0.18718423E-03 0.52708685E-02 4 -0.21898436E+03 -0.11146432E-03 0.13286037E-02 5 -0.21898436E+03 -0.64422850E-05 0.44511620E-03 6 -0.21898436E+03 -0.49881220E-06 0.22983271E-03 7 -0.21898436E+03 -0.65413133E-08 0.42705549E-04 8 -0.21898436E+03 -0.87441094E-08 0.13944908E-04 9 -0.21898436E+03 -0.56812155E-09 0.47288751E-05 Total Energy: -216.3624651426 H -5887.5222 eV Extrapolated to 0K: -216.3624651426 H -5887.5222 eV Total Mermin free energy: -216.3624651426 H -5887.5222 eV Force related energy: -216.3624651426 H -5887.5222 eV Volume: 0.301309E+05 au^3 0.446494E+04 A^3 Pressure: 0.157327E-04 au 0.462873E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1636247E+02 H energy change -6.0638377E-02 H gradient norm 1.1949707E-01 H/a0 max. gradient 3.3872946E-02 H/a0 step length 2.4197402E-01 a0 max. step 7.6298673E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 4 iSCC Total electronic Diff electronic SCC error 1 -0.21898436E+03 0.00000000E+00 0.10361287E-01 2 -0.21894760E+03 0.36762024E-01 0.66079010E-02 3 -0.21894762E+03 -0.22677820E-04 0.92047169E-03 4 -0.21894764E+03 -0.14304205E-04 0.27754855E-03 5 -0.21894764E+03 -0.26200573E-06 0.80193738E-04 6 -0.21894764E+03 -0.29576512E-07 0.37480312E-04 7 -0.21894764E+03 -0.12556995E-08 0.88479014E-05 Total Energy: -216.3702526034 H -5887.7341 eV Extrapolated to 0K: -216.3702526034 H -5887.7341 eV Total Mermin free energy: -216.3702526034 H -5887.7341 eV Force related energy: -216.3702526034 H -5887.7341 eV Volume: 0.301359E+05 au^3 0.446568E+04 A^3 Pressure: 0.125220E-04 au 0.368410E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1637025E+02 H energy change -7.7874608E-03 H gradient norm 9.2294493E-02 H/a0 max. gradient 3.3201559E-02 H/a0 step length 1.0700689E-01 a0 max. step 3.4681769E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 5 iSCC Total electronic Diff electronic SCC error 1 -0.21894764E+03 0.00000000E+00 0.32169295E-01 2 -0.21895190E+03 -0.42612886E-02 0.19738116E-01 3 -0.21895204E+03 -0.13877705E-03 0.44812014E-02 4 -0.21895210E+03 -0.64553758E-04 0.75924363E-03 5 -0.21895211E+03 -0.30510148E-05 0.24300194E-03 6 -0.21895211E+03 -0.17402044E-06 0.12817627E-03 7 -0.21895211E+03 -0.62298398E-08 0.38113785E-04 8 -0.21895211E+03 -0.47192827E-08 0.60016332E-05 Total Energy: -216.3723365964 H -5887.7908 eV Extrapolated to 0K: -216.3723365964 H -5887.7908 eV Total Mermin free energy: -216.3723365964 H -5887.7908 eV Force related energy: -216.3723365964 H -5887.7908 eV Volume: 0.301010E+05 au^3 0.446052E+04 A^3 Pressure: 0.132715E-04 au 0.390461E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1637234E+02 H energy change -2.0839929E-03 H gradient norm 2.3888207E-01 H/a0 max. gradient 1.1450876E-01 H/a0 step length 2.4678503E-01 a0 max. step 8.2675943E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 6 iSCC Total electronic Diff electronic SCC error 1 -0.21895211E+03 0.00000000E+00 0.24857463E-01 2 -0.21891262E+03 0.39483036E-01 0.16066315E-01 3 -0.21891266E+03 -0.32374664E-04 0.32897140E-02 4 -0.21891267E+03 -0.16008547E-04 0.57449956E-03 5 -0.21891267E+03 -0.15604051E-05 0.15011419E-03 6 -0.21891267E+03 -0.81180104E-07 0.58841011E-04 7 -0.21891267E+03 -0.20846187E-08 0.21202018E-04 8 -0.21891267E+03 -0.14738930E-08 0.69541977E-05 Total Energy: -216.3815763347 H -5888.0423 eV Extrapolated to 0K: -216.3815763347 H -5888.0423 eV Total Mermin free energy: -216.3815763347 H -5888.0423 eV Force related energy: -216.3815763347 H -5888.0423 eV Volume: 0.301552E+05 au^3 0.446853E+04 A^3 Pressure: 0.718218E-05 au 0.211307E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638158E+02 H energy change -9.2397383E-03 H gradient norm 7.6331753E-02 H/a0 max. gradient 2.1733311E-02 H/a0 step length 1.3979573E-01 a0 max. step 3.5575139E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 7 iSCC Total electronic Diff electronic SCC error 1 -0.21891267E+03 0.00000000E+00 0.81552152E-02 2 -0.21893468E+03 -0.22006254E-01 0.55217164E-02 3 -0.21893469E+03 -0.62612891E-05 0.10958269E-02 4 -0.21893469E+03 -0.30878210E-05 0.26681115E-03 5 -0.21893469E+03 -0.31738855E-06 0.65916026E-04 6 -0.21893469E+03 -0.16636278E-07 0.36140047E-04 7 -0.21893469E+03 -0.61149308E-09 0.69792050E-05 Total Energy: -216.3836701452 H -5888.0992 eV Extrapolated to 0K: -216.3836701452 H -5888.0992 eV Total Mermin free energy: -216.3836701452 H -5888.0992 eV Force related energy: -216.3836701452 H -5888.0992 eV Volume: 0.301516E+05 au^3 0.446801E+04 A^3 Pressure: 0.838036E-05 au 0.246559E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638367E+02 H energy change -2.0938105E-03 H gradient norm 5.9002172E-02 H/a0 max. gradient 2.0726500E-02 H/a0 step length 5.4276955E-02 a0 max. step 1.2676125E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 8 iSCC Total electronic Diff electronic SCC error 1 -0.21893469E+03 0.00000000E+00 0.12451826E-01 2 -0.21897296E+03 -0.38269655E-01 0.78357381E-02 3 -0.21897298E+03 -0.16085171E-04 0.15927420E-02 4 -0.21897298E+03 -0.86029105E-05 0.47412490E-03 5 -0.21897298E+03 -0.96096412E-06 0.96705927E-04 6 -0.21897298E+03 -0.66393341E-07 0.58172654E-04 7 -0.21897298E+03 -0.23669031E-08 0.10255066E-04 8 -0.21897298E+03 -0.12109638E-08 0.33127574E-05 Total Energy: -216.3836361599 H -5888.0983 eV Extrapolated to 0K: -216.3836361599 H -5888.0983 eV Total Mermin free energy: -216.3836361599 H -5888.0983 eV Force related energy: -216.3836361599 H -5888.0983 eV Volume: 0.301422E+05 au^3 0.446662E+04 A^3 Pressure: 0.105010E-04 au 0.308950E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638364E+02 H energy change 3.3985302E-05 H gradient norm 1.2338935E-01 H/a0 max. gradient 5.2512699E-02 H/a0 step length 1.4194724E-01 a0 max. step 3.0246939E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 9 iSCC Total electronic Diff electronic SCC error 1 -0.21897298E+03 0.00000000E+00 0.95702533E-02 2 -0.21895906E+03 0.13926335E-01 0.60889183E-02 3 -0.21895907E+03 -0.10634650E-04 0.14097388E-02 4 -0.21895907E+03 -0.53080753E-05 0.33623376E-03 5 -0.21895907E+03 -0.43527629E-06 0.64566802E-04 6 -0.21895907E+03 -0.24071966E-07 0.47374695E-04 7 -0.21895907E+03 -0.72250828E-09 0.10612269E-04 8 -0.21895907E+03 -0.40367354E-09 0.34984874E-05 Total Energy: -216.3864124678 H -5888.1739 eV Extrapolated to 0K: -216.3864124678 H -5888.1739 eV Total Mermin free energy: -216.3864124678 H -5888.1739 eV Force related energy: -216.3864124678 H -5888.1739 eV Volume: 0.301398E+05 au^3 0.446627E+04 A^3 Pressure: 0.938672E-05 au 0.276167E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638641E+02 H energy change -2.7763079E-03 H gradient norm 3.1542525E-02 H/a0 max. gradient 7.5858587E-03 H/a0 step length 6.4710833E-02 a0 max. step 1.7790306E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 10 iSCC Total electronic Diff electronic SCC error 1 -0.21895907E+03 0.00000000E+00 0.23077082E-02 2 -0.21895398E+03 0.50952596E-02 0.13076924E-02 3 -0.21895398E+03 -0.16022725E-05 0.36017048E-03 4 -0.21895398E+03 -0.67883019E-06 0.11257345E-03 5 -0.21895398E+03 -0.31538974E-07 0.17904115E-04 6 -0.21895398E+03 -0.26545592E-08 0.69056470E-05 Total Energy: -216.3870543689 H -5888.1913 eV Extrapolated to 0K: -216.3870543689 H -5888.1913 eV Total Mermin free energy: -216.3870543689 H -5888.1913 eV Force related energy: -216.3870543689 H -5888.1913 eV Volume: 0.301408E+05 au^3 0.446640E+04 A^3 Pressure: 0.885572E-05 au 0.260544E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638705E+02 H energy change -6.4190110E-04 H gradient norm 2.2281295E-02 H/a0 max. gradient 5.2967111E-03 H/a0 step length 3.5982419E-02 a0 max. step 7.7195420E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 11 iSCC Total electronic Diff electronic SCC error 1 -0.21895398E+03 0.00000000E+00 0.38792216E-02 2 -0.21894495E+03 0.90338397E-02 0.25820290E-02 3 -0.21894495E+03 -0.50830246E-05 0.56552746E-03 4 -0.21894496E+03 -0.25221533E-05 0.18267773E-03 5 -0.21894496E+03 -0.74605055E-07 0.33098709E-04 6 -0.21894496E+03 -0.76131528E-08 0.18248122E-04 7 -0.21894496E+03 -0.28381919E-09 0.37832086E-05 Total Energy: -216.3880927745 H -5888.2196 eV Extrapolated to 0K: -216.3880927745 H -5888.2196 eV Total Mermin free energy: -216.3880927745 H -5888.2196 eV Force related energy: -216.3880927745 H -5888.2196 eV Volume: 0.301441E+05 au^3 0.446690E+04 A^3 Pressure: 0.758703E-05 au 0.223218E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638809E+02 H energy change -1.0384056E-03 H gradient norm 2.3431016E-02 H/a0 max. gradient 9.6868925E-03 H/a0 step length 1.1051931E-01 a0 max. step 2.5935939E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 12 iSCC Total electronic Diff electronic SCC error 1 -0.21894496E+03 0.00000000E+00 0.33149599E-02 2 -0.21894071E+03 0.42498773E-02 0.20896192E-02 3 -0.21894071E+03 -0.11645665E-05 0.28076528E-03 4 -0.21894071E+03 -0.66820888E-06 0.65636789E-04 5 -0.21894071E+03 -0.16586910E-07 0.15521217E-04 6 -0.21894071E+03 -0.15004389E-08 0.66482928E-05 Total Energy: -216.3884894256 H -5888.2304 eV Extrapolated to 0K: -216.3884894256 H -5888.2304 eV Total Mermin free energy: -216.3884894256 H -5888.2304 eV Force related energy: -216.3884894256 H -5888.2304 eV Volume: 0.301510E+05 au^3 0.446792E+04 A^3 Pressure: 0.677121E-05 au 0.199216E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638849E+02 H energy change -3.9665105E-04 H gradient norm 1.8157654E-02 H/a0 max. gradient 5.7752215E-03 H/a0 step length 6.2444220E-02 a0 max. step 1.5705492E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 13 iSCC Total electronic Diff electronic SCC error 1 -0.21894071E+03 0.00000000E+00 0.48074965E-02 2 -0.21893741E+03 0.32988325E-02 0.30723279E-02 3 -0.21893741E+03 -0.15227619E-05 0.27342946E-03 4 -0.21893741E+03 -0.95802051E-06 0.90195065E-04 5 -0.21893741E+03 -0.22818455E-07 0.21067359E-04 6 -0.21893741E+03 -0.18896742E-08 0.99141296E-05 Total Energy: -216.3888688951 H -5888.2407 eV Extrapolated to 0K: -216.3888688951 H -5888.2407 eV Total Mermin free energy: -216.3888688951 H -5888.2407 eV Force related energy: -216.3888688951 H -5888.2407 eV Volume: 0.301620E+05 au^3 0.446954E+04 A^3 Pressure: 0.597613E-05 au 0.175824E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638887E+02 H energy change -3.7946949E-04 H gradient norm 1.3898980E-02 H/a0 max. gradient 3.0541470E-03 H/a0 step length 6.8454518E-02 a0 max. step 1.8775195E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 14 iSCC Total electronic Diff electronic SCC error 1 -0.21893741E+03 0.00000000E+00 0.45177082E-02 2 -0.21893608E+03 0.13296057E-02 0.29223211E-02 3 -0.21893608E+03 -0.12409635E-05 0.27786537E-03 4 -0.21893608E+03 -0.77976728E-06 0.59385723E-04 5 -0.21893608E+03 -0.21860217E-07 0.16695687E-04 6 -0.21893608E+03 -0.13806414E-08 0.79779951E-05 Total Energy: -216.3891753558 H -5888.2491 eV Extrapolated to 0K: -216.3891753558 H -5888.2491 eV Total Mermin free energy: -216.3891753558 H -5888.2491 eV Force related energy: -216.3891753558 H -5888.2491 eV Volume: 0.301742E+05 au^3 0.447136E+04 A^3 Pressure: 0.550205E-05 au 0.161876E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638918E+02 H energy change -3.0646079E-04 H gradient norm 1.4667419E-02 H/a0 max. gradient 3.7809112E-03 H/a0 step length 5.8971484E-02 a0 max. step 1.6682264E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 15 iSCC Total electronic Diff electronic SCC error 1 -0.21893608E+03 0.00000000E+00 0.40628197E-02 2 -0.21893669E+03 -0.60602586E-03 0.26660538E-02 3 -0.21893669E+03 -0.87085147E-06 0.27130091E-03 4 -0.21893669E+03 -0.56281769E-06 0.97729424E-04 5 -0.21893669E+03 -0.19458213E-07 0.15873348E-04 6 -0.21893669E+03 -0.13772308E-08 0.81981312E-05 Total Energy: -216.3894783026 H -5888.2573 eV Extrapolated to 0K: -216.3894783026 H -5888.2573 eV Total Mermin free energy: -216.3894783026 H -5888.2573 eV Force related energy: -216.3894783026 H -5888.2573 eV Volume: 0.301884E+05 au^3 0.447346E+04 A^3 Pressure: 0.534452E-05 au 0.157241E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638948E+02 H energy change -3.0294675E-04 H gradient norm 1.5010204E-02 H/a0 max. gradient 4.3635767E-03 H/a0 step length 6.3919172E-02 a0 max. step 1.8120772E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 16 iSCC Total electronic Diff electronic SCC error 1 -0.21893669E+03 0.00000000E+00 0.20747179E-02 2 -0.21893852E+03 -0.18326486E-02 0.14011289E-02 3 -0.21893852E+03 -0.32949279E-06 0.25899255E-03 4 -0.21893852E+03 -0.21067657E-06 0.72101068E-04 5 -0.21893852E+03 -0.11848073E-07 0.14633334E-04 6 -0.21893852E+03 -0.99981889E-09 0.76100676E-05 Total Energy: -216.3897440592 H -5888.2645 eV Extrapolated to 0K: -216.3897440592 H -5888.2645 eV Total Mermin free energy: -216.3897440592 H -5888.2645 eV Force related energy: -216.3897440592 H -5888.2645 eV Volume: 0.302018E+05 au^3 0.447545E+04 A^3 Pressure: 0.546374E-05 au 0.160749E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1638974E+02 H energy change -2.6575661E-04 H gradient norm 1.3475904E-02 H/a0 max. gradient 2.3396454E-03 H/a0 step length 6.1061410E-02 a0 max. step 1.6900435E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 17 iSCC Total electronic Diff electronic SCC error 1 -0.21893852E+03 0.00000000E+00 0.17299391E-02 2 -0.21894023E+03 -0.17049180E-02 0.10680038E-02 3 -0.21894023E+03 -0.39407396E-06 0.25229305E-03 4 -0.21894023E+03 -0.20221907E-06 0.74668584E-04 5 -0.21894023E+03 -0.13756164E-07 0.17320928E-04 6 -0.21894023E+03 -0.16155752E-08 0.87597064E-05 Total Energy: -216.3900157885 H -5888.2719 eV Extrapolated to 0K: -216.3900157885 H -5888.2719 eV Total Mermin free energy: -216.3900157885 H -5888.2719 eV Force related energy: -216.3900157885 H -5888.2719 eV Volume: 0.302164E+05 au^3 0.447761E+04 A^3 Pressure: 0.564686E-05 au 0.166136E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1639002E+02 H energy change -2.7172928E-04 H gradient norm 1.2780385E-02 H/a0 max. gradient 2.7457505E-03 H/a0 step length 6.7017616E-02 a0 max. step 1.8237421E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 18 iSCC Total electronic Diff electronic SCC error 1 -0.21894023E+03 0.00000000E+00 0.22937261E-02 2 -0.21894028E+03 -0.46887327E-04 0.14375066E-02 3 -0.21894028E+03 -0.89311550E-06 0.20527213E-03 4 -0.21894028E+03 -0.43430776E-06 0.80227330E-04 5 -0.21894028E+03 -0.19382355E-07 0.15124608E-04 6 -0.21894028E+03 -0.15076580E-08 0.85526361E-05 Total Energy: -216.3903097188 H -5888.2799 eV Extrapolated to 0K: -216.3903097188 H -5888.2799 eV Total Mermin free energy: -216.3903097188 H -5888.2799 eV Force related energy: -216.3903097188 H -5888.2799 eV Volume: 0.302344E+05 au^3 0.448027E+04 A^3 Pressure: 0.564974E-05 au 0.166221E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1639031E+02 H energy change -2.9393029E-04 H gradient norm 1.4023468E-02 H/a0 max. gradient 3.7764746E-03 H/a0 step length 7.9092319E-02 a0 max. step 2.0854775E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 19 iSCC Total electronic Diff electronic SCC error 1 -0.21894028E+03 0.00000000E+00 0.39627829E-02 2 -0.21893749E+03 0.27848135E-02 0.24961325E-02 3 -0.21893749E+03 -0.12783625E-05 0.22918014E-03 4 -0.21893750E+03 -0.65194095E-06 0.89296598E-04 5 -0.21893750E+03 -0.20253680E-07 0.16012252E-04 6 -0.21893750E+03 -0.13463364E-08 0.58497974E-05 Total Energy: -216.3905979549 H -5888.2878 eV Extrapolated to 0K: -216.3905979549 H -5888.2878 eV Total Mermin free energy: -216.3905979549 H -5888.2878 eV Force related energy: -216.3905979549 H -5888.2878 eV Volume: 0.302562E+05 au^3 0.448351E+04 A^3 Pressure: 0.528157E-05 au 0.155389E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1639060E+02 H energy change -2.8823611E-04 H gradient norm 1.3812928E-02 H/a0 max. gradient 4.5470802E-03 H/a0 step length 8.7776113E-02 a0 max. step 2.2093447E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 20 iSCC Total electronic Diff electronic SCC error 1 -0.21893750E+03 0.00000000E+00 0.38299539E-02 2 -0.21893295E+03 0.45472463E-02 0.24308995E-02 3 -0.21893295E+03 -0.93639204E-06 0.18575847E-03 4 -0.21893295E+03 -0.49663976E-06 0.61130251E-04 5 -0.21893295E+03 -0.12632825E-07 0.19496022E-04 6 -0.21893295E+03 -0.11202417E-08 0.66628796E-05 Total Energy: -216.3908099551 H -5888.2935 eV Extrapolated to 0K: -216.3908099551 H -5888.2935 eV Total Mermin free energy: -216.3908099551 H -5888.2935 eV Force related energy: -216.3908099551 H -5888.2935 eV Volume: 0.302770E+05 au^3 0.448659E+04 A^3 Pressure: 0.464511E-05 au 0.136664E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1639081E+02 H energy change -2.1200018E-04 H gradient norm 1.0584413E-02 H/a0 max. gradient 2.9582804E-03 H/a0 step length 7.3113166E-02 a0 max. step 1.6718551E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 21 iSCC Total electronic Diff electronic SCC error 1 -0.21893295E+03 0.00000000E+00 0.23055641E-02 2 -0.21892923E+03 0.37157305E-02 0.14592016E-02 3 -0.21892923E+03 -0.41083163E-06 0.16098601E-03 4 -0.21892923E+03 -0.22742555E-06 0.73412804E-04 5 -0.21892923E+03 -0.59443437E-08 0.19034891E-04 6 -0.21892923E+03 -0.61504579E-09 0.48283389E-05 Total Energy: -216.3909437610 H -5888.2972 eV Extrapolated to 0K: -216.3909437610 H -5888.2972 eV Total Mermin free energy: -216.3909437610 H -5888.2972 eV Force related energy: -216.3909437610 H -5888.2972 eV Volume: 0.302931E+05 au^3 0.448898E+04 A^3 Pressure: 0.407910E-05 au 0.120011E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1639094E+02 H energy change -1.3380594E-04 H gradient norm 8.0372936E-03 H/a0 max. gradient 1.4917656E-03 H/a0 step length 4.7794163E-02 a0 max. step 1.1902386E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 22 iSCC Total electronic Diff electronic SCC error 1 -0.21892923E+03 0.00000000E+00 0.11483147E-02 2 -0.21892703E+03 0.22009299E-02 0.77863961E-03 3 -0.21892703E+03 -0.22098220E-06 0.16494228E-03 4 -0.21892703E+03 -0.11865029E-06 0.56853928E-04 5 -0.21892703E+03 -0.43925183E-08 0.18867731E-04 6 -0.21892703E+03 -0.61444894E-09 0.25645681E-05 Total Energy: -216.3910492579 H -5888.3000 eV Extrapolated to 0K: -216.3910492579 H -5888.3000 eV Total Mermin free energy: -216.3910492579 H -5888.3000 eV Force related energy: -216.3910492579 H -5888.3000 eV Volume: 0.303075E+05 au^3 0.449111E+04 A^3 Pressure: 0.369073E-05 au 0.108585E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1639105E+02 H energy change -1.0549688E-04 H gradient norm 8.1803259E-03 H/a0 max. gradient 1.5656450E-03 H/a0 step length 3.7260487E-02 a0 max. step 9.9189485E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 23 iSCC Total electronic Diff electronic SCC error 1 -0.21892703E+03 0.00000000E+00 0.83419473E-03 2 -0.21892617E+03 0.86434151E-03 0.57705464E-03 3 -0.21892617E+03 -0.14406206E-06 0.17491290E-03 4 -0.21892617E+03 -0.79338918E-07 0.39873572E-04 5 -0.21892617E+03 -0.45440061E-08 0.13095340E-04 6 -0.21892617E+03 -0.66310690E-09 0.37513476E-05 Total Energy: -216.3911577396 H -5888.3030 eV Extrapolated to 0K: -216.3911577396 H -5888.3030 eV Total Mermin free energy: -216.3911577396 H -5888.3030 eV Force related energy: -216.3911577396 H -5888.3030 eV Volume: 0.303244E+05 au^3 0.449361E+04 A^3 Pressure: 0.346112E-05 au 0.101830E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1639116E+02 H energy change -1.0848171E-04 H gradient norm 8.9641158E-03 H/a0 max. gradient 2.3684167E-03 H/a0 step length 4.1897132E-02 a0 max. step 9.9046378E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 24 iSCC Total electronic Diff electronic SCC error 1 -0.21892617E+03 0.00000000E+00 0.10457920E-02 2 -0.21892676E+03 -0.58777688E-03 0.75918532E-03 3 -0.21892676E+03 -0.11408960E-06 0.16827442E-03 4 -0.21892676E+03 -0.67621301E-07 0.33947047E-04 5 -0.21892676E+03 -0.65170411E-08 0.11899868E-04 6 -0.21892676E+03 -0.62431127E-09 0.48213346E-05 Total Energy: -216.3912655638 H -5888.3059 eV Extrapolated to 0K: -216.3912655638 H -5888.3059 eV Total Mermin free energy: -216.3912655638 H -5888.3059 eV Force related energy: -216.3912655638 H -5888.3059 eV Volume: 0.303435E+05 au^3 0.449644E+04 A^3 Pressure: 0.341240E-05 au 0.100396E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1639127E+02 H energy change -1.0782420E-04 H gradient norm 8.4483690E-03 H/a0 max. gradient 1.8440926E-03 H/a0 step length 4.8391822E-02 a0 max. step 9.7385061E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 25 iSCC Total electronic Diff electronic SCC error 1 -0.21892676E+03 0.00000000E+00 0.10068323E-02 2 -0.21892807E+03 -0.13148658E-02 0.76793628E-03 3 -0.21892807E+03 -0.13179366E-06 0.17734537E-03 4 -0.21892807E+03 -0.82595903E-07 0.40366673E-04 5 -0.21892807E+03 -0.57211764E-08 0.12476093E-04 6 -0.21892807E+03 -0.65625727E-09 0.57531026E-05 Total Energy: -216.3913622063 H -5888.3086 eV Extrapolated to 0K: -216.3913622063 H -5888.3086 eV Total Mermin free energy: -216.3913622063 H -5888.3086 eV Force related energy: -216.3913622063 H -5888.3086 eV Volume: 0.303623E+05 au^3 0.449923E+04 A^3 Pressure: 0.346555E-05 au 0.101960E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1639136E+02 H energy change -9.6642461E-05 H gradient norm 7.2967414E-03 H/a0 max. gradient 1.3514905E-03 H/a0 step length 4.9398556E-02 a0 max. step 9.9033216E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 26 iSCC Total electronic Diff electronic SCC error 1 -0.21892807E+03 0.00000000E+00 0.10771302E-02 2 -0.21892911E+03 -0.10329511E-02 0.73397467E-03 3 -0.21892911E+03 -0.18151050E-06 0.18660406E-03 4 -0.21892911E+03 -0.10328941E-06 0.42082366E-04 5 -0.21892911E+03 -0.50891913E-08 0.12125503E-04 6 -0.21892911E+03 -0.76630613E-09 0.53338563E-05 Total Energy: -216.3914505199 H -5888.3110 eV Extrapolated to 0K: -216.3914505199 H -5888.3110 eV Total Mermin free energy: -216.3914505199 H -5888.3110 eV Force related energy: -216.3914505199 H -5888.3110 eV Volume: 0.303801E+05 au^3 0.450186E+04 A^3 Pressure: 0.347436E-05 au 0.102219E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1639145E+02 H energy change -8.8313654E-05 H gradient norm 7.2743544E-03 H/a0 max. gradient 1.3357546E-03 H/a0 step length 4.8238196E-02 a0 max. step 8.7991126E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 27 iSCC Total electronic Diff electronic SCC error 1 -0.21892911E+03 0.00000000E+00 0.15008926E-02 2 -0.21892897E+03 0.13266805E-03 0.98373786E-03 3 -0.21892897E+03 -0.21868439E-06 0.18551408E-03 4 -0.21892897E+03 -0.12213059E-06 0.39256802E-04 5 -0.21892897E+03 -0.35760763E-08 0.11246498E-04 6 -0.21892897E+03 -0.64676442E-09 0.47550320E-05 Total Energy: -216.3915386185 H -5888.3134 eV Extrapolated to 0K: -216.3915386185 H -5888.3134 eV Total Mermin free energy: -216.3915386185 H -5888.3134 eV Force related energy: -216.3915386185 H -5888.3134 eV Volume: 0.303984E+05 au^3 0.450458E+04 A^3 Pressure: 0.330761E-05 au 0.973132E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639154E+02 H energy change -8.8098578E-05 H gradient norm 7.7873105E-03 H/a0 max. gradient 2.2510103E-03 H/a0 step length 5.0280427E-02 a0 max. step 7.4415527E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 28 iSCC Total electronic Diff electronic SCC error 1 -0.21892897E+03 0.00000000E+00 0.17094469E-02 2 -0.21892735E+03 0.16240211E-02 0.10962219E-02 3 -0.21892735E+03 -0.23610230E-06 0.16552860E-03 4 -0.21892735E+03 -0.13724443E-06 0.31761993E-04 5 -0.21892735E+03 -0.31346588E-08 0.85397461E-05 Total Energy: -216.3916201260 H -5888.3156 eV Extrapolated to 0K: -216.3916201260 H -5888.3156 eV Total Mermin free energy: -216.3916201260 H -5888.3156 eV Force related energy: -216.3916201260 H -5888.3156 eV Volume: 0.304167E+05 au^3 0.450729E+04 A^3 Pressure: 0.292863E-05 au 0.861632E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639162E+02 H energy change -8.1507484E-05 H gradient norm 7.1603958E-03 H/a0 max. gradient 2.0650096E-03 H/a0 step length 4.9087303E-02 a0 max. step 7.4749540E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 29 iSCC Total electronic Diff electronic SCC error 1 -0.21892735E+03 0.00000000E+00 0.13727024E-02 2 -0.21892491E+03 0.24377324E-02 0.87159240E-03 3 -0.21892491E+03 -0.18412771E-06 0.15028149E-03 4 -0.21892491E+03 -0.10953065E-06 0.40993152E-04 5 -0.21892491E+03 -0.37566110E-08 0.91148154E-05 Total Energy: -216.3916839438 H -5888.3173 eV Extrapolated to 0K: -216.3916839438 H -5888.3173 eV Total Mermin free energy: -216.3916839438 H -5888.3173 eV Force related energy: -216.3916839438 H -5888.3173 eV Volume: 0.304322E+05 au^3 0.450959E+04 A^3 Pressure: 0.246405E-05 au 0.724947E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639168E+02 H energy change -6.3817802E-05 H gradient norm 5.7591989E-03 H/a0 max. gradient 1.3431495E-03 H/a0 step length 3.9847202E-02 a0 max. step 6.9426066E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 30 iSCC Total electronic Diff electronic SCC error 1 -0.21892491E+03 0.00000000E+00 0.82786064E-03 2 -0.21892269E+03 0.22245186E-02 0.54149684E-03 3 -0.21892269E+03 -0.12444053E-06 0.13479411E-03 4 -0.21892269E+03 -0.65550410E-07 0.41953330E-04 5 -0.21892269E+03 -0.44357193E-08 0.81887866E-05 Total Energy: -216.3917347840 H -5888.3187 eV Extrapolated to 0K: -216.3917347840 H -5888.3187 eV Total Mermin free energy: -216.3917347840 H -5888.3187 eV Force related energy: -216.3917347840 H -5888.3187 eV Volume: 0.304453E+05 au^3 0.451153E+04 A^3 Pressure: 0.206009E-05 au 0.606100E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639173E+02 H energy change -5.0840256E-05 H gradient norm 5.4007381E-03 H/a0 max. gradient 1.0135867E-03 H/a0 step length 3.1637360E-02 a0 max. step 6.1116799E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 31 iSCC Total electronic Diff electronic SCC error 1 -0.21892269E+03 0.00000000E+00 0.80928219E-03 2 -0.21892089E+03 0.17982788E-02 0.53249700E-03 3 -0.21892089E+03 -0.92218954E-07 0.14969473E-03 4 -0.21892089E+03 -0.40788279E-07 0.36027907E-04 5 -0.21892089E+03 -0.40559485E-08 0.89130061E-05 Total Energy: -216.3917865126 H -5888.3201 eV Extrapolated to 0K: -216.3917865126 H -5888.3201 eV Total Mermin free energy: -216.3917865126 H -5888.3201 eV Force related energy: -216.3917865126 H -5888.3201 eV Volume: 0.304598E+05 au^3 0.451368E+04 A^3 Pressure: 0.172379E-05 au 0.507157E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639179E+02 H energy change -5.1728612E-05 H gradient norm 6.0954462E-03 H/a0 max. gradient 1.2112657E-03 H/a0 step length 3.3698628E-02 a0 max. step 6.6386924E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 32 iSCC Total electronic Diff electronic SCC error 1 -0.21892089E+03 0.00000000E+00 0.71161898E-03 2 -0.21891967E+03 0.12217349E-02 0.53614331E-03 3 -0.21891967E+03 -0.11621904E-06 0.16442510E-03 4 -0.21891967E+03 -0.53076263E-07 0.40177440E-04 5 -0.21891967E+03 -0.44516071E-08 0.73809224E-05 Total Energy: -216.3918443173 H -5888.3217 eV Extrapolated to 0K: -216.3918443173 H -5888.3217 eV Total Mermin free energy: -216.3918443173 H -5888.3217 eV Force related energy: -216.3918443173 H -5888.3217 eV Volume: 0.304782E+05 au^3 0.451641E+04 A^3 Pressure: 0.146225E-05 au 0.430209E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639184E+02 H energy change -5.7804671E-05 H gradient norm 6.4336126E-03 H/a0 max. gradient 1.4201498E-03 H/a0 step length 4.2392187E-02 a0 max. step 8.0781327E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 33 iSCC Total electronic Diff electronic SCC error 1 -0.21891967E+03 0.00000000E+00 0.87009991E-03 2 -0.21891917E+03 0.50132595E-03 0.49539479E-03 3 -0.21891917E+03 -0.16896465E-06 0.17797022E-03 4 -0.21891917E+03 -0.99476580E-07 0.44448464E-04 5 -0.21891917E+03 -0.43133070E-08 0.99753299E-05 Total Energy: -216.3918992482 H -5888.3232 eV Extrapolated to 0K: -216.3918992482 H -5888.3232 eV Total Mermin free energy: -216.3918992482 H -5888.3232 eV Force related energy: -216.3918992482 H -5888.3232 eV Volume: 0.304982E+05 au^3 0.451937E+04 A^3 Pressure: 0.130998E-05 au 0.385409E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639190E+02 H energy change -5.4930879E-05 H gradient norm 5.6099526E-03 H/a0 max. gradient 1.1178527E-03 H/a0 step length 4.6448251E-02 a0 max. step 8.3363927E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 34 iSCC Total electronic Diff electronic SCC error 1 -0.21891917E+03 0.00000000E+00 0.10783335E-02 2 -0.21891904E+03 0.12876363E-03 0.63395404E-03 3 -0.21891904E+03 -0.17454929E-06 0.16114122E-03 4 -0.21891904E+03 -0.11242187E-06 0.30325975E-04 5 -0.21891904E+03 -0.30728700E-08 0.82763249E-05 Total Energy: -216.3919426258 H -5888.3244 eV Extrapolated to 0K: -216.3919426258 H -5888.3244 eV Total Mermin free energy: -216.3919426258 H -5888.3244 eV Force related energy: -216.3919426258 H -5888.3244 eV Volume: 0.305148E+05 au^3 0.452182E+04 A^3 Pressure: 0.123515E-05 au 0.363394E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639194E+02 H energy change -4.3377643E-05 H gradient norm 4.6807948E-03 H/a0 max. gradient 1.0888811E-03 H/a0 step length 3.9718667E-02 a0 max. step 6.6322060E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 35 iSCC Total electronic Diff electronic SCC error 1 -0.21891904E+03 0.00000000E+00 0.99502958E-03 2 -0.21891864E+03 0.39750302E-03 0.59900289E-03 3 -0.21891864E+03 -0.11642700E-06 0.10988184E-03 4 -0.21891864E+03 -0.76204685E-07 0.25315654E-04 5 -0.21891864E+03 -0.17445814E-08 0.61890383E-05 Total Energy: -216.3919780927 H -5888.3253 eV Extrapolated to 0K: -216.3919780927 H -5888.3253 eV Total Mermin free energy: -216.3919780927 H -5888.3253 eV Force related energy: -216.3919780927 H -5888.3253 eV Volume: 0.305273E+05 au^3 0.452368E+04 A^3 Pressure: 0.114435E-05 au 0.336679E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639198E+02 H energy change -3.5466868E-05 H gradient norm 4.6269807E-03 H/a0 max. gradient 9.6451601E-04 H/a0 step length 3.1950006E-02 a0 max. step 5.3627653E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 36 iSCC Total electronic Diff electronic SCC error 1 -0.21891864E+03 0.00000000E+00 0.80731060E-03 2 -0.21891754E+03 0.10978115E-02 0.49531372E-03 3 -0.21891754E+03 -0.66750118E-07 0.74912959E-04 4 -0.21891754E+03 -0.42179551E-07 0.20732622E-04 5 -0.21891754E+03 -0.94237862E-09 0.64180521E-05 Total Energy: -216.3920113123 H -5888.3262 eV Extrapolated to 0K: -216.3920113123 H -5888.3262 eV Total Mermin free energy: -216.3920113123 H -5888.3262 eV Force related energy: -216.3920113123 H -5888.3262 eV Volume: 0.305381E+05 au^3 0.452528E+04 A^3 Pressure: 0.964614E-06 au 0.283799E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639201E+02 H energy change -3.3219576E-05 H gradient norm 4.6680255E-03 H/a0 max. gradient 9.8208936E-04 H/a0 step length 2.9718928E-02 a0 max. step 6.1656998E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 37 iSCC Total electronic Diff electronic SCC error 1 -0.21891754E+03 0.00000000E+00 0.49432312E-03 2 -0.21891585E+03 0.16988377E-02 0.33872545E-03 3 -0.21891585E+03 -0.46965226E-07 0.79913900E-04 4 -0.21891585E+03 -0.27116982E-07 0.36640764E-04 5 -0.21891585E+03 -0.67950623E-09 0.94336246E-05 Total Energy: -216.3920403166 H -5888.3270 eV Extrapolated to 0K: -216.3920403166 H -5888.3270 eV Total Mermin free energy: -216.3920403166 H -5888.3270 eV Force related energy: -216.3920403166 H -5888.3270 eV Volume: 0.305474E+05 au^3 0.452665E+04 A^3 Pressure: 0.704875E-06 au 0.207381E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639204E+02 H energy change -2.9004297E-05 H gradient norm 4.0109364E-03 H/a0 max. gradient 9.2244308E-04 H/a0 step length 2.7539661E-02 a0 max. step 6.5820294E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 38 iSCC Total electronic Diff electronic SCC error 1 -0.21891585E+03 0.00000000E+00 0.44987438E-03 2 -0.21891458E+03 0.12626331E-02 0.29767415E-03 3 -0.21891458E+03 -0.54695391E-07 0.10601401E-03 4 -0.21891458E+03 -0.29359455E-07 0.47011313E-04 5 -0.21891458E+03 -0.13716885E-08 0.82575030E-05 Total Energy: -216.3920615536 H -5888.3276 eV Extrapolated to 0K: -216.3920615536 H -5888.3276 eV Total Mermin free energy: -216.3920615536 H -5888.3276 eV Force related energy: -216.3920615536 H -5888.3276 eV Volume: 0.305515E+05 au^3 0.452727E+04 A^3 Pressure: 0.510496E-06 au 0.150193E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639206E+02 H energy change -2.1237011E-05 H gradient norm 3.1256922E-03 H/a0 max. gradient 7.6992652E-04 H/a0 step length 1.8965531E-02 a0 max. step 5.4425329E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 39 iSCC Total electronic Diff electronic SCC error 1 -0.21891458E+03 0.00000000E+00 0.46448174E-03 2 -0.21891367E+03 0.91177340E-03 0.31367210E-03 3 -0.21891367E+03 -0.47030426E-07 0.92462711E-04 4 -0.21891367E+03 -0.25851364E-07 0.45280169E-04 5 -0.21891367E+03 -0.12816201E-08 0.84416171E-05 Total Energy: -216.3920766935 H -5888.3280 eV Extrapolated to 0K: -216.3920766935 H -5888.3280 eV Total Mermin free energy: -216.3920766935 H -5888.3280 eV Force related energy: -216.3920766935 H -5888.3280 eV Volume: 0.305552E+05 au^3 0.452782E+04 A^3 Pressure: 0.366108E-06 au 0.107713E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1639208E+02 H energy change -1.5139872E-05 H gradient norm 2.8455772E-03 H/a0 max. gradient 5.3891181E-04 H/a0 step length 1.5277923E-02 a0 max. step 4.0627199E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 40 iSCC Total electronic Diff electronic SCC error 1 -0.21891367E+03 0.00000000E+00 0.51826491E-03 2 -0.21891322E+03 0.45231199E-03 0.34020330E-03 3 -0.21891322E+03 -0.35036607E-07 0.75449357E-04 4 -0.21891322E+03 -0.18143794E-07 0.37690115E-04 5 -0.21891322E+03 -0.12393571E-08 0.88741430E-05 Total Energy: -216.3920892670 H -5888.3283 eV Extrapolated to 0K: -216.3920892670 H -5888.3283 eV Total Mermin free energy: -216.3920892670 H -5888.3283 eV Force related energy: -216.3920892670 H -5888.3283 eV Volume: 0.305603E+05 au^3 0.452857E+04 A^3 Pressure: 0.271549E-06 au 0.798926E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639209E+02 H energy change -1.2573551E-05 H gradient norm 2.8108529E-03 H/a0 max. gradient 6.0907854E-04 H/a0 step length 1.6324475E-02 a0 max. step 3.4594332E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 41 iSCC Total electronic Diff electronic SCC error 1 -0.21891322E+03 0.00000000E+00 0.58790471E-03 2 -0.21891317E+03 0.49346466E-04 0.39363352E-03 3 -0.21891317E+03 -0.27627038E-07 0.65411623E-04 4 -0.21891317E+03 -0.13866469E-07 0.24820973E-04 5 -0.21891317E+03 -0.13509975E-08 0.82484918E-05 Total Energy: -216.3921003577 H -5888.3286 eV Extrapolated to 0K: -216.3921003577 H -5888.3286 eV Total Mermin free energy: -216.3921003577 H -5888.3286 eV Force related energy: -216.3921003577 H -5888.3286 eV Volume: 0.305667E+05 au^3 0.452952E+04 A^3 Pressure: 0.217372E-06 au 0.639529E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639210E+02 H energy change -1.1090741E-05 H gradient norm 2.4902266E-03 H/a0 max. gradient 5.2336255E-04 H/a0 step length 1.8986649E-02 a0 max. step 3.4004518E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 42 iSCC Total electronic Diff electronic SCC error 1 -0.21891317E+03 0.00000000E+00 0.47186375E-03 2 -0.21891331E+03 -0.13782923E-03 0.31976270E-03 3 -0.21891331E+03 -0.19131193E-07 0.55302826E-04 4 -0.21891331E+03 -0.99639408E-08 0.12655118E-04 5 -0.21891331E+03 -0.98054898E-09 0.43292320E-05 Total Energy: -216.3921087623 H -5888.3289 eV Extrapolated to 0K: -216.3921087623 H -5888.3289 eV Total Mermin free energy: -216.3921087623 H -5888.3289 eV Force related energy: -216.3921087623 H -5888.3289 eV Volume: 0.305721E+05 au^3 0.453032E+04 A^3 Pressure: 0.193633E-06 au 0.569688E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639211E+02 H energy change -8.4045459E-06 H gradient norm 2.0754673E-03 H/a0 max. gradient 3.7568327E-04 H/a0 step length 1.6674997E-02 a0 max. step 3.1203888E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 43 iSCC Total electronic Diff electronic SCC error 1 -0.21891331E+03 0.00000000E+00 0.24203373E-03 2 -0.21891362E+03 -0.30853487E-03 0.16910342E-03 3 -0.21891362E+03 -0.11718896E-07 0.38416140E-04 4 -0.21891362E+03 -0.65185191E-08 0.11888335E-04 5 -0.21891362E+03 -0.40861892E-09 0.35550588E-05 Total Energy: -216.3921157191 H -5888.3291 eV Extrapolated to 0K: -216.3921157191 H -5888.3291 eV Total Mermin free energy: -216.3921157191 H -5888.3291 eV Force related energy: -216.3921157191 H -5888.3291 eV Volume: 0.305727E+05 au^3 0.453041E+04 A^3 Pressure: 0.219861E-06 au 0.646852E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639212E+02 H energy change -6.9567995E-06 H gradient norm 1.9767462E-03 H/a0 max. gradient 4.1607651E-04 H/a0 step length 8.9895364E-03 a0 max. step 1.9538674E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 44 iSCC Total electronic Diff electronic SCC error 1 -0.21891362E+03 0.00000000E+00 0.25949761E-03 2 -0.21891371E+03 -0.94405840E-04 0.18264322E-03 3 -0.21891371E+03 -0.10125859E-07 0.38205264E-04 4 -0.21891371E+03 -0.60086620E-08 0.15314382E-04 5 -0.21891371E+03 -0.29166358E-09 0.34994107E-05 Total Energy: -216.3921228856 H -5888.3293 eV Extrapolated to 0K: -216.3921228856 H -5888.3293 eV Total Mermin free energy: -216.3921228856 H -5888.3293 eV Force related energy: -216.3921228856 H -5888.3293 eV Volume: 0.305727E+05 au^3 0.453041E+04 A^3 Pressure: 0.222831E-06 au 0.655590E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639212E+02 H energy change -7.1665442E-06 H gradient norm 2.1282098E-03 H/a0 max. gradient 3.9937530E-04 H/a0 step length 9.7460165E-03 a0 max. step 1.9493817E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 45 iSCC Total electronic Diff electronic SCC error 1 -0.21891371E+03 0.00000000E+00 0.18917768E-03 2 -0.21891338E+03 0.32867799E-03 0.13227017E-03 3 -0.21891338E+03 -0.76364586E-08 0.37972426E-04 4 -0.21891338E+03 -0.47995172E-08 0.17004896E-04 5 -0.21891338E+03 -0.18496848E-09 0.50291099E-05 Total Energy: -216.3921302986 H -5888.3295 eV Extrapolated to 0K: -216.3921302986 H -5888.3295 eV Total Mermin free energy: -216.3921302986 H -5888.3295 eV Force related energy: -216.3921302986 H -5888.3295 eV Volume: 0.305732E+05 au^3 0.453049E+04 A^3 Pressure: 0.171341E-06 au 0.504101E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639213E+02 H energy change -7.4130051E-06 H gradient norm 2.1047737E-03 H/a0 max. gradient 4.9227194E-04 H/a0 step length 1.2166072E-02 a0 max. step 3.3521807E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 46 iSCC Total electronic Diff electronic SCC error 1 -0.21891338E+03 0.00000000E+00 0.21249852E-03 2 -0.21891279E+03 0.58705047E-03 0.14799590E-03 3 -0.21891279E+03 -0.76105096E-08 0.34880088E-04 4 -0.21891279E+03 -0.46763091E-08 0.14263269E-04 5 -0.21891279E+03 -0.23322855E-09 0.52889051E-05 Total Energy: -216.3921368725 H -5888.3296 eV Extrapolated to 0K: -216.3921368725 H -5888.3296 eV Total Mermin free energy: -216.3921368725 H -5888.3296 eV Force related energy: -216.3921368725 H -5888.3296 eV Volume: 0.305745E+05 au^3 0.453067E+04 A^3 Pressure: 0.853572E-07 au 0.251129E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639214E+02 H energy change -6.5738109E-06 H gradient norm 1.7567448E-03 H/a0 max. gradient 3.9439263E-04 H/a0 step length 1.3671633E-02 a0 max. step 4.3944786E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 47 iSCC Total electronic Diff electronic SCC error 1 -0.21891279E+03 0.00000000E+00 0.23723505E-03 2 -0.21891229E+03 0.50875172E-03 0.15835749E-03 3 -0.21891229E+03 -0.72021464E-08 0.31367928E-04 4 -0.21891229E+03 -0.39898964E-08 0.15541463E-04 5 -0.21891229E+03 -0.30885872E-09 0.28667605E-05 Total Energy: -216.3921414059 H -5888.3298 eV Extrapolated to 0K: -216.3921414059 H -5888.3298 eV Total Mermin free energy: -216.3921414059 H -5888.3298 eV Force related energy: -216.3921414059 H -5888.3298 eV Volume: 0.305765E+05 au^3 0.453097E+04 A^3 Pressure: 0.817275E-08 au 0.240450E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639214E+02 H energy change -4.5334477E-06 H gradient norm 1.4896151E-03 H/a0 max. gradient 3.1095473E-04 H/a0 step length 1.1849267E-02 a0 max. step 3.9692523E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 48 iSCC Total electronic Diff electronic SCC error 1 -0.21891229E+03 0.00000000E+00 0.20779678E-03 2 -0.21891194E+03 0.34965465E-03 0.14069615E-03 3 -0.21891194E+03 -0.57105183E-08 0.33087597E-04 4 -0.21891194E+03 -0.33654146E-08 0.13622086E-04 5 -0.21891194E+03 -0.22615154E-09 0.24012420E-05 Total Energy: -216.3921449844 H -5888.3299 eV Extrapolated to 0K: -216.3921449844 H -5888.3299 eV Total Mermin free energy: -216.3921449844 H -5888.3299 eV Force related energy: -216.3921449844 H -5888.3299 eV Volume: 0.305792E+05 au^3 0.453137E+04 A^3 Pressure: -0.478517E-07 au -0.140784E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639214E+02 H energy change -3.5784897E-06 H gradient norm 1.5079539E-03 H/a0 max. gradient 3.4760217E-04 H/a0 step length 1.0770966E-02 a0 max. step 3.1975971E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 49 iSCC Total electronic Diff electronic SCC error 1 -0.21891194E+03 0.00000000E+00 0.26327092E-03 2 -0.21891184E+03 0.95700503E-04 0.18302700E-03 3 -0.21891184E+03 -0.87909200E-08 0.35131557E-04 4 -0.21891184E+03 -0.51083475E-08 0.11012501E-04 5 -0.21891184E+03 -0.23106850E-09 0.22234511E-05 Total Energy: -216.3921488487 H -5888.3300 eV Extrapolated to 0K: -216.3921488487 H -5888.3300 eV Total Mermin free energy: -216.3921488487 H -5888.3300 eV Force related energy: -216.3921488487 H -5888.3300 eV Volume: 0.305821E+05 au^3 0.453180E+04 A^3 Pressure: -0.753484E-07 au -0.221683E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639215E+02 H energy change -3.8642601E-06 H gradient norm 1.6145802E-03 H/a0 max. gradient 3.3337382E-04 H/a0 step length 1.1428856E-02 a0 max. step 2.5991746E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 50 iSCC Total electronic Diff electronic SCC error 1 -0.21891184E+03 0.00000000E+00 0.25680451E-03 2 -0.21891203E+03 -0.19100421E-03 0.17228780E-03 3 -0.21891203E+03 -0.14052290E-07 0.36665065E-04 4 -0.21891203E+03 -0.79000131E-08 0.13860260E-04 5 -0.21891203E+03 -0.29947955E-09 0.44670756E-05 Total Energy: -216.3921533603 H -5888.3301 eV Extrapolated to 0K: -216.3921533603 H -5888.3301 eV Total Mermin free energy: -216.3921533603 H -5888.3301 eV Force related energy: -216.3921533603 H -5888.3301 eV Volume: 0.305842E+05 au^3 0.453211E+04 A^3 Pressure: -0.624377E-07 au -0.183698E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639215E+02 H energy change -4.5116559E-06 H gradient norm 1.6117909E-03 H/a0 max. gradient 4.3581200E-04 H/a0 step length 1.2135054E-02 a0 max. step 2.3351513E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 51 iSCC Total electronic Diff electronic SCC error 1 -0.21891203E+03 0.00000000E+00 0.21435182E-03 2 -0.21891250E+03 -0.46943174E-03 0.12282201E-03 3 -0.21891250E+03 -0.14500188E-07 0.27584626E-04 4 -0.21891250E+03 -0.71196951E-08 0.12180412E-04 5 -0.21891250E+03 -0.32829917E-09 0.42743857E-05 Total Energy: -216.3921576142 H -5888.3302 eV Extrapolated to 0K: -216.3921576142 H -5888.3302 eV Total Mermin free energy: -216.3921576142 H -5888.3302 eV Force related energy: -216.3921576142 H -5888.3302 eV Volume: 0.305842E+05 au^3 0.453211E+04 A^3 Pressure: -0.753221E-08 au -0.221605E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639216E+02 H energy change -4.2538492E-06 H gradient norm 1.4630459E-03 H/a0 max. gradient 3.1559393E-04 H/a0 step length 9.7787515E-03 a0 max. step 1.7125970E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 52 iSCC Total electronic Diff electronic SCC error 1 -0.21891250E+03 0.00000000E+00 0.21738055E-03 2 -0.21891280E+03 -0.30246231E-03 0.14614438E-03 3 -0.21891280E+03 -0.87081276E-08 0.32474363E-04 4 -0.21891280E+03 -0.42324757E-08 0.10780734E-04 5 -0.21891280E+03 -0.26187763E-09 0.39715014E-05 Total Energy: -216.3921612596 H -5888.3303 eV Extrapolated to 0K: -216.3921612596 H -5888.3303 eV Total Mermin free energy: -216.3921612596 H -5888.3303 eV Force related energy: -216.3921612596 H -5888.3303 eV Volume: 0.305839E+05 au^3 0.453207E+04 A^3 Pressure: 0.284654E-07 au 0.837480E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639216E+02 H energy change -3.6454773E-06 H gradient norm 1.3946902E-03 H/a0 max. gradient 2.6805488E-04 H/a0 step length 9.2386237E-03 a0 max. step 1.6871974E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 53 iSCC Total electronic Diff electronic SCC error 1 -0.21891280E+03 0.00000000E+00 0.20405895E-03 2 -0.21891288E+03 -0.78602955E-04 0.14351550E-03 3 -0.21891288E+03 -0.44600768E-08 0.32731715E-04 4 -0.21891288E+03 -0.24128894E-08 0.10812733E-04 5 -0.21891288E+03 -0.21677238E-09 0.38357940E-05 Total Energy: -216.3921647450 H -5888.3304 eV Extrapolated to 0K: -216.3921647450 H -5888.3304 eV Total Mermin free energy: -216.3921647450 H -5888.3304 eV Force related energy: -216.3921647450 H -5888.3304 eV Volume: 0.305837E+05 au^3 0.453204E+04 A^3 Pressure: 0.368485E-07 au 0.108412E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639216E+02 H energy change -3.4853412E-06 H gradient norm 1.4174680E-03 H/a0 max. gradient 2.5048040E-04 H/a0 step length 9.7748632E-03 a0 max. step 1.9222183E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 54 iSCC Total electronic Diff electronic SCC error 1 -0.21891288E+03 0.00000000E+00 0.21062458E-03 2 -0.21891273E+03 0.15053884E-03 0.15116995E-03 3 -0.21891273E+03 -0.46486264E-08 0.29533484E-04 4 -0.21891273E+03 -0.31079708E-08 0.11272295E-04 5 -0.21891273E+03 -0.14034640E-09 0.34566853E-05 Total Energy: -216.3921684133 H -5888.3305 eV Extrapolated to 0K: -216.3921684133 H -5888.3305 eV Total Mermin free energy: -216.3921684133 H -5888.3305 eV Force related energy: -216.3921684133 H -5888.3305 eV Volume: 0.305837E+05 au^3 0.453203E+04 A^3 Pressure: 0.187184E-07 au 0.550715E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639217E+02 H energy change -3.6683439E-06 H gradient norm 1.3980925E-03 H/a0 max. gradient 3.2859742E-04 H/a0 step length 1.2103833E-02 a0 max. step 2.6012555E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 55 iSCC Total electronic Diff electronic SCC error 1 -0.21891273E+03 0.00000000E+00 0.18471401E-03 2 -0.21891246E+03 0.27168303E-03 0.12192674E-03 3 -0.21891246E+03 -0.69296391E-08 0.20191697E-04 4 -0.21891246E+03 -0.44987019E-08 0.10699646E-04 5 -0.21891246E+03 -0.12400392E-09 0.29888072E-05 Total Energy: -216.3921716017 H -5888.3306 eV Extrapolated to 0K: -216.3921716017 H -5888.3306 eV Total Mermin free energy: -216.3921716017 H -5888.3306 eV Force related energy: -216.3921716017 H -5888.3306 eV Volume: 0.305841E+05 au^3 0.453210E+04 A^3 Pressure: -0.151238E-07 au -0.444957E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639217E+02 H energy change -3.1883603E-06 H gradient norm 1.2888722E-03 H/a0 max. gradient 2.9840510E-04 H/a0 step length 1.2004673E-02 a0 max. step 2.4063240E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 56 iSCC Total electronic Diff electronic SCC error 1 -0.21891246E+03 0.00000000E+00 0.18709567E-03 2 -0.21891213E+03 0.33326404E-03 0.12534637E-03 3 -0.21891213E+03 -0.64318897E-08 0.19848124E-04 4 -0.21891213E+03 -0.40242298E-08 0.74155406E-05 Total Energy: -216.3921743140 H -5888.3307 eV Extrapolated to 0K: -216.3921743140 H -5888.3307 eV Total Mermin free energy: -216.3921743140 H -5888.3307 eV Force related energy: -216.3921743140 H -5888.3307 eV Volume: 0.305851E+05 au^3 0.453224E+04 A^3 Pressure: -0.534148E-07 au -0.157152E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639217E+02 H energy change -2.7123284E-06 H gradient norm 1.2394973E-03 H/a0 max. gradient 2.7956639E-04 H/a0 step length 1.0861481E-02 a0 max. step 2.3091989E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 57 iSCC Total electronic Diff electronic SCC error 1 -0.21891213E+03 0.00000000E+00 0.16827428E-03 2 -0.21891191E+03 0.21550900E-03 0.10884575E-03 3 -0.21891191E+03 -0.46059085E-08 0.20239248E-04 4 -0.21891191E+03 -0.29027092E-08 0.71229874E-05 Total Energy: -216.3921770909 H -5888.3307 eV Extrapolated to 0K: -216.3921770909 H -5888.3307 eV Total Mermin free energy: -216.3921770909 H -5888.3307 eV Force related energy: -216.3921770909 H -5888.3307 eV Volume: 0.305862E+05 au^3 0.453241E+04 A^3 Pressure: -0.787010E-07 au -0.231546E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639218E+02 H energy change -2.7768883E-06 H gradient norm 1.3371197E-03 H/a0 max. gradient 3.0641101E-04 H/a0 step length 1.0654854E-02 a0 max. step 2.0574535E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 58 iSCC Total electronic Diff electronic SCC error 1 -0.21891191E+03 0.00000000E+00 0.17763969E-03 2 -0.21891193E+03 -0.22079266E-04 0.12140279E-03 3 -0.21891193E+03 -0.53683209E-08 0.27163140E-04 4 -0.21891193E+03 -0.32152343E-08 0.61832015E-05 Total Energy: -216.3921806729 H -5888.3308 eV Extrapolated to 0K: -216.3921806729 H -5888.3308 eV Total Mermin free energy: -216.3921806729 H -5888.3308 eV Force related energy: -216.3921806729 H -5888.3308 eV Volume: 0.305869E+05 au^3 0.453251E+04 A^3 Pressure: -0.759566E-07 au -0.223472E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639218E+02 H energy change -3.5820527E-06 H gradient norm 1.5150120E-03 H/a0 max. gradient 3.4716938E-04 H/a0 step length 1.2345612E-02 a0 max. step 2.1635779E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 59 iSCC Total electronic Diff electronic SCC error 1 -0.21891193E+03 0.00000000E+00 0.20641125E-03 2 -0.21891205E+03 -0.11952163E-03 0.13653226E-03 3 -0.21891205E+03 -0.68270083E-08 0.34465693E-04 4 -0.21891205E+03 -0.35734047E-08 0.12435328E-04 5 -0.21891205E+03 -0.20366997E-09 0.37987212E-05 Total Energy: -216.3921849810 H -5888.3309 eV Extrapolated to 0K: -216.3921849810 H -5888.3309 eV Total Mermin free energy: -216.3921849810 H -5888.3309 eV Force related energy: -216.3921849810 H -5888.3309 eV Volume: 0.305868E+05 au^3 0.453250E+04 A^3 Pressure: -0.572601E-07 au -0.168465E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639218E+02 H energy change -4.3080591E-06 H gradient norm 1.6172774E-03 H/a0 max. gradient 4.2532141E-04 H/a0 step length 1.5096597E-02 a0 max. step 2.7669898E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 60 iSCC Total electronic Diff electronic SCC error 1 -0.21891205E+03 0.00000000E+00 0.15780691E-03 2 -0.21891228E+03 -0.22421724E-03 0.98601798E-04 3 -0.21891228E+03 -0.97932400E-08 0.33701807E-04 4 -0.21891228E+03 -0.50305005E-08 0.15831429E-04 5 -0.21891228E+03 -0.18459900E-09 0.45438313E-05 Total Energy: -216.3921895831 H -5888.3311 eV Extrapolated to 0K: -216.3921895831 H -5888.3311 eV Total Mermin free energy: -216.3921895831 H -5888.3311 eV Force related energy: -216.3921895831 H -5888.3311 eV Volume: 0.305859E+05 au^3 0.453236E+04 A^3 Pressure: -0.291272E-07 au -0.856952E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639219E+02 H energy change -4.6021079E-06 H gradient norm 1.5683030E-03 H/a0 max. gradient 3.0625430E-04 H/a0 step length 1.6688549E-02 a0 max. step 3.0487625E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 61 iSCC Total electronic Diff electronic SCC error 1 -0.21891228E+03 0.00000000E+00 0.16493582E-03 2 -0.21891245E+03 -0.16957189E-03 0.10521535E-03 3 -0.21891245E+03 -0.79067206E-08 0.31806497E-04 4 -0.21891245E+03 -0.43629029E-08 0.14489663E-04 5 -0.21891245E+03 -0.14495072E-09 0.41986295E-05 Total Energy: -216.3921939440 H -5888.3312 eV Extrapolated to 0K: -216.3921939440 H -5888.3312 eV Total Mermin free energy: -216.3921939440 H -5888.3312 eV Force related energy: -216.3921939440 H -5888.3312 eV Volume: 0.305847E+05 au^3 0.453219E+04 A^3 Pressure: -0.112817E-07 au -0.331920E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639219E+02 H energy change -4.3609055E-06 H gradient norm 1.4503936E-03 H/a0 max. gradient 2.7365526E-04 H/a0 step length 1.6583536E-02 a0 max. step 2.8860185E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 62 iSCC Total electronic Diff electronic SCC error 1 -0.21891245E+03 0.00000000E+00 0.16964338E-03 2 -0.21891240E+03 0.46118048E-04 0.11622717E-03 3 -0.21891240E+03 -0.47363358E-08 0.23859418E-04 4 -0.21891240E+03 -0.27025919E-08 0.78145427E-05 Total Energy: -216.3921976415 H -5888.3313 eV Extrapolated to 0K: -216.3921976415 H -5888.3313 eV Total Mermin free energy: -216.3921976415 H -5888.3313 eV Force related energy: -216.3921976415 H -5888.3313 eV Volume: 0.305840E+05 au^3 0.453209E+04 A^3 Pressure: -0.214344E-07 au -0.630620E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639220E+02 H energy change -3.6974446E-06 H gradient norm 1.3288284E-03 H/a0 max. gradient 2.8653839E-04 H/a0 step length 1.5556738E-02 a0 max. step 2.5826448E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 63 iSCC Total electronic Diff electronic SCC error 1 -0.21891240E+03 0.00000000E+00 0.11162583E-03 2 -0.21891217E+03 0.23057906E-03 0.78107724E-04 3 -0.21891217E+03 -0.37685197E-08 0.24322021E-04 4 -0.21891217E+03 -0.19155948E-08 0.71217936E-05 Total Energy: -216.3922004548 H -5888.3314 eV Extrapolated to 0K: -216.3922004548 H -5888.3314 eV Total Mermin free energy: -216.3922004548 H -5888.3314 eV Force related energy: -216.3922004548 H -5888.3314 eV Volume: 0.305843E+05 au^3 0.453213E+04 A^3 Pressure: -0.531647E-07 au -0.156416E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639220E+02 H energy change -2.8133422E-06 H gradient norm 1.1644144E-03 H/a0 max. gradient 2.3305222E-04 H/a0 step length 1.3348690E-02 a0 max. step 2.7253307E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 64 iSCC Total electronic Diff electronic SCC error 1 -0.21891217E+03 0.00000000E+00 0.15322659E-03 2 -0.21891194E+03 0.22928441E-03 0.98159190E-04 3 -0.21891194E+03 -0.32416381E-08 0.22000382E-04 4 -0.21891194E+03 -0.17071784E-08 0.61111464E-05 Total Energy: -216.3922024412 H -5888.3314 eV Extrapolated to 0K: -216.3922024412 H -5888.3314 eV Total Mermin free energy: -216.3922024412 H -5888.3314 eV Force related energy: -216.3922024412 H -5888.3314 eV Volume: 0.305844E+05 au^3 0.453214E+04 A^3 Pressure: -0.778949E-07 au -0.229175E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639220E+02 H energy change -1.9863870E-06 H gradient norm 9.7824185E-04 H/a0 max. gradient 2.0015516E-04 H/a0 step length 4.0559956E-03 a0 max. step 7.5519088E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 65 iSCC Total electronic Diff electronic SCC error 1 -0.21891194E+03 0.00000000E+00 0.17067463E-03 2 -0.21891181E+03 0.13503573E-03 0.10996437E-03 3 -0.21891181E+03 -0.30762237E-08 0.22526597E-04 4 -0.21891181E+03 -0.16312924E-08 0.85104713E-05 Total Energy: -216.3922042116 H -5888.3315 eV Extrapolated to 0K: -216.3922042116 H -5888.3315 eV Total Mermin free energy: -216.3922042116 H -5888.3315 eV Force related energy: -216.3922042116 H -5888.3315 eV Volume: 0.305845E+05 au^3 0.453215E+04 A^3 Pressure: -0.884132E-07 au -0.260121E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639220E+02 H energy change -1.7704157E-06 H gradient norm 9.2471462E-04 H/a0 max. gradient 1.5742174E-04 H/a0 step length 4.3775984E-03 a0 max. step 9.4650196E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 66 iSCC Total electronic Diff electronic SCC error 1 -0.21891181E+03 0.00000000E+00 0.89928388E-04 2 -0.21891187E+03 -0.59727096E-04 0.57641712E-04 3 -0.21891187E+03 -0.19371953E-08 0.14889917E-04 4 -0.21891187E+03 -0.10724079E-08 0.77784059E-05 Total Energy: -216.3922058517 H -5888.3315 eV Extrapolated to 0K: -216.3922058517 H -5888.3315 eV Total Mermin free energy: -216.3922058517 H -5888.3315 eV Force related energy: -216.3922058517 H -5888.3315 eV Volume: 0.305845E+05 au^3 0.453216E+04 A^3 Pressure: -0.813396E-07 au -0.239309E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639221E+02 H energy change -1.6401241E-06 H gradient norm 9.9175047E-04 H/a0 max. gradient 2.5035603E-04 H/a0 step length 6.8690547E-03 a0 max. step 1.1755631E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 67 iSCC Total electronic Diff electronic SCC error 1 -0.21891187E+03 0.00000000E+00 0.19614623E-03 2 -0.21891198E+03 -0.11159441E-03 0.12629036E-03 3 -0.21891198E+03 -0.46487685E-08 0.23052292E-04 4 -0.21891198E+03 -0.24680844E-08 0.89076747E-05 Total Energy: -216.3922082444 H -5888.3316 eV Extrapolated to 0K: -216.3922082444 H -5888.3316 eV Total Mermin free energy: -216.3922082444 H -5888.3316 eV Force related energy: -216.3922082444 H -5888.3316 eV Volume: 0.305847E+05 au^3 0.453218E+04 A^3 Pressure: -0.705055E-07 au -0.207434E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639221E+02 H energy change -2.3926327E-06 H gradient norm 1.1126184E-03 H/a0 max. gradient 2.6347823E-04 H/a0 step length 1.7904890E-02 a0 max. step 2.8408371E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 68 iSCC Total electronic Diff electronic SCC error 1 -0.21891198E+03 0.00000000E+00 0.19241396E-03 2 -0.21891217E+03 -0.19380090E-03 0.11952818E-03 3 -0.21891217E+03 -0.58120690E-08 0.24010260E-04 4 -0.21891217E+03 -0.27995384E-08 0.82348644E-05 Total Energy: -216.3922105620 H -5888.3316 eV Extrapolated to 0K: -216.3922105620 H -5888.3316 eV Total Mermin free energy: -216.3922105620 H -5888.3316 eV Force related energy: -216.3922105620 H -5888.3316 eV Volume: 0.305846E+05 au^3 0.453217E+04 A^3 Pressure: -0.532539E-07 au -0.156678E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639221E+02 H energy change -2.3176758E-06 H gradient norm 1.1407764E-03 H/a0 max. gradient 2.5403882E-04 H/a0 step length 1.8765708E-02 a0 max. step 3.0373076E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 69 iSCC Total electronic Diff electronic SCC error 1 -0.21891217E+03 0.00000000E+00 0.17280197E-03 2 -0.21891242E+03 -0.25006105E-03 0.10966956E-03 3 -0.21891242E+03 -0.61843082E-08 0.30170757E-04 4 -0.21891242E+03 -0.29278908E-08 0.92684215E-05 Total Energy: -216.3922131135 H -5888.3317 eV Extrapolated to 0K: -216.3922131135 H -5888.3317 eV Total Mermin free energy: -216.3922131135 H -5888.3317 eV Force related energy: -216.3922131135 H -5888.3317 eV Volume: 0.305841E+05 au^3 0.453210E+04 A^3 Pressure: -0.318230E-07 au -0.936265E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639221E+02 H energy change -2.5514728E-06 H gradient norm 1.1226318E-03 H/a0 max. gradient 2.1588233E-04 H/a0 step length 1.6686682E-02 a0 max. step 2.5526717E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 70 iSCC Total electronic Diff electronic SCC error 1 -0.21891242E+03 0.00000000E+00 0.12740730E-03 2 -0.21891257E+03 -0.14547784E-03 0.97253503E-04 3 -0.21891257E+03 -0.30920830E-08 0.32964536E-04 4 -0.21891257E+03 -0.14129569E-08 0.85164306E-05 Total Energy: -216.3922156866 H -5888.3318 eV Extrapolated to 0K: -216.3922156866 H -5888.3318 eV Total Mermin free energy: -216.3922156866 H -5888.3318 eV Force related energy: -216.3922156866 H -5888.3318 eV Volume: 0.305840E+05 au^3 0.453208E+04 A^3 Pressure: -0.209855E-07 au -0.617415E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639222E+02 H energy change -2.5730359E-06 H gradient norm 1.0669256E-03 H/a0 max. gradient 2.3004718E-04 H/a0 step length 6.7960253E-03 a0 max. step 1.7149914E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 71 iSCC Total electronic Diff electronic SCC error 1 -0.21891257E+03 0.00000000E+00 0.14228227E-03 2 -0.21891255E+03 0.12533002E-04 0.92935498E-04 3 -0.21891255E+03 -0.42827253E-08 0.30706982E-04 4 -0.21891255E+03 -0.19333584E-08 0.10153246E-04 5 -0.21891255E+03 -0.16657964E-09 0.34903992E-05 Total Energy: -216.3922181018 H -5888.3318 eV Extrapolated to 0K: -216.3922181018 H -5888.3318 eV Total Mermin free energy: -216.3922181018 H -5888.3318 eV Force related energy: -216.3922181018 H -5888.3318 eV Volume: 0.305839E+05 au^3 0.453206E+04 A^3 Pressure: -0.257538E-07 au -0.757702E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639222E+02 H energy change -2.4152434E-06 H gradient norm 9.8955433E-04 H/a0 max. gradient 2.3578339E-04 H/a0 step length 8.3207414E-03 a0 max. step 2.3178183E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 72 iSCC Total electronic Diff electronic SCC error 1 -0.21891255E+03 0.00000000E+00 0.11421523E-03 2 -0.21891250E+03 0.54125596E-04 0.70598916E-04 3 -0.21891250E+03 -0.30105696E-08 0.17004055E-04 4 -0.21891250E+03 -0.13065460E-08 0.45431844E-05 Total Energy: -216.3922196006 H -5888.3319 eV Extrapolated to 0K: -216.3922196006 H -5888.3319 eV Total Mermin free energy: -216.3922196006 H -5888.3319 eV Force related energy: -216.3922196006 H -5888.3319 eV Volume: 0.305836E+05 au^3 0.453203E+04 A^3 Pressure: -0.288438E-07 au -0.848614E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639222E+02 H energy change -1.4988158E-06 H gradient norm 9.0379847E-04 H/a0 max. gradient 2.2342255E-04 H/a0 step length 5.9295052E-03 a0 max. step 1.6119182E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 73 iSCC Total electronic Diff electronic SCC error 1 -0.21891250E+03 0.00000000E+00 0.12777602E-03 2 -0.21891247E+03 0.31534857E-04 0.78900795E-04 3 -0.21891247E+03 -0.48005120E-08 0.20685919E-04 4 -0.21891247E+03 -0.19347226E-08 0.61221247E-05 Total Energy: -216.3922213656 H -5888.3319 eV Extrapolated to 0K: -216.3922213656 H -5888.3319 eV Total Mermin free energy: -216.3922213656 H -5888.3319 eV Force related energy: -216.3922213656 H -5888.3319 eV Volume: 0.305830E+05 au^3 0.453194E+04 A^3 Pressure: -0.224869E-07 au -0.661587E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639222E+02 H energy change -1.7650383E-06 H gradient norm 8.6963505E-04 H/a0 max. gradient 1.7915926E-04 H/a0 step length 8.2124215E-03 a0 max. step 1.7553947E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 74 iSCC Total electronic Diff electronic SCC error 1 -0.21891247E+03 0.00000000E+00 0.16967361E-03 2 -0.21891252E+03 -0.53403539E-04 0.11092758E-03 3 -0.21891252E+03 -0.51924474E-08 0.25037232E-04 4 -0.21891252E+03 -0.24539872E-08 0.59034595E-05 Total Energy: -216.3922234974 H -5888.3320 eV Extrapolated to 0K: -216.3922234974 H -5888.3320 eV Total Mermin free energy: -216.3922234974 H -5888.3320 eV Force related energy: -216.3922234974 H -5888.3320 eV Volume: 0.305813E+05 au^3 0.453168E+04 A^3 Pressure: 0.119986E-08 au 0.353011E+05 Pa >> Charges saved for restart in charges.bin total energy -2.1639222E+02 H energy change -2.1317977E-06 H gradient norm 9.5126718E-04 H/a0 max. gradient 2.2375851E-04 H/a0 step length 1.9375789E-02 a0 max. step 2.7997176E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 75 iSCC Total electronic Diff electronic SCC error 1 -0.21891252E+03 0.00000000E+00 0.21989599E-03 2 -0.21891265E+03 -0.12725175E-03 0.14141006E-03 3 -0.21891265E+03 -0.43142734E-08 0.19676039E-04 4 -0.21891265E+03 -0.22008351E-08 0.80230967E-05 Total Energy: -216.3922253819 H -5888.3320 eV Extrapolated to 0K: -216.3922253819 H -5888.3320 eV Total Mermin free energy: -216.3922253819 H -5888.3320 eV Force related energy: -216.3922253819 H -5888.3320 eV Volume: 0.305800E+05 au^3 0.453150E+04 A^3 Pressure: 0.288222E-07 au 0.847977E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1639223E+02 H energy change -1.8844868E-06 H gradient norm 9.6328688E-04 H/a0 max. gradient 2.4712600E-04 H/a0 step length 1.9429943E-02 a0 max. step 2.8166637E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 76 iSCC Total electronic Diff electronic SCC error 1 -0.21891265E+03 0.00000000E+00 0.14399990E-03 2 -0.21891276E+03 -0.10810415E-03 0.91635385E-04 3 -0.21891276E+03 -0.17325590E-08 0.18965707E-04 4 -0.21891276E+03 -0.10128929E-08 0.86747196E-05 Total Energy: -216.3922268566 H -5888.3321 eV Extrapolated to 0K: -216.3922268566 H -5888.3321 eV Total Mermin free energy: -216.3922268566 H -5888.3321 eV Force related energy: -216.3922268566 H -5888.3321 eV Volume: 0.305798E+05 au^3 0.453146E+04 A^3 Pressure: 0.428713E-07 au 0.126132E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639223E+02 H energy change -1.4747071E-06 H gradient norm 8.6924941E-04 H/a0 max. gradient 2.2778299E-04 H/a0 step length 3.1119805E-03 a0 max. step 6.2810858E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 77 iSCC Total electronic Diff electronic SCC error 1 -0.21891276E+03 0.00000000E+00 0.20973169E-03 2 -0.21891294E+03 -0.17868573E-03 0.13361293E-03 3 -0.21891294E+03 -0.64509038E-08 0.27385174E-04 4 -0.21891294E+03 -0.34100083E-08 0.11246495E-04 5 -0.21891294E+03 -0.19650770E-09 0.38290006E-05 Total Energy: -216.3922290206 H -5888.3321 eV Extrapolated to 0K: -216.3922290206 H -5888.3321 eV Total Mermin free energy: -216.3922290206 H -5888.3321 eV Force related energy: -216.3922290206 H -5888.3321 eV Volume: 0.305793E+05 au^3 0.453139E+04 A^3 Pressure: 0.633985E-07 au 0.186525E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639223E+02 H energy change -2.1639829E-06 H gradient norm 8.5402346E-04 H/a0 max. gradient 1.9916015E-04 H/a0 step length 6.9933616E-03 a0 max. step 1.4222518E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 78 iSCC Total electronic Diff electronic SCC error 1 -0.21891294E+03 0.00000000E+00 0.82935903E-04 2 -0.21891305E+03 -0.11069807E-03 0.55960207E-04 3 -0.21891305E+03 -0.16337367E-08 0.10164718E-04 4 -0.21891305E+03 -0.83170448E-09 0.26487875E-05 Total Energy: -216.3922303257 H -5888.3322 eV Extrapolated to 0K: -216.3922303257 H -5888.3322 eV Total Mermin free energy: -216.3922303257 H -5888.3322 eV Force related energy: -216.3922303257 H -5888.3322 eV Volume: 0.305791E+05 au^3 0.453136E+04 A^3 Pressure: 0.725217E-07 au 0.213366E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639223E+02 H energy change -1.3050675E-06 H gradient norm 8.8390688E-04 H/a0 max. gradient 1.8404502E-04 H/a0 step length 6.3315186E-03 a0 max. step 1.2501321E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 79 iSCC Total electronic Diff electronic SCC error 1 -0.21891305E+03 0.00000000E+00 0.13416047E-03 2 -0.21891319E+03 -0.13947078E-03 0.89827856E-04 3 -0.21891319E+03 -0.30603928E-08 0.18066151E-04 4 -0.21891319E+03 -0.14441639E-08 0.56566187E-05 Total Energy: -216.3922326800 H -5888.3322 eV Extrapolated to 0K: -216.3922326800 H -5888.3322 eV Total Mermin free energy: -216.3922326800 H -5888.3322 eV Force related energy: -216.3922326800 H -5888.3322 eV Volume: 0.305781E+05 au^3 0.453121E+04 A^3 Pressure: 0.869825E-07 au 0.255911E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639223E+02 H energy change -2.3542810E-06 H gradient norm 9.4699307E-04 H/a0 max. gradient 2.0787700E-04 H/a0 step length 2.2873794E-02 a0 max. step 4.2006893E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 80 iSCC Total electronic Diff electronic SCC error 1 -0.21891319E+03 0.00000000E+00 0.16466161E-03 2 -0.21891315E+03 0.38293547E-04 0.10651110E-03 3 -0.21891315E+03 -0.25969769E-08 0.22827866E-04 4 -0.21891315E+03 -0.13334613E-08 0.87980412E-05 Total Energy: -216.3922341160 H -5888.3323 eV Extrapolated to 0K: -216.3922341160 H -5888.3323 eV Total Mermin free energy: -216.3922341160 H -5888.3323 eV Force related energy: -216.3922341160 H -5888.3323 eV Volume: 0.305778E+05 au^3 0.453117E+04 A^3 Pressure: 0.815956E-07 au 0.240063E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639223E+02 H energy change -1.4360535E-06 H gradient norm 8.3598442E-04 H/a0 max. gradient 1.8977029E-04 H/a0 step length 7.5574743E-03 a0 max. step 1.9001446E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 81 iSCC Total electronic Diff electronic SCC error 1 -0.21891315E+03 0.00000000E+00 0.21608886E-03 2 -0.21891301E+03 0.13466927E-03 0.13887171E-03 3 -0.21891301E+03 -0.63527921E-08 0.31781442E-04 4 -0.21891301E+03 -0.33094807E-08 0.12520555E-04 5 -0.21891301E+03 -0.16456170E-09 0.31161385E-05 Total Energy: -216.3922356876 H -5888.3323 eV Extrapolated to 0K: -216.3922356876 H -5888.3323 eV Total Mermin free energy: -216.3922356876 H -5888.3323 eV Force related energy: -216.3922356876 H -5888.3323 eV Volume: 0.305772E+05 au^3 0.453107E+04 A^3 Pressure: 0.720636E-07 au 0.212018E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639224E+02 H energy change -1.5715593E-06 H gradient norm 7.3025061E-04 H/a0 max. gradient 1.3184229E-04 H/a0 step length 8.5261124E-03 a0 max. step 1.9705605E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 82 iSCC Total electronic Diff electronic SCC error 1 -0.21891301E+03 0.00000000E+00 0.17666482E-03 2 -0.21891295E+03 0.66562292E-04 0.11144707E-03 3 -0.21891295E+03 -0.26924454E-08 0.13217353E-04 4 -0.21891295E+03 -0.15214425E-08 0.42896221E-05 Total Energy: -216.3922366116 H -5888.3324 eV Extrapolated to 0K: -216.3922366116 H -5888.3324 eV Total Mermin free energy: -216.3922366116 H -5888.3324 eV Force related energy: -216.3922366116 H -5888.3324 eV Volume: 0.305769E+05 au^3 0.453103E+04 A^3 Pressure: 0.678695E-07 au 0.199679E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639224E+02 H energy change -9.2406026E-07 H gradient norm 6.8013829E-04 H/a0 max. gradient 1.3732186E-04 H/a0 step length 2.6980696E-03 a0 max. step 6.3879950E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 83 iSCC Total electronic Diff electronic SCC error 1 -0.21891295E+03 0.00000000E+00 0.23484942E-03 2 -0.21891309E+03 -0.13991032E-03 0.14432740E-03 3 -0.21891309E+03 -0.55238445E-08 0.17866502E-04 4 -0.21891309E+03 -0.34746961E-08 0.69446321E-05 Total Energy: -216.3922384705 H -5888.3324 eV Extrapolated to 0K: -216.3922384705 H -5888.3324 eV Total Mermin free energy: -216.3922384705 H -5888.3324 eV Force related energy: -216.3922384705 H -5888.3324 eV Volume: 0.305742E+05 au^3 0.453063E+04 A^3 Pressure: 0.102178E-06 au 0.300619E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639224E+02 H energy change -1.8588321E-06 H gradient norm 7.3101810E-04 H/a0 max. gradient 1.6065082E-04 H/a0 step length 2.1163645E-02 a0 max. step 3.6419999E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 84 iSCC Total electronic Diff electronic SCC error 1 -0.21891309E+03 0.00000000E+00 0.99544543E-04 2 -0.21891310E+03 -0.11221081E-04 0.62277237E-04 3 -0.21891310E+03 -0.11433201E-08 0.10134739E-04 4 -0.21891310E+03 -0.66435746E-09 0.28901836E-05 Total Energy: -216.3922392570 H -5888.3324 eV Extrapolated to 0K: -216.3922392570 H -5888.3324 eV Total Mermin free energy: -216.3922392570 H -5888.3324 eV Force related energy: -216.3922392570 H -5888.3324 eV Volume: 0.305740E+05 au^3 0.453061E+04 A^3 Pressure: 0.106432E-06 au 0.313135E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639224E+02 H energy change -7.8651649E-07 H gradient norm 6.7716054E-04 H/a0 max. gradient 1.5459581E-04 H/a0 step length 2.6556631E-03 a0 max. step 5.4617247E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 85 iSCC Total electronic Diff electronic SCC error 1 -0.21891310E+03 0.00000000E+00 0.13330707E-03 2 -0.21891312E+03 -0.25938269E-04 0.83271382E-04 3 -0.21891312E+03 -0.33584513E-08 0.16686738E-04 4 -0.21891312E+03 -0.17871287E-08 0.54631453E-05 Total Energy: -216.3922405348 H -5888.3325 eV Extrapolated to 0K: -216.3922405348 H -5888.3325 eV Total Mermin free energy: -216.3922405348 H -5888.3325 eV Force related energy: -216.3922405348 H -5888.3325 eV Volume: 0.305738E+05 au^3 0.453058E+04 A^3 Pressure: 0.112078E-06 au 0.329744E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639224E+02 H energy change -1.2778554E-06 H gradient norm 6.0906320E-04 H/a0 max. gradient 1.5038170E-04 H/a0 step length 6.1623182E-03 a0 max. step 1.2511941E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 86 iSCC Total electronic Diff electronic SCC error 1 -0.21891312E+03 0.00000000E+00 0.65228182E-04 2 -0.21891312E+03 0.21256415E-05 0.40855606E-04 3 -0.21891312E+03 -0.95462838E-09 0.10108219E-04 4 -0.21891312E+03 -0.42803094E-09 0.26493756E-05 Total Energy: -216.3922412597 H -5888.3325 eV Extrapolated to 0K: -216.3922412597 H -5888.3325 eV Total Mermin free energy: -216.3922412597 H -5888.3325 eV Force related energy: -216.3922412597 H -5888.3325 eV Volume: 0.305737E+05 au^3 0.453056E+04 A^3 Pressure: 0.110794E-06 au 0.325967E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639224E+02 H energy change -7.2480347E-07 H gradient norm 6.1924853E-04 H/a0 max. gradient 1.4870036E-04 H/a0 step length 6.1854489E-03 a0 max. step 1.2806118E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 87 iSCC Total electronic Diff electronic SCC error 1 -0.21891312E+03 0.00000000E+00 0.10177291E-03 2 -0.21891310E+03 0.19118221E-04 0.67724719E-04 3 -0.21891310E+03 -0.16652280E-08 0.13679954E-04 4 -0.21891310E+03 -0.81755047E-09 0.29203837E-05 Total Energy: -216.3922421412 H -5888.3325 eV Extrapolated to 0K: -216.3922421412 H -5888.3325 eV Total Mermin free energy: -216.3922421412 H -5888.3325 eV Force related energy: -216.3922421412 H -5888.3325 eV Volume: 0.305736E+05 au^3 0.453053E+04 A^3 Pressure: 0.105548E-06 au 0.310533E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639224E+02 H energy change -8.8150219E-07 H gradient norm 6.3407422E-04 H/a0 max. gradient 1.7799791E-04 H/a0 step length 8.9358831E-03 a0 max. step 2.0999184E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 88 iSCC Total electronic Diff electronic SCC error 1 -0.21891310E+03 0.00000000E+00 0.12289965E-03 2 -0.21891311E+03 -0.73486944E-05 0.78119207E-04 3 -0.21891311E+03 -0.14257466E-08 0.10231993E-04 4 -0.21891311E+03 -0.79012352E-09 0.33895517E-05 Total Energy: -216.3922427930 H -5888.3325 eV Extrapolated to 0K: -216.3922427930 H -5888.3325 eV Total Mermin free energy: -216.3922427930 H -5888.3325 eV Force related energy: -216.3922427930 H -5888.3325 eV Volume: 0.305737E+05 au^3 0.453055E+04 A^3 Pressure: 0.102916E-06 au 0.302789E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639224E+02 H energy change -6.5187234E-07 H gradient norm 6.1376170E-04 H/a0 max. gradient 1.5827395E-04 H/a0 step length 2.0935263E-03 a0 max. step 4.1979675E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 89 iSCC Total electronic Diff electronic SCC error 1 -0.21891311E+03 0.00000000E+00 0.20509520E-03 2 -0.21891321E+03 -0.99681486E-04 0.13220285E-03 3 -0.21891321E+03 -0.56687099E-08 0.20516600E-04 4 -0.21891321E+03 -0.30433114E-08 0.73997670E-05 Total Energy: -216.3922446011 H -5888.3326 eV Extrapolated to 0K: -216.3922446011 H -5888.3326 eV Total Mermin free energy: -216.3922446011 H -5888.3326 eV Force related energy: -216.3922446011 H -5888.3326 eV Volume: 0.305721E+05 au^3 0.453032E+04 A^3 Pressure: 0.120874E-06 au 0.355624E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639224E+02 H energy change -1.8080962E-06 H gradient norm 7.4349615E-04 H/a0 max. gradient 1.6882309E-04 H/a0 step length 1.9196658E-02 a0 max. step 3.6127649E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 90 iSCC Total electronic Diff electronic SCC error 1 -0.21891321E+03 0.00000000E+00 0.10433281E-03 2 -0.21891318E+03 0.24221758E-04 0.66567704E-04 3 -0.21891318E+03 -0.14190107E-08 0.13322287E-04 4 -0.21891318E+03 -0.73953288E-09 0.41484751E-05 Total Energy: -216.3922453337 H -5888.3326 eV Extrapolated to 0K: -216.3922453337 H -5888.3326 eV Total Mermin free energy: -216.3922453337 H -5888.3326 eV Force related energy: -216.3922453337 H -5888.3326 eV Volume: 0.305722E+05 au^3 0.453033E+04 A^3 Pressure: 0.120117E-06 au 0.353398E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639225E+02 H energy change -7.3257982E-07 H gradient norm 6.8870136E-04 H/a0 max. gradient 1.2574390E-04 H/a0 step length 3.2216347E-03 a0 max. step 6.5285726E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 91 iSCC Total electronic Diff electronic SCC error 1 -0.21891318E+03 0.00000000E+00 0.13015217E-03 2 -0.21891318E+03 0.28579236E-05 0.86212534E-04 3 -0.21891318E+03 -0.29104967E-08 0.19124435E-04 4 -0.21891318E+03 -0.14576074E-08 0.42867199E-05 Total Energy: -216.3922464186 H -5888.3326 eV Extrapolated to 0K: -216.3922464186 H -5888.3326 eV Total Mermin free energy: -216.3922464186 H -5888.3326 eV Force related energy: -216.3922464186 H -5888.3326 eV Volume: 0.305723E+05 au^3 0.453034E+04 A^3 Pressure: 0.125913E-06 au 0.370449E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639225E+02 H energy change -1.0849212E-06 H gradient norm 5.8144226E-04 H/a0 max. gradient 1.8340732E-04 H/a0 step length 6.2953347E-03 a0 max. step 1.1981336E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 92 iSCC Total electronic Diff electronic SCC error 1 -0.21891318E+03 0.00000000E+00 0.63152117E-04 2 -0.21891319E+03 -0.12124733E-04 0.38925196E-04 3 -0.21891319E+03 -0.14236150E-08 0.85758230E-05 Total Energy: -216.3922471395 H -5888.3326 eV Extrapolated to 0K: -216.3922471395 H -5888.3326 eV Total Mermin free energy: -216.3922471395 H -5888.3326 eV Force related energy: -216.3922471395 H -5888.3326 eV Volume: 0.305721E+05 au^3 0.453031E+04 A^3 Pressure: 0.134367E-06 au 0.395322E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639225E+02 H energy change -7.2089352E-07 H gradient norm 5.6553074E-04 H/a0 max. gradient 1.8282193E-04 H/a0 step length 6.3486483E-03 a0 max. step 1.0530943E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 93 iSCC Total electronic Diff electronic SCC error 1 -0.21891319E+03 0.00000000E+00 0.14059940E-03 2 -0.21891332E+03 -0.12256709E-03 0.94992699E-04 3 -0.21891332E+03 -0.31656100E-08 0.16916534E-04 4 -0.21891332E+03 -0.16798651E-08 0.39230561E-05 Total Energy: -216.3922484306 H -5888.3327 eV Extrapolated to 0K: -216.3922484306 H -5888.3327 eV Total Mermin free energy: -216.3922484306 H -5888.3327 eV Force related energy: -216.3922484306 H -5888.3327 eV Volume: 0.305708E+05 au^3 0.453012E+04 A^3 Pressure: 0.160868E-06 au 0.473290E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639225E+02 H energy change -1.2910695E-06 H gradient norm 6.2035066E-04 H/a0 max. gradient 1.6562917E-04 H/a0 step length 2.4175969E-02 a0 max. step 4.3796565E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 94 iSCC Total electronic Diff electronic SCC error 1 -0.21891332E+03 0.00000000E+00 0.67748506E-04 2 -0.21891338E+03 -0.59454780E-04 0.42248956E-04 3 -0.21891338E+03 -0.75922912E-09 0.12034910E-04 4 -0.21891338E+03 -0.39264592E-09 0.27266979E-05 Total Energy: -216.3922489606 H -5888.3327 eV Extrapolated to 0K: -216.3922489606 H -5888.3327 eV Total Mermin free energy: -216.3922489606 H -5888.3327 eV Force related energy: -216.3922489606 H -5888.3327 eV Volume: 0.305708E+05 au^3 0.453013E+04 A^3 Pressure: 0.165166E-06 au 0.485935E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639225E+02 H energy change -5.3004794E-07 H gradient norm 5.5923048E-04 H/a0 max. gradient 1.2850818E-04 H/a0 step length 1.3888229E-03 a0 max. step 3.8381373E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 95 iSCC Total electronic Diff electronic SCC error 1 -0.21891338E+03 0.00000000E+00 0.16415119E-03 2 -0.21891340E+03 -0.25490685E-04 0.10174878E-03 3 -0.21891340E+03 -0.39247539E-08 0.25142802E-04 4 -0.21891340E+03 -0.20008883E-08 0.68896268E-05 Total Energy: -216.3922499689 H -5888.3327 eV Extrapolated to 0K: -216.3922499689 H -5888.3327 eV Total Mermin free energy: -216.3922499689 H -5888.3327 eV Force related energy: -216.3922499689 H -5888.3327 eV Volume: 0.305711E+05 au^3 0.453017E+04 A^3 Pressure: 0.161832E-06 au 0.476125E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639225E+02 H energy change -1.0082163E-06 H gradient norm 5.2382943E-04 H/a0 max. gradient 1.1179194E-04 H/a0 step length 4.3402476E-03 a0 max. step 1.1500223E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 96 iSCC Total electronic Diff electronic SCC error 1 -0.21891340E+03 0.00000000E+00 0.74283342E-04 2 -0.21891340E+03 -0.24373181E-05 0.45832869E-04 3 -0.21891340E+03 -0.64122219E-09 0.79337427E-05 Total Energy: -216.3922504258 H -5888.3327 eV Extrapolated to 0K: -216.3922504258 H -5888.3327 eV Total Mermin free energy: -216.3922504258 H -5888.3327 eV Force related energy: -216.3922504258 H -5888.3327 eV Volume: 0.305713E+05 au^3 0.453021E+04 A^3 Pressure: 0.157519E-06 au 0.463436E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1639225E+02 H energy change -4.5695265E-07 H gradient norm 5.1408621E-04 H/a0 max. gradient 9.5564152E-05 H/a0 step length 2.9094081E-03 a0 max. step 7.0086112E-04 a0 Geometry converged -------------------------------------------------------------------------------- DFTB+ running times cpu [s] wall clock [s] -------------------------------------------------------------------------------- Global initialisation + 0.02 ( 0.0%) 10.36 ( 0.8%) Pre-SCC initialisation + 1039.24 ( 79.5%) 1046.13 ( 76.4%) SCC + 222.20 ( 17.0%) 249.68 ( 18.2%) Post-SCC processing + 45.51 ( 3.5%) 60.17 ( 4.4%) -------------------------------------------------------------------------------- Missing + 0.03 ( 0.0%) 2.06 ( 0.2%) Total = 1307.00 (100.0%) 1368.39 (100.0%) --------------------------------------------------------------------------------