|=============================================================================== | | 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: 215593508 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: 0.005152 0.005151 0.005153 2: -0.005150 -0.005153 0.015449 3: -0.005146 0.015449 -0.005153 4: -0.015448 0.005145 0.005144 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 0.95979995E+00 2 -0.21935494E+03 -0.21935494E+03 0.68985334E+00 3 -0.21947688E+03 -0.12193831E+00 0.16211962E+00 4 -0.21955506E+03 -0.78177703E-01 0.65125140E-01 5 -0.21956321E+03 -0.81521680E-02 0.26831468E-01 6 -0.21956598E+03 -0.27749600E-02 0.16233036E-01 7 -0.21956611E+03 -0.12488283E-03 0.40613953E-02 8 -0.21956612E+03 -0.73259034E-05 0.29022817E-02 9 -0.21956612E+03 -0.10943389E-05 0.58631260E-03 10 -0.21956612E+03 -0.54932357E-06 0.19106323E-03 11 -0.21956612E+03 -0.30620413E-07 0.71554782E-04 12 -0.21956612E+03 -0.64655126E-08 0.18666667E-04 13 -0.21956612E+03 -0.12757084E-08 0.35595353E-05 Total Energy: -215.9765999254 H -5877.0223 eV Extrapolated to 0K: -215.9765999254 H -5877.0223 eV Total Mermin free energy: -215.9765999254 H -5877.0223 eV Force related energy: -215.9765999254 H -5877.0223 eV Volume: 0.285952E+05 au^3 0.423738E+04 A^3 Pressure: 0.113654E-03 au 0.334381E+10 Pa >> Charges saved for restart in charges.bin total energy -2.1597660E+02 H energy change -2.1597660E+02 H gradient norm 7.6184449E-01 H/a0 max. gradient 2.6485760E-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 -0.21956612E+03 0.00000000E+00 0.13120493E+00 2 -0.21928343E+03 0.28269352E+00 0.82319390E-01 3 -0.21928450E+03 -0.10719475E-02 0.19510141E-01 4 -0.21928504E+03 -0.53812219E-03 0.53794808E-02 5 -0.21928508E+03 -0.41761575E-04 0.13455684E-02 6 -0.21928508E+03 -0.33976885E-05 0.90279065E-03 7 -0.21928508E+03 -0.45039823E-06 0.14744558E-03 8 -0.21928508E+03 -0.82689155E-07 0.42247720E-04 9 -0.21928508E+03 -0.50433187E-08 0.13279965E-04 10 -0.21928508E+03 -0.34384584E-09 0.63077786E-05 Total Energy: -216.1843396656 H -5882.6752 eV Extrapolated to 0K: -216.1843396656 H -5882.6752 eV Total Mermin free energy: -216.1843396656 H -5882.6752 eV Force related energy: -216.1843396656 H -5882.6752 eV Volume: 0.288727E+05 au^3 0.427849E+04 A^3 Pressure: 0.739106E-04 au 0.217452E+10 Pa >> Charges saved for restart in charges.bin total energy -2.1618434E+02 H energy change -2.0773974E-01 H gradient norm 3.9786513E-01 H/a0 max. gradient 1.2456446E-01 H/a0 step length 5.3983027E-01 a0 max. step 1.8767367E-01 a0 -------------------------------------------------------------------------------- *** Geometry step: 2 iSCC Total electronic Diff electronic SCC error 1 -0.21928508E+03 0.00000000E+00 0.11555779E+00 2 -0.21934498E+03 -0.59899844E-01 0.76529935E-01 3 -0.21934549E+03 -0.51245740E-03 0.12493392E-01 4 -0.21934576E+03 -0.27075391E-03 0.30269772E-02 5 -0.21934578E+03 -0.16616367E-04 0.93757442E-03 6 -0.21934578E+03 -0.11820204E-05 0.63246439E-03 7 -0.21934578E+03 -0.51132190E-07 0.18311598E-03 8 -0.21934578E+03 -0.31361878E-07 0.65375662E-04 9 -0.21934578E+03 -0.51473421E-08 0.13647939E-04 10 -0.21934578E+03 -0.23882762E-09 0.13156220E-04 11 -0.21934578E+03 -0.31462832E-10 0.12980297E-05 Total Energy: -216.2491269487 H -5884.4381 eV Extrapolated to 0K: -216.2491269487 H -5884.4381 eV Total Mermin free energy: -216.2491269487 H -5884.4381 eV Force related energy: -216.2491269487 H -5884.4381 eV Volume: 0.288535E+05 au^3 0.427565E+04 A^3 Pressure: 0.770353E-04 au 0.226646E+10 Pa >> Charges saved for restart in charges.bin total energy -2.1624913E+02 H energy change -6.4787283E-02 H gradient norm 4.9273997E-01 H/a0 max. gradient 1.8084123E-01 H/a0 step length 4.2900976E-01 a0 max. step 8.8415830E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 3 iSCC Total electronic Diff electronic SCC error 1 -0.21934578E+03 0.00000000E+00 0.12334199E+00 2 -0.21893527E+03 0.41050709E+00 0.84851776E-01 3 -0.21893572E+03 -0.44417274E-03 0.97126316E-02 4 -0.21893601E+03 -0.29158253E-03 0.26716326E-02 5 -0.21893603E+03 -0.17375722E-04 0.12822290E-02 6 -0.21893603E+03 -0.66360676E-06 0.63771088E-03 7 -0.21893603E+03 -0.90399396E-07 0.11912706E-03 8 -0.21893603E+03 -0.15458795E-07 0.57885937E-04 9 -0.21893603E+03 -0.26991813E-08 0.19596124E-04 10 -0.21893603E+03 -0.91546326E-10 0.10051100E-04 11 -0.21893603E+03 -0.43570481E-10 0.24753027E-05 Total Energy: -216.2641815062 H -5884.8478 eV Extrapolated to 0K: -216.2641815062 H -5884.8478 eV Total Mermin free energy: -216.2641815062 H -5884.8478 eV Force related energy: -216.2641815062 H -5884.8478 eV Volume: 0.292780E+05 au^3 0.433856E+04 A^3 Pressure: 0.289272E-04 au 0.851068E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1626418E+02 H energy change -1.5054557E-02 H gradient norm 3.9003423E-01 H/a0 max. gradient 1.2612473E-01 H/a0 step length 4.0563012E-01 a0 max. step 1.1012949E-01 a0 -------------------------------------------------------------------------------- *** Geometry step: 4 iSCC Total electronic Diff electronic SCC error 1 -0.21893603E+03 0.00000000E+00 0.98860513E-01 2 -0.21895892E+03 -0.22896239E-01 0.61814346E-01 3 -0.21895958E+03 -0.65090521E-03 0.14286685E-01 4 -0.21895983E+03 -0.25302999E-03 0.23103862E-02 5 -0.21895985E+03 -0.16801379E-04 0.66516326E-03 6 -0.21895985E+03 -0.11719478E-05 0.38325497E-03 7 -0.21895985E+03 -0.74696686E-07 0.15017914E-03 8 -0.21895985E+03 -0.11527590E-07 0.40217931E-04 9 -0.21895985E+03 -0.20713458E-08 0.14596762E-04 10 -0.21895985E+03 -0.12025225E-09 0.64627727E-05 Total Energy: -216.2974196692 H -5885.7523 eV Extrapolated to 0K: -216.2974196692 H -5885.7523 eV Total Mermin free energy: -216.2974196692 H -5885.7523 eV Force related energy: -216.2974196692 H -5885.7523 eV Volume: 0.291579E+05 au^3 0.432075E+04 A^3 Pressure: 0.332908E-04 au 0.979449E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1629742E+02 H energy change -3.3238163E-02 H gradient norm 1.1550122E-01 H/a0 max. gradient 3.0287663E-02 H/a0 step length 1.7182227E-01 a0 max. step 4.8641858E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 5 iSCC Total electronic Diff electronic SCC error 1 -0.21895985E+03 0.00000000E+00 0.39935949E-01 2 -0.21903101E+03 -0.71162022E-01 0.23722929E-01 3 -0.21903110E+03 -0.93735074E-04 0.43546847E-02 4 -0.21903113E+03 -0.31537750E-04 0.11714485E-02 5 -0.21903114E+03 -0.17834782E-05 0.31181549E-03 6 -0.21903114E+03 -0.87155684E-07 0.14306739E-03 7 -0.21903114E+03 -0.21821052E-08 0.37144205E-04 8 -0.21903114E+03 -0.23312623E-08 0.11744251E-04 9 -0.21903114E+03 -0.19014124E-09 0.31482035E-05 Total Energy: -216.3048058883 H -5885.9532 eV Extrapolated to 0K: -216.3048058883 H -5885.9532 eV Total Mermin free energy: -216.3048058883 H -5885.9532 eV Force related energy: -216.3048058883 H -5885.9532 eV Volume: 0.290996E+05 au^3 0.431212E+04 A^3 Pressure: 0.396063E-04 au 0.116526E+10 Pa >> Charges saved for restart in charges.bin total energy -2.1630481E+02 H energy change -7.3862192E-03 H gradient norm 1.2552890E-01 H/a0 max. gradient 5.1610745E-02 H/a0 step length 1.2217616E-01 a0 max. step 3.1444859E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 6 iSCC Total electronic Diff electronic SCC error 1 -0.21903114E+03 0.00000000E+00 0.27899968E-01 2 -0.21903500E+03 -0.38677472E-02 0.17601188E-01 3 -0.21903509E+03 -0.89081616E-04 0.53077976E-02 4 -0.21903513E+03 -0.37433025E-04 0.91089042E-03 5 -0.21903513E+03 -0.35224417E-05 0.35889744E-03 6 -0.21903513E+03 -0.18853709E-06 0.15296838E-03 7 -0.21903513E+03 -0.57529519E-08 0.47182122E-04 8 -0.21903513E+03 -0.52639848E-08 0.19827543E-04 9 -0.21903513E+03 -0.43186787E-09 0.67192987E-05 Total Energy: -216.3088060713 H -5886.0621 eV Extrapolated to 0K: -216.3088060713 H -5886.0621 eV Total Mermin free energy: -216.3088060713 H -5886.0621 eV Force related energy: -216.3088060713 H -5886.0621 eV Volume: 0.291206E+05 au^3 0.431522E+04 A^3 Pressure: 0.375093E-04 au 0.110356E+10 Pa >> Charges saved for restart in charges.bin total energy -2.1630881E+02 H energy change -4.0001829E-03 H gradient norm 2.8639887E-01 H/a0 max. gradient 9.2440722E-02 H/a0 step length 2.7932665E-01 a0 max. step 7.7768523E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 7 iSCC Total electronic Diff electronic SCC error 1 -0.21903513E+03 0.00000000E+00 0.27855854E-01 2 -0.21899501E+03 0.40127091E-01 0.15833285E-01 3 -0.21899508E+03 -0.74749968E-04 0.41791377E-02 4 -0.21899511E+03 -0.23921205E-04 0.83165708E-03 5 -0.21899511E+03 -0.18519649E-05 0.18436425E-03 6 -0.21899511E+03 -0.19742282E-06 0.98243018E-04 7 -0.21899511E+03 -0.55187002E-08 0.23516244E-04 8 -0.21899511E+03 -0.24361952E-08 0.92275682E-05 Total Energy: -216.3227725276 H -5886.4421 eV Extrapolated to 0K: -216.3227725276 H -5886.4421 eV Total Mermin free energy: -216.3227725276 H -5886.4421 eV Force related energy: -216.3227725276 H -5886.4421 eV Volume: 0.291560E+05 au^3 0.432047E+04 A^3 Pressure: 0.313768E-04 au 0.923137E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1632277E+02 H energy change -1.3966456E-02 H gradient norm 1.1450970E-01 H/a0 max. gradient 3.8365120E-02 H/a0 step length 1.4088321E-01 a0 max. step 3.9204389E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 8 iSCC Total electronic Diff electronic SCC error 1 -0.21899511E+03 0.00000000E+00 0.24593270E-01 2 -0.21897124E+03 0.23865463E-01 0.18088740E-01 3 -0.21897133E+03 -0.91091074E-04 0.63477189E-02 4 -0.21897137E+03 -0.31947254E-04 0.12329169E-02 5 -0.21897137E+03 -0.27739682E-05 0.26957392E-03 6 -0.21897137E+03 -0.28589122E-06 0.16286949E-03 7 -0.21897137E+03 -0.81584233E-08 0.49561153E-04 8 -0.21897137E+03 -0.32505056E-08 0.15662980E-04 9 -0.21897137E+03 -0.32466119E-09 0.39129790E-05 Total Energy: -216.3327449372 H -5886.7135 eV Extrapolated to 0K: -216.3327449372 H -5886.7135 eV Total Mermin free energy: -216.3327449372 H -5886.7135 eV Force related energy: -216.3327449372 H -5886.7135 eV Volume: 0.292006E+05 au^3 0.432708E+04 A^3 Pressure: 0.259417E-04 au 0.763230E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1633274E+02 H energy change -9.9724096E-03 H gradient norm 7.2821680E-02 H/a0 max. gradient 2.6054676E-02 H/a0 step length 2.6921647E-01 a0 max. step 8.5179310E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 9 iSCC Total electronic Diff electronic SCC error 1 -0.21897137E+03 0.00000000E+00 0.12412607E-01 2 -0.21895432E+03 0.17043574E-01 0.92255120E-02 3 -0.21895435E+03 -0.26375739E-04 0.33840588E-02 4 -0.21895436E+03 -0.11719240E-04 0.96962815E-03 5 -0.21895436E+03 -0.93756378E-06 0.19337063E-03 6 -0.21895436E+03 -0.15031338E-06 0.11282012E-03 7 -0.21895436E+03 -0.25912641E-08 0.34668537E-04 8 -0.21895436E+03 -0.88061824E-09 0.13977093E-04 9 -0.21895436E+03 -0.13372414E-09 0.20654783E-05 Total Energy: -216.3389958795 H -5886.8836 eV Extrapolated to 0K: -216.3389958795 H -5886.8836 eV Total Mermin free energy: -216.3389958795 H -5886.8836 eV Force related energy: -216.3389958795 H -5886.8836 eV Volume: 0.292391E+05 au^3 0.433278E+04 A^3 Pressure: 0.217745E-04 au 0.640628E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1633900E+02 H energy change -6.2509423E-03 H gradient norm 7.9401426E-02 H/a0 max. gradient 2.2289308E-02 H/a0 step length 2.7530188E-01 a0 max. step 9.1391552E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 10 iSCC Total electronic Diff electronic SCC error 1 -0.21895436E+03 0.00000000E+00 0.97101298E-02 2 -0.21895197E+03 0.23983938E-02 0.60040496E-02 3 -0.21895198E+03 -0.15293776E-04 0.23093702E-02 4 -0.21895199E+03 -0.71871717E-05 0.72027722E-03 5 -0.21895199E+03 -0.51302732E-06 0.13731038E-03 6 -0.21895199E+03 -0.90197148E-07 0.81114249E-04 7 -0.21895199E+03 -0.16430306E-08 0.30418494E-04 8 -0.21895199E+03 -0.52042992E-09 0.11058413E-04 9 -0.21895199E+03 -0.73413275E-10 0.17922620E-05 Total Energy: -216.3435754951 H -5887.0082 eV Extrapolated to 0K: -216.3435754951 H -5887.0082 eV Total Mermin free energy: -216.3435754951 H -5887.0082 eV Force related energy: -216.3435754951 H -5887.0082 eV Volume: 0.292661E+05 au^3 0.433679E+04 A^3 Pressure: 0.196418E-04 au 0.577881E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1634358E+02 H energy change -4.5796156E-03 H gradient norm 8.0779742E-02 H/a0 max. gradient 3.2440438E-02 H/a0 step length 2.7020250E-01 a0 max. step 8.9211442E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 11 iSCC Total electronic Diff electronic SCC error 1 -0.21895199E+03 0.00000000E+00 0.11148841E-01 2 -0.21895637E+03 -0.43776343E-02 0.74890719E-02 3 -0.21895638E+03 -0.14685340E-04 0.16056412E-02 4 -0.21895639E+03 -0.82501446E-05 0.39134236E-03 5 -0.21895639E+03 -0.56343436E-06 0.97332950E-04 6 -0.21895639E+03 -0.66801675E-07 0.75042801E-04 7 -0.21895639E+03 -0.18644926E-08 0.27495107E-04 8 -0.21895639E+03 -0.65071504E-09 0.84906386E-05 Total Energy: -216.3445031383 H -5887.0335 eV Extrapolated to 0K: -216.3445031383 H -5887.0335 eV Total Mermin free energy: -216.3445031383 H -5887.0335 eV Force related energy: -216.3445031383 H -5887.0335 eV Volume: 0.292930E+05 au^3 0.434077E+04 A^3 Pressure: 0.186640E-04 au 0.549114E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1634450E+02 H energy change -9.2764319E-04 H gradient norm 1.5470984E-01 H/a0 max. gradient 5.4139833E-02 H/a0 step length 3.1777916E-01 a0 max. step 1.0430022E-01 a0 -------------------------------------------------------------------------------- *** Geometry step: 12 iSCC Total electronic Diff electronic SCC error 1 -0.21895639E+03 0.00000000E+00 0.98496229E-02 2 -0.21896474E+03 -0.83533088E-02 0.66182459E-02 3 -0.21896475E+03 -0.50702097E-05 0.10093445E-02 4 -0.21896475E+03 -0.33180022E-05 0.33732160E-03 5 -0.21896475E+03 -0.18663769E-06 0.85723233E-04 6 -0.21896475E+03 -0.15084197E-07 0.37365415E-04 7 -0.21896475E+03 -0.54350835E-09 0.84669735E-05 Total Energy: -216.3491741048 H -5887.1606 eV Extrapolated to 0K: -216.3491741048 H -5887.1606 eV Total Mermin free energy: -216.3491741048 H -5887.1606 eV Force related energy: -216.3491741048 H -5887.1606 eV Volume: 0.292960E+05 au^3 0.434122E+04 A^3 Pressure: 0.191155E-04 au 0.562397E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1634917E+02 H energy change -4.6709665E-03 H gradient norm 4.3494308E-02 H/a0 max. gradient 9.7301735E-03 H/a0 step length 7.0595835E-02 a0 max. step 1.9501448E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 13 iSCC Total electronic Diff electronic SCC error 1 -0.21896475E+03 0.00000000E+00 0.12064967E-01 2 -0.21896927E+03 -0.45231435E-02 0.69726826E-02 3 -0.21896929E+03 -0.10269676E-04 0.11699600E-02 4 -0.21896929E+03 -0.43030986E-05 0.38331724E-03 5 -0.21896929E+03 -0.28720436E-06 0.90399128E-04 6 -0.21896929E+03 -0.19902728E-07 0.57763885E-04 7 -0.21896929E+03 -0.90903995E-09 0.12736043E-04 8 -0.21896929E+03 -0.36180836E-09 0.35208639E-05 Total Energy: -216.3511779446 H -5887.2151 eV Extrapolated to 0K: -216.3511779446 H -5887.2151 eV Total Mermin free energy: -216.3511779446 H -5887.2151 eV Force related energy: -216.3511779446 H -5887.2151 eV Volume: 0.293104E+05 au^3 0.434335E+04 A^3 Pressure: 0.192993E-04 au 0.567806E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1635118E+02 H energy change -2.0038398E-03 H gradient norm 4.3493839E-02 H/a0 max. gradient 1.7245062E-02 H/a0 step length 7.7911054E-02 a0 max. step 2.2736406E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 14 iSCC Total electronic Diff electronic SCC error 1 -0.21896929E+03 0.00000000E+00 0.15872829E-01 2 -0.21897039E+03 -0.10960855E-02 0.10446595E-01 3 -0.21897040E+03 -0.18864138E-04 0.15374643E-02 4 -0.21897041E+03 -0.94048555E-05 0.53453120E-03 5 -0.21897041E+03 -0.48940402E-06 0.10837309E-03 6 -0.21897041E+03 -0.40430763E-07 0.68950245E-04 7 -0.21897041E+03 -0.15510864E-08 0.14001355E-04 8 -0.21897041E+03 -0.70946271E-09 0.40326241E-05 Total Energy: -216.3537829846 H -5887.2860 eV Extrapolated to 0K: -216.3537829846 H -5887.2860 eV Total Mermin free energy: -216.3537829846 H -5887.2860 eV Force related energy: -216.3537829846 H -5887.2860 eV Volume: 0.293570E+05 au^3 0.435025E+04 A^3 Pressure: 0.188829E-04 au 0.555555E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1635378E+02 H energy change -2.6050400E-03 H gradient norm 4.7134013E-02 H/a0 max. gradient 1.8751424E-02 H/a0 step length 1.7219736E-01 a0 max. step 5.1856374E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 15 iSCC Total electronic Diff electronic SCC error 1 -0.21897041E+03 0.00000000E+00 0.67179513E-02 2 -0.21896760E+03 0.28188438E-02 0.36689210E-02 3 -0.21896760E+03 -0.61722375E-05 0.57679104E-03 4 -0.21896760E+03 -0.26281274E-05 0.19650767E-03 5 -0.21896760E+03 -0.13803381E-06 0.45840779E-04 6 -0.21896760E+03 -0.91208392E-08 0.28438693E-04 7 -0.21896760E+03 -0.49959681E-09 0.50721691E-05 Total Energy: -216.3555057590 H -5887.3329 eV Extrapolated to 0K: -216.3555057590 H -5887.3329 eV Total Mermin free energy: -216.3555057590 H -5887.3329 eV Force related energy: -216.3555057590 H -5887.3329 eV Volume: 0.294088E+05 au^3 0.435794E+04 A^3 Pressure: 0.181048E-04 au 0.532661E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1635551E+02 H energy change -1.7227744E-03 H gradient norm 3.9447715E-02 H/a0 max. gradient 9.8441042E-03 H/a0 step length 1.5912941E-01 a0 max. step 5.5848386E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 16 iSCC Total electronic Diff electronic SCC error 1 -0.21896760E+03 0.00000000E+00 0.43936203E-02 2 -0.21896813E+03 -0.52788190E-03 0.29569517E-02 3 -0.21896813E+03 -0.16790644E-05 0.58337973E-03 4 -0.21896814E+03 -0.11070446E-05 0.15591861E-03 5 -0.21896814E+03 -0.48969525E-07 0.51181123E-04 6 -0.21896814E+03 -0.47699587E-08 0.25509631E-04 7 -0.21896814E+03 -0.16777335E-09 0.77082034E-05 Total Energy: -216.3575669950 H -5887.3889 eV Extrapolated to 0K: -216.3575669950 H -5887.3889 eV Total Mermin free energy: -216.3575669950 H -5887.3889 eV Force related energy: -216.3575669950 H -5887.3889 eV Volume: 0.294802E+05 au^3 0.436852E+04 A^3 Pressure: 0.175669E-04 au 0.516836E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1635757E+02 H energy change -2.0612360E-03 H gradient norm 3.4366901E-02 H/a0 max. gradient 6.4048175E-03 H/a0 step length 2.0206661E-01 a0 max. step 6.9147030E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 17 iSCC Total electronic Diff electronic SCC error 1 -0.21896814E+03 0.00000000E+00 0.69453891E-02 2 -0.21896854E+03 -0.40373338E-03 0.49714050E-02 3 -0.21896854E+03 -0.21682023E-05 0.57381032E-03 4 -0.21896854E+03 -0.13264183E-05 0.26699425E-03 5 -0.21896854E+03 -0.10221663E-06 0.94267732E-04 6 -0.21896854E+03 -0.81781764E-08 0.37466943E-04 7 -0.21896854E+03 -0.45528736E-09 0.11229090E-04 8 -0.21896854E+03 -0.11871748E-09 0.34078714E-05 Total Energy: -216.3595078563 H -5887.4418 eV Extrapolated to 0K: -216.3595078563 H -5887.4418 eV Total Mermin free energy: -216.3595078563 H -5887.4418 eV Force related energy: -216.3595078563 H -5887.4418 eV Volume: 0.295541E+05 au^3 0.437946E+04 A^3 Pressure: 0.169982E-04 au 0.500105E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1635951E+02 H energy change -1.9408613E-03 H gradient norm 3.9469559E-02 H/a0 max. gradient 1.0873491E-02 H/a0 step length 2.1019009E-01 a0 max. step 7.1275626E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 18 iSCC Total electronic Diff electronic SCC error 1 -0.21896854E+03 0.00000000E+00 0.11494361E-01 2 -0.21897518E+03 -0.66364055E-02 0.69681102E-02 3 -0.21897519E+03 -0.94151864E-05 0.10904021E-02 4 -0.21897519E+03 -0.50236608E-05 0.32326283E-03 5 -0.21897519E+03 -0.22968055E-06 0.12583661E-03 6 -0.21897519E+03 -0.24902079E-07 0.67648876E-04 7 -0.21897519E+03 -0.10691110E-08 0.15142819E-04 8 -0.21897519E+03 -0.39375436E-09 0.50668568E-05 Total Energy: -216.3613603700 H -5887.4922 eV Extrapolated to 0K: -216.3613603700 H -5887.4922 eV Total Mermin free energy: -216.3613603700 H -5887.4922 eV Force related energy: -216.3613603700 H -5887.4922 eV Volume: 0.296225E+05 au^3 0.438961E+04 A^3 Pressure: 0.170880E-04 au 0.502745E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1636136E+02 H energy change -1.8525136E-03 H gradient norm 4.1316535E-02 H/a0 max. gradient 1.2539524E-02 H/a0 step length 1.9335978E-01 a0 max. step 6.8424364E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 19 iSCC Total electronic Diff electronic SCC error 1 -0.21897519E+03 0.00000000E+00 0.63280251E-02 2 -0.21896800E+03 0.71929079E-02 0.39442248E-02 3 -0.21896801E+03 -0.52931525E-05 0.83998583E-03 4 -0.21896801E+03 -0.27174341E-05 0.34583116E-03 5 -0.21896801E+03 -0.15669175E-06 0.81520824E-04 6 -0.21896801E+03 -0.16458358E-07 0.45037947E-04 7 -0.21896801E+03 -0.46176751E-09 0.11185341E-04 8 -0.21896801E+03 -0.22464519E-09 0.39695817E-05 Total Energy: -216.3628477971 H -5887.5326 eV Extrapolated to 0K: -216.3628477971 H -5887.5326 eV Total Mermin free energy: -216.3628477971 H -5887.5326 eV Force related energy: -216.3628477971 H -5887.5326 eV Volume: 0.296946E+05 au^3 0.440028E+04 A^3 Pressure: 0.157212E-04 au 0.462533E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1636285E+02 H energy change -1.4874272E-03 H gradient norm 3.2015947E-02 H/a0 max. gradient 7.3117122E-03 H/a0 step length 2.2044422E-01 a0 max. step 7.2956941E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 20 iSCC Total electronic Diff electronic SCC error 1 -0.21896801E+03 0.00000000E+00 0.75892729E-02 2 -0.21896942E+03 -0.14102124E-02 0.48584408E-02 3 -0.21896942E+03 -0.41637934E-05 0.53258676E-03 4 -0.21896943E+03 -0.25864341E-05 0.17366834E-03 5 -0.21896943E+03 -0.66656327E-07 0.60805418E-04 6 -0.21896943E+03 -0.65716961E-08 0.37027613E-04 7 -0.21896943E+03 -0.26858515E-09 0.50775273E-05 Total Energy: -216.3641664582 H -5887.5685 eV Extrapolated to 0K: -216.3641664582 H -5887.5685 eV Total Mermin free energy: -216.3641664582 H -5887.5685 eV Force related energy: -216.3641664582 H -5887.5685 eV Volume: 0.297412E+05 au^3 0.440719E+04 A^3 Pressure: 0.152437E-04 au 0.448486E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1636417E+02 H energy change -1.3186611E-03 H gradient norm 2.9410970E-02 H/a0 max. gradient 8.3123625E-03 H/a0 step length 1.4670055E-01 a0 max. step 4.3085968E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 21 iSCC Total electronic Diff electronic SCC error 1 -0.21896943E+03 0.00000000E+00 0.70252818E-02 2 -0.21895945E+03 0.99748654E-02 0.45093396E-02 3 -0.21895946E+03 -0.38093004E-05 0.74794751E-03 4 -0.21895946E+03 -0.16938305E-05 0.21290056E-03 5 -0.21895946E+03 -0.90895014E-07 0.58356958E-04 6 -0.21895946E+03 -0.53167639E-08 0.34668545E-04 7 -0.21895946E+03 -0.26156499E-09 0.64784478E-05 Total Energy: -216.3651983112 H -5887.5966 eV Extrapolated to 0K: -216.3651983112 H -5887.5966 eV Total Mermin free energy: -216.3651983112 H -5887.5966 eV Force related energy: -216.3651983112 H -5887.5966 eV Volume: 0.297891E+05 au^3 0.441430E+04 A^3 Pressure: 0.136793E-04 au 0.402459E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1636520E+02 H energy change -1.0318530E-03 H gradient norm 2.7330289E-02 H/a0 max. gradient 8.3118151E-03 H/a0 step length 1.2970601E-01 a0 max. step 3.9520338E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 22 iSCC Total electronic Diff electronic SCC error 1 -0.21895946E+03 0.00000000E+00 0.99799101E-02 2 -0.21894832E+03 0.11137449E-01 0.57602545E-02 3 -0.21894833E+03 -0.72999597E-05 0.11728314E-02 4 -0.21894833E+03 -0.30144014E-05 0.22249096E-03 5 -0.21894833E+03 -0.18309112E-06 0.10582872E-03 6 -0.21894833E+03 -0.12102504E-07 0.72062451E-04 7 -0.21894833E+03 -0.53736926E-09 0.15761866E-04 8 -0.21894833E+03 -0.23683810E-09 0.39146054E-05 Total Energy: -216.3663163517 H -5887.6270 eV Extrapolated to 0K: -216.3663163517 H -5887.6270 eV Total Mermin free energy: -216.3663163517 H -5887.6270 eV Force related energy: -216.3663163517 H -5887.6270 eV Volume: 0.298481E+05 au^3 0.442304E+04 A^3 Pressure: 0.118161E-04 au 0.347641E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1636632E+02 H energy change -1.1180405E-03 H gradient norm 2.6047761E-02 H/a0 max. gradient 6.1184827E-03 H/a0 step length 1.4648995E-01 a0 max. step 3.6720619E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 23 iSCC Total electronic Diff electronic SCC error 1 -0.21894833E+03 0.00000000E+00 0.53014113E-02 2 -0.21894060E+03 0.77263734E-02 0.35937880E-02 3 -0.21894061E+03 -0.29218943E-05 0.62325197E-03 4 -0.21894061E+03 -0.13558665E-05 0.20864670E-03 5 -0.21894061E+03 -0.88094055E-07 0.83520406E-04 6 -0.21894061E+03 -0.77916411E-08 0.46330258E-04 7 -0.21894061E+03 -0.29061198E-09 0.12166406E-04 8 -0.21894061E+03 -0.63067773E-10 0.31033163E-05 Total Energy: -216.3673431470 H -5887.6550 eV Extrapolated to 0K: -216.3673431470 H -5887.6550 eV Total Mermin free energy: -216.3673431470 H -5887.6550 eV Force related energy: -216.3673431470 H -5887.6550 eV Volume: 0.299120E+05 au^3 0.443250E+04 A^3 Pressure: 0.102894E-04 au 0.302724E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1636734E+02 H energy change -1.0267953E-03 H gradient norm 2.7271776E-02 H/a0 max. gradient 5.2613091E-03 H/a0 step length 1.5255159E-01 a0 max. step 3.3344114E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 24 iSCC Total electronic Diff electronic SCC error 1 -0.21894061E+03 0.00000000E+00 0.52406712E-02 2 -0.21893559E+03 0.50215859E-02 0.36441379E-02 3 -0.21893559E+03 -0.29703217E-05 0.70737032E-03 4 -0.21893559E+03 -0.14729853E-05 0.26084623E-03 5 -0.21893559E+03 -0.14916094E-06 0.93038171E-04 6 -0.21893559E+03 -0.13054603E-07 0.52928527E-04 7 -0.21893559E+03 -0.36817482E-09 0.12554838E-04 8 -0.21893559E+03 -0.12929036E-09 0.31631885E-05 Total Energy: -216.3687640623 H -5887.6936 eV Extrapolated to 0K: -216.3687640623 H -5887.6936 eV Total Mermin free energy: -216.3687640623 H -5887.6936 eV Force related energy: -216.3687640623 H -5887.6936 eV Volume: 0.300050E+05 au^3 0.444628E+04 A^3 Pressure: 0.866844E-05 au 0.255034E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1636876E+02 H energy change -1.4209153E-03 H gradient norm 2.8055085E-02 H/a0 max. gradient 5.2200571E-03 H/a0 step length 2.2334542E-01 a0 max. step 4.2735229E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 25 iSCC Total electronic Diff electronic SCC error 1 -0.21893559E+03 0.00000000E+00 0.42980902E-02 2 -0.21893629E+03 -0.69920272E-03 0.30213619E-02 3 -0.21893629E+03 -0.14379303E-05 0.60335952E-03 4 -0.21893629E+03 -0.85960866E-06 0.10807356E-03 5 -0.21893629E+03 -0.11345440E-06 0.47028654E-04 6 -0.21893629E+03 -0.42594763E-08 0.15385671E-04 7 -0.21893629E+03 -0.15259616E-09 0.29555034E-05 Total Energy: -216.3699000361 H -5887.7245 eV Extrapolated to 0K: -216.3699000361 H -5887.7245 eV Total Mermin free energy: -216.3699000361 H -5887.7245 eV Force related energy: -216.3699000361 H -5887.7245 eV Volume: 0.300902E+05 au^3 0.445891E+04 A^3 Pressure: 0.775153E-05 au 0.228058E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1636990E+02 H energy change -1.1359738E-03 H gradient norm 2.3517131E-02 H/a0 max. gradient 5.5923883E-03 H/a0 step length 2.0987580E-01 a0 max. step 4.0367612E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 26 iSCC Total electronic Diff electronic SCC error 1 -0.21893629E+03 0.00000000E+00 0.38916913E-02 2 -0.21893945E+03 -0.31557262E-02 0.26789163E-02 3 -0.21893945E+03 -0.15022079E-05 0.54148416E-03 4 -0.21893945E+03 -0.75532074E-06 0.13975107E-03 5 -0.21893945E+03 -0.77365087E-07 0.34929982E-04 6 -0.21893945E+03 -0.61949095E-08 0.13057580E-04 7 -0.21893945E+03 -0.14850343E-09 0.33695718E-05 Total Energy: -216.3705571261 H -5887.7424 eV Extrapolated to 0K: -216.3705571261 H -5887.7424 eV Total Mermin free energy: -216.3705571261 H -5887.7424 eV Force related energy: -216.3705571261 H -5887.7424 eV Volume: 0.301450E+05 au^3 0.446703E+04 A^3 Pressure: 0.744270E-05 au 0.218972E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1637056E+02 H energy change -6.5708999E-04 H gradient norm 1.7775946E-02 H/a0 max. gradient 4.1937259E-03 H/a0 step length 1.3923367E-01 a0 max. step 2.8879829E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 27 iSCC Total electronic Diff electronic SCC error 1 -0.21893945E+03 0.00000000E+00 0.37119957E-02 2 -0.21894118E+03 -0.17335208E-02 0.24927434E-02 3 -0.21894119E+03 -0.13579548E-05 0.40083207E-03 4 -0.21894119E+03 -0.62689153E-06 0.14804243E-03 5 -0.21894119E+03 -0.39403574E-07 0.21120121E-04 6 -0.21894119E+03 -0.50963820E-08 0.12160475E-04 7 -0.21894119E+03 -0.12460077E-09 0.35254131E-05 Total Energy: -216.3710166301 H -5887.7549 eV Extrapolated to 0K: -216.3710166301 H -5887.7549 eV Total Mermin free energy: -216.3710166301 H -5887.7549 eV Force related energy: -216.3710166301 H -5887.7549 eV Volume: 0.301792E+05 au^3 0.447209E+04 A^3 Pressure: 0.722829E-05 au 0.212664E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1637102E+02 H energy change -4.5950401E-04 H gradient norm 1.6538028E-02 H/a0 max. gradient 3.5886953E-03 H/a0 step length 9.0917574E-02 a0 max. step 1.9555822E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 28 iSCC Total electronic Diff electronic SCC error 1 -0.21894119E+03 0.00000000E+00 0.47098147E-02 2 -0.21893958E+03 0.16059482E-02 0.31037050E-02 3 -0.21893958E+03 -0.20000102E-05 0.45403155E-03 4 -0.21893958E+03 -0.94096981E-06 0.11860481E-03 5 -0.21893958E+03 -0.45990646E-07 0.22395201E-04 6 -0.21893958E+03 -0.38845371E-08 0.15622368E-04 7 -0.21893958E+03 -0.15381829E-09 0.57624004E-05 Total Energy: -216.3715512164 H -5887.7695 eV Extrapolated to 0K: -216.3715512164 H -5887.7695 eV Total Mermin free energy: -216.3715512164 H -5887.7695 eV Force related energy: -216.3715512164 H -5887.7695 eV Volume: 0.302157E+05 au^3 0.447750E+04 A^3 Pressure: 0.665937E-05 au 0.195925E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1637155E+02 H energy change -5.3458636E-04 H gradient norm 1.9172102E-02 H/a0 max. gradient 4.7738226E-03 H/a0 step length 1.0090401E-01 a0 max. step 2.2606465E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 29 iSCC Total electronic Diff electronic SCC error 1 -0.21893958E+03 0.00000000E+00 0.50142680E-02 2 -0.21893328E+03 0.63018496E-02 0.32655480E-02 3 -0.21893328E+03 -0.24147427E-05 0.58180456E-03 4 -0.21893329E+03 -0.11250563E-05 0.11898002E-03 5 -0.21893329E+03 -0.58187169E-07 0.21512054E-04 6 -0.21893329E+03 -0.34731329E-08 0.13537187E-04 7 -0.21893329E+03 -0.20978064E-09 0.69547976E-05 Total Energy: -216.3721507509 H -5887.7858 eV Extrapolated to 0K: -216.3721507509 H -5887.7858 eV Total Mermin free energy: -216.3721507509 H -5887.7858 eV Force related energy: -216.3721507509 H -5887.7858 eV Volume: 0.302590E+05 au^3 0.448392E+04 A^3 Pressure: 0.558249E-05 au 0.164242E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1637215E+02 H energy change -5.9953450E-04 H gradient norm 2.0823065E-02 H/a0 max. gradient 6.1737692E-03 H/a0 step length 1.2077483E-01 a0 max. step 2.7929816E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 30 iSCC Total electronic Diff electronic SCC error 1 -0.21893329E+03 0.00000000E+00 0.35921790E-02 2 -0.21892368E+03 0.96022584E-02 0.23290277E-02 3 -0.21892368E+03 -0.20305950E-05 0.48765802E-03 4 -0.21892369E+03 -0.92033875E-06 0.84479256E-04 5 -0.21892369E+03 -0.51354789E-07 0.20337704E-04 6 -0.21892369E+03 -0.32068499E-08 0.89908060E-05 Total Energy: -216.3727463926 H -5887.8020 eV Extrapolated to 0K: -216.3727463926 H -5887.8020 eV Total Mermin free energy: -216.3727463926 H -5887.8020 eV Force related energy: -216.3727463926 H -5887.8020 eV Volume: 0.303085E+05 au^3 0.449125E+04 A^3 Pressure: 0.416418E-05 au 0.122514E+09 Pa >> Charges saved for restart in charges.bin total energy -2.1637275E+02 H energy change -5.9564170E-04 H gradient norm 1.8926242E-02 H/a0 max. gradient 4.7059302E-03 H/a0 step length 1.3389470E-01 a0 max. step 3.2275132E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 31 iSCC Total electronic Diff electronic SCC error 1 -0.21892369E+03 0.00000000E+00 0.19700275E-02 2 -0.21891485E+03 0.88346129E-02 0.96335264E-03 3 -0.21891485E+03 -0.10934477E-05 0.36575749E-03 4 -0.21891485E+03 -0.49615093E-06 0.63827008E-04 5 -0.21891485E+03 -0.24621755E-07 0.20309120E-04 6 -0.21891485E+03 -0.27856970E-08 0.63191623E-05 Total Energy: -216.3732756101 H -5887.8164 eV Extrapolated to 0K: -216.3732756101 H -5887.8164 eV Total Mermin free energy: -216.3732756101 H -5887.8164 eV Force related energy: -216.3732756101 H -5887.8164 eV Volume: 0.303589E+05 au^3 0.449873E+04 A^3 Pressure: 0.287712E-05 au 0.846477E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637328E+02 H energy change -5.2921746E-04 H gradient norm 1.6484492E-02 H/a0 max. gradient 3.9531647E-03 H/a0 step length 1.3097270E-01 a0 max. step 3.1971126E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 32 iSCC Total electronic Diff electronic SCC error 1 -0.21891485E+03 0.00000000E+00 0.29450949E-02 2 -0.21890942E+03 0.54321430E-02 0.19200454E-02 3 -0.21890942E+03 -0.10955983E-05 0.38959610E-03 4 -0.21890942E+03 -0.59011546E-06 0.10087635E-03 5 -0.21890942E+03 -0.10486502E-07 0.25200730E-04 6 -0.21890942E+03 -0.19757351E-08 0.84614635E-05 Total Energy: -216.3737377832 H -5887.8290 eV Extrapolated to 0K: -216.3737377832 H -5887.8290 eV Total Mermin free energy: -216.3737377832 H -5887.8290 eV Force related energy: -216.3737377832 H -5887.8290 eV Volume: 0.304079E+05 au^3 0.450599E+04 A^3 Pressure: 0.200550E-05 au 0.590040E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637374E+02 H energy change -4.6217311E-04 H gradient norm 1.5851623E-02 H/a0 max. gradient 4.1711828E-03 H/a0 step length 1.2281903E-01 a0 max. step 2.8333796E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 33 iSCC Total electronic Diff electronic SCC error 1 -0.21890942E+03 0.00000000E+00 0.47002392E-02 2 -0.21890812E+03 0.13051240E-02 0.29073105E-02 3 -0.21890812E+03 -0.18604587E-05 0.38281821E-03 4 -0.21890812E+03 -0.10820785E-05 0.88191440E-04 5 -0.21890812E+03 -0.14177402E-07 0.28465818E-04 6 -0.21890812E+03 -0.18077913E-08 0.11252170E-04 7 -0.21890812E+03 -0.12383339E-09 0.32308116E-05 Total Energy: -216.3741173716 H -5887.8393 eV Extrapolated to 0K: -216.3741173716 H -5887.8393 eV Total Mermin free energy: -216.3741173716 H -5887.8393 eV Force related energy: -216.3741173716 H -5887.8393 eV Volume: 0.304514E+05 au^3 0.451244E+04 A^3 Pressure: 0.163541E-05 au 0.481154E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637412E+02 H energy change -3.7958838E-04 H gradient norm 1.4789874E-02 H/a0 max. gradient 3.6694976E-03 H/a0 step length 1.0806233E-01 a0 max. step 2.0714916E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 34 iSCC Total electronic Diff electronic SCC error 1 -0.21890812E+03 0.00000000E+00 0.50099511E-02 2 -0.21890923E+03 -0.11072389E-02 0.30797578E-02 3 -0.21890923E+03 -0.20889426E-05 0.28488001E-03 4 -0.21890923E+03 -0.12258693E-05 0.10181127E-03 5 -0.21890923E+03 -0.21136515E-07 0.25221946E-04 6 -0.21890923E+03 -0.30806007E-08 0.92438711E-05 Total Energy: -216.3744014581 H -5887.8470 eV Extrapolated to 0K: -216.3744014581 H -5887.8470 eV Total Mermin free energy: -216.3744014581 H -5887.8470 eV Force related energy: -216.3744014581 H -5887.8470 eV Volume: 0.304859E+05 au^3 0.451755E+04 A^3 Pressure: 0.157508E-05 au 0.463403E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637440E+02 H energy change -2.8408655E-04 H gradient norm 1.1946602E-02 H/a0 max. gradient 2.6369875E-03 H/a0 step length 8.6890295E-02 a0 max. step 1.7396178E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 35 iSCC Total electronic Diff electronic SCC error 1 -0.21890923E+03 0.00000000E+00 0.37330430E-02 2 -0.21891016E+03 -0.93276818E-03 0.22714668E-02 3 -0.21891016E+03 -0.13088248E-05 0.23738936E-03 4 -0.21891017E+03 -0.77980104E-06 0.10327280E-03 5 -0.21891017E+03 -0.17153894E-07 0.15472734E-04 6 -0.21891017E+03 -0.27383749E-08 0.64952480E-05 Total Energy: -216.3745996068 H -5887.8524 eV Extrapolated to 0K: -216.3745996068 H -5887.8524 eV Total Mermin free energy: -216.3745996068 H -5887.8524 eV Force related energy: -216.3745996068 H -5887.8524 eV Volume: 0.305107E+05 au^3 0.452122E+04 A^3 Pressure: 0.152938E-05 au 0.449959E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637460E+02 H energy change -1.9814867E-04 H gradient norm 9.4894233E-03 H/a0 max. gradient 2.2698695E-03 H/a0 step length 6.5210770E-02 a0 max. step 1.5732756E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 36 iSCC Total electronic Diff electronic SCC error 1 -0.21891017E+03 0.00000000E+00 0.20713193E-02 2 -0.21890941E+03 0.75465856E-03 0.12418029E-02 3 -0.21890941E+03 -0.48292782E-06 0.25181894E-03 4 -0.21890941E+03 -0.31173377E-06 0.75113833E-04 5 -0.21890941E+03 -0.78717903E-08 0.10422693E-04 6 -0.21890941E+03 -0.11100099E-08 0.37328449E-05 Total Energy: -216.3747411941 H -5887.8563 eV Extrapolated to 0K: -216.3747411941 H -5887.8563 eV Total Mermin free energy: -216.3747411941 H -5887.8563 eV Force related energy: -216.3747411941 H -5887.8563 eV Volume: 0.305289E+05 au^3 0.452391E+04 A^3 Pressure: 0.131485E-05 au 0.386842E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637474E+02 H energy change -1.4158734E-04 H gradient norm 8.7488824E-03 H/a0 max. gradient 1.9883879E-03 H/a0 step length 5.0645238E-02 a0 max. step 1.3526556E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 37 iSCC Total electronic Diff electronic SCC error 1 -0.21890941E+03 0.00000000E+00 0.12386131E-02 2 -0.21890680E+03 0.26150474E-02 0.90307749E-03 3 -0.21890680E+03 -0.19038916E-06 0.17755512E-03 4 -0.21890680E+03 -0.12429888E-06 0.54383257E-04 5 -0.21890680E+03 -0.47174353E-08 0.81440829E-05 Total Energy: -216.3748547994 H -5887.8594 eV Extrapolated to 0K: -216.3748547994 H -5887.8594 eV Total Mermin free energy: -216.3748547994 H -5887.8594 eV Force related energy: -216.3748547994 H -5887.8594 eV Volume: 0.305447E+05 au^3 0.452625E+04 A^3 Pressure: 0.894040E-06 au 0.263036E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637485E+02 H energy change -1.1360526E-04 H gradient norm 8.2320909E-03 H/a0 max. gradient 2.0224575E-03 H/a0 step length 4.5609518E-02 a0 max. step 1.2037426E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 38 iSCC Total electronic Diff electronic SCC error 1 -0.21890680E+03 0.00000000E+00 0.13428516E-02 2 -0.21890353E+03 0.32710685E-02 0.73581460E-03 3 -0.21890353E+03 -0.23859215E-06 0.22622465E-03 4 -0.21890353E+03 -0.11918499E-06 0.57058596E-04 5 -0.21890353E+03 -0.55628959E-08 0.19603449E-04 6 -0.21890353E+03 -0.66509642E-09 0.24313848E-05 Total Energy: -216.3749504963 H -5887.8620 eV Extrapolated to 0K: -216.3749504963 H -5887.8620 eV Total Mermin free energy: -216.3749504963 H -5887.8620 eV Force related energy: -216.3749504963 H -5887.8620 eV Volume: 0.305596E+05 au^3 0.452846E+04 A^3 Pressure: 0.391700E-06 au 0.115242E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637495E+02 H energy change -9.5696841E-05 H gradient norm 7.2646610E-03 H/a0 max. gradient 1.6741871E-03 H/a0 step length 4.3312493E-02 a0 max. step 1.0662606E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 39 iSCC Total electronic Diff electronic SCC error 1 -0.21890353E+03 0.00000000E+00 0.14373589E-02 2 -0.21890113E+03 0.23976354E-02 0.77752829E-03 3 -0.21890113E+03 -0.33864018E-06 0.14133345E-03 4 -0.21890113E+03 -0.15386701E-06 0.66223427E-04 5 -0.21890113E+03 -0.76497884E-08 0.14546331E-04 6 -0.21890113E+03 -0.64810024E-09 0.30933602E-05 Total Energy: -216.3750331216 H -5887.8642 eV Extrapolated to 0K: -216.3750331216 H -5887.8642 eV Total Mermin free energy: -216.3750331216 H -5887.8642 eV Force related energy: -216.3750331216 H -5887.8642 eV Volume: 0.305732E+05 au^3 0.453049E+04 A^3 Pressure: -0.143768E-07 au -0.422978E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1637503E+02 H energy change -8.2625382E-05 H gradient norm 6.6282603E-03 H/a0 max. gradient 1.5709674E-03 H/a0 step length 4.1414003E-02 a0 max. step 1.0376853E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 40 iSCC Total electronic Diff electronic SCC error 1 -0.21890113E+03 0.00000000E+00 0.14205275E-02 2 -0.21890053E+03 0.60197653E-03 0.91054535E-03 3 -0.21890053E+03 -0.40568412E-06 0.22279839E-03 4 -0.21890053E+03 -0.17211843E-06 0.11861641E-03 5 -0.21890053E+03 -0.10398821E-07 0.11724041E-04 6 -0.21890053E+03 -0.74444984E-09 0.44341837E-05 Total Energy: -216.3751059731 H -5887.8662 eV Extrapolated to 0K: -216.3751059731 H -5887.8662 eV Total Mermin free energy: -216.3751059731 H -5887.8662 eV Force related energy: -216.3751059731 H -5887.8662 eV Volume: 0.305848E+05 au^3 0.453220E+04 A^3 Pressure: -0.212977E-06 au -0.626600E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637511E+02 H energy change -7.2851450E-05 H gradient norm 6.3804740E-03 H/a0 max. gradient 1.4920468E-03 H/a0 step length 3.9742006E-02 a0 max. step 1.0384789E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 41 iSCC Total electronic Diff electronic SCC error 1 -0.21890053E+03 0.00000000E+00 0.15397816E-02 2 -0.21890176E+03 -0.12273695E-02 0.99053326E-03 3 -0.21890176E+03 -0.35360389E-06 0.29779705E-03 4 -0.21890176E+03 -0.14449290E-06 0.12254810E-03 5 -0.21890176E+03 -0.99110764E-08 0.13715839E-04 6 -0.21890176E+03 -0.73691808E-09 0.51979026E-05 Total Energy: -216.3751640178 H -5887.8678 eV Extrapolated to 0K: -216.3751640178 H -5887.8678 eV Total Mermin free energy: -216.3751640178 H -5887.8678 eV Force related energy: -216.3751640178 H -5887.8678 eV Volume: 0.305928E+05 au^3 0.453338E+04 A^3 Pressure: -0.181511E-06 au -0.534025E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637516E+02 H energy change -5.8044678E-05 H gradient norm 5.6615932E-03 H/a0 max. gradient 1.5789080E-03 H/a0 step length 3.4250257E-02 a0 max. step 8.4798547E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 42 iSCC Total electronic Diff electronic SCC error 1 -0.21890176E+03 0.00000000E+00 0.13382901E-02 2 -0.21890396E+03 -0.22010374E-02 0.86233760E-03 3 -0.21890396E+03 -0.22755700E-06 0.22714722E-03 4 -0.21890396E+03 -0.98352302E-07 0.77825548E-04 5 -0.21890396E+03 -0.62403274E-08 0.15909682E-04 6 -0.21890396E+03 -0.52048676E-09 0.56289484E-05 Total Energy: -216.3752063415 H -5887.8689 eV Extrapolated to 0K: -216.3752063415 H -5887.8689 eV Total Mermin free energy: -216.3752063415 H -5887.8689 eV Force related energy: -216.3752063415 H -5887.8689 eV Volume: 0.305947E+05 au^3 0.453366E+04 A^3 Pressure: 0.207808E-08 au 0.611391E+05 Pa >> Charges saved for restart in charges.bin total energy -2.1637521E+02 H energy change -4.2323738E-05 H gradient norm 4.5882351E-03 H/a0 max. gradient 1.3095257E-03 H/a0 step length 2.4276536E-02 a0 max. step 5.0218010E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 43 iSCC Total electronic Diff electronic SCC error 1 -0.21890396E+03 0.00000000E+00 0.95166570E-03 2 -0.21890563E+03 -0.16750372E-02 0.61866826E-03 3 -0.21890563E+03 -0.11832432E-06 0.12741082E-03 4 -0.21890563E+03 -0.61244066E-07 0.34585064E-04 5 -0.21890563E+03 -0.32614480E-08 0.15748704E-04 6 -0.21890563E+03 -0.32130743E-09 0.53559202E-05 Total Energy: -216.3752387559 H -5887.8698 eV Extrapolated to 0K: -216.3752387559 H -5887.8698 eV Total Mermin free energy: -216.3752387559 H -5887.8698 eV Force related energy: -216.3752387559 H -5887.8698 eV Volume: 0.305951E+05 au^3 0.453372E+04 A^3 Pressure: 0.151792E-06 au 0.446588E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637524E+02 H energy change -3.2414369E-05 H gradient norm 4.1007188E-03 H/a0 max. gradient 1.3007806E-03 H/a0 step length 1.9294706E-02 a0 max. step 4.5635673E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 44 iSCC Total electronic Diff electronic SCC error 1 -0.21890563E+03 0.00000000E+00 0.65652312E-03 2 -0.21890635E+03 -0.71468782E-03 0.43216735E-03 3 -0.21890635E+03 -0.59420870E-07 0.76064644E-04 4 -0.21890635E+03 -0.38064059E-07 0.19786657E-04 5 -0.21890635E+03 -0.15928379E-08 0.12323046E-04 6 -0.21890635E+03 -0.17149659E-09 0.27293943E-05 Total Energy: -216.3752679650 H -5887.8706 eV Extrapolated to 0K: -216.3752679650 H -5887.8706 eV Total Mermin free energy: -216.3752679650 H -5887.8706 eV Force related energy: -216.3752679650 H -5887.8706 eV Volume: 0.305967E+05 au^3 0.453396E+04 A^3 Pressure: 0.191757E-06 au 0.564169E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637527E+02 H energy change -2.9209165E-05 H gradient norm 4.2959721E-03 H/a0 max. gradient 1.0962954E-03 H/a0 step length 2.0056380E-02 a0 max. step 6.8055454E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 45 iSCC Total electronic Diff electronic SCC error 1 -0.21890635E+03 0.00000000E+00 0.57766583E-03 2 -0.21890565E+03 0.69301365E-03 0.42002599E-03 3 -0.21890565E+03 -0.46446559E-07 0.12927940E-03 4 -0.21890565E+03 -0.27063578E-07 0.27906014E-04 5 -0.21890565E+03 -0.20011157E-08 0.64725048E-05 Total Energy: -216.3752979229 H -5887.8714 eV Extrapolated to 0K: -216.3752979229 H -5887.8714 eV Total Mermin free energy: -216.3752979229 H -5887.8714 eV Force related energy: -216.3752979229 H -5887.8714 eV Volume: 0.306029E+05 au^3 0.453489E+04 A^3 Pressure: 0.563495E-07 au 0.165786E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637530E+02 H energy change -2.9957824E-05 H gradient norm 4.4851975E-03 H/a0 max. gradient 9.9693184E-04 H/a0 step length 2.6590785E-02 a0 max. step 9.5190027E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 46 iSCC Total electronic Diff electronic SCC error 1 -0.21890565E+03 0.00000000E+00 0.66744007E-03 2 -0.21890407E+03 0.15821109E-02 0.44710339E-03 3 -0.21890407E+03 -0.74064332E-07 0.12112547E-03 4 -0.21890407E+03 -0.33053738E-07 0.30045447E-04 5 -0.21890407E+03 -0.18725075E-08 0.52667124E-05 Total Energy: -216.3753293274 H -5887.8723 eV Extrapolated to 0K: -216.3753293274 H -5887.8723 eV Total Mermin free energy: -216.3753293274 H -5887.8723 eV Force related energy: -216.3753293274 H -5887.8723 eV Volume: 0.306110E+05 au^3 0.453609E+04 A^3 Pressure: -0.177797E-06 au -0.523097E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637533E+02 H energy change -3.1404543E-05 H gradient norm 4.3647345E-03 H/a0 max. gradient 1.0779352E-03 H/a0 step length 3.1692553E-02 a0 max. step 1.1372901E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 47 iSCC Total electronic Diff electronic SCC error 1 -0.21890407E+03 0.00000000E+00 0.71044538E-03 2 -0.21890245E+03 0.16197896E-02 0.44868699E-03 3 -0.21890245E+03 -0.10692247E-06 0.93744652E-04 4 -0.21890245E+03 -0.51695878E-07 0.31662280E-04 5 -0.21890245E+03 -0.17746231E-08 0.62871758E-05 Total Energy: -216.3753609004 H -5887.8731 eV Extrapolated to 0K: -216.3753609004 H -5887.8731 eV Total Mermin free energy: -216.3753609004 H -5887.8731 eV Force related energy: -216.3753609004 H -5887.8731 eV Volume: 0.306177E+05 au^3 0.453708E+04 A^3 Pressure: -0.391381E-06 au -0.115148E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637536E+02 H energy change -3.1572980E-05 H gradient norm 4.1864797E-03 H/a0 max. gradient 1.2230323E-03 H/a0 step length 3.2083369E-02 a0 max. step 1.1216176E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 48 iSCC Total electronic Diff electronic SCC error 1 -0.21890245E+03 0.00000000E+00 0.10116202E-02 2 -0.21890168E+03 0.77726987E-03 0.64795242E-03 3 -0.21890168E+03 -0.10789913E-06 0.78653494E-04 4 -0.21890168E+03 -0.63620149E-07 0.22161065E-04 5 -0.21890168E+03 -0.15145076E-08 0.90277139E-05 Total Energy: -216.3753909786 H -5887.8740 eV Extrapolated to 0K: -216.3753909786 H -5887.8740 eV Total Mermin free energy: -216.3753909786 H -5887.8740 eV Force related energy: -216.3753909786 H -5887.8740 eV Volume: 0.306192E+05 au^3 0.453731E+04 A^3 Pressure: -0.464930E-06 au -0.136787E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637539E+02 H energy change -3.0078198E-05 H gradient norm 4.0859635E-03 H/a0 max. gradient 8.6806514E-04 H/a0 step length 2.8713703E-02 a0 max. step 9.0836546E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 49 iSCC Total electronic Diff electronic SCC error 1 -0.21890168E+03 0.00000000E+00 0.10788513E-02 2 -0.21890194E+03 -0.26915883E-03 0.69259511E-03 3 -0.21890194E+03 -0.96641656E-07 0.10786654E-03 4 -0.21890194E+03 -0.60010422E-07 0.21901366E-04 5 -0.21890194E+03 -0.16103456E-08 0.53209230E-05 Total Energy: -216.3754168865 H -5887.8747 eV Extrapolated to 0K: -216.3754168865 H -5887.8747 eV Total Mermin free energy: -216.3754168865 H -5887.8747 eV Force related energy: -216.3754168865 H -5887.8747 eV Volume: 0.306178E+05 au^3 0.453709E+04 A^3 Pressure: -0.394679E-06 au -0.116119E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637542E+02 H energy change -2.5907883E-05 H gradient norm 3.8165283E-03 H/a0 max. gradient 9.2026366E-04 H/a0 step length 2.5311837E-02 a0 max. step 6.3077728E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 50 iSCC Total electronic Diff electronic SCC error 1 -0.21890194E+03 0.00000000E+00 0.75803298E-03 2 -0.21890301E+03 -0.10616527E-02 0.48367234E-03 3 -0.21890301E+03 -0.77780101E-07 0.12672210E-03 4 -0.21890301E+03 -0.39385213E-07 0.27818105E-04 5 -0.21890301E+03 -0.17298873E-08 0.48508492E-05 Total Energy: -216.3754384466 H -5887.8753 eV Extrapolated to 0K: -216.3754384466 H -5887.8753 eV Total Mermin free energy: -216.3754384466 H -5887.8753 eV Force related energy: -216.3754384466 H -5887.8753 eV Volume: 0.306157E+05 au^3 0.453678E+04 A^3 Pressure: -0.240781E-06 au -0.708402E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637544E+02 H energy change -2.1560124E-05 H gradient norm 3.4565480E-03 H/a0 max. gradient 1.0130628E-03 H/a0 step length 2.1956591E-02 a0 max. step 5.3812173E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 51 iSCC Total electronic Diff electronic SCC error 1 -0.21890301E+03 0.00000000E+00 0.39756788E-03 2 -0.21890431E+03 -0.13079295E-02 0.27858825E-03 3 -0.21890431E+03 -0.63818590E-07 0.10190928E-03 4 -0.21890431E+03 -0.27519576E-07 0.20553640E-04 5 -0.21890431E+03 -0.10123244E-08 0.61654489E-05 Total Energy: -216.3754592414 H -5887.8758 eV Extrapolated to 0K: -216.3754592414 H -5887.8758 eV Total Mermin free energy: -216.3754592414 H -5887.8758 eV Force related energy: -216.3754592414 H -5887.8758 eV Volume: 0.306136E+05 au^3 0.453647E+04 A^3 Pressure: -0.725513E-07 au -0.213453E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637546E+02 H energy change -2.0794831E-05 H gradient norm 3.4424674E-03 H/a0 max. gradient 1.0895522E-03 H/a0 step length 2.2000160E-02 a0 max. step 5.4277385E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 52 iSCC Total electronic Diff electronic SCC error 1 -0.21890431E+03 0.00000000E+00 0.56380973E-03 2 -0.21890534E+03 -0.10243971E-02 0.32147137E-03 3 -0.21890534E+03 -0.56618916E-07 0.87719567E-04 4 -0.21890534E+03 -0.26540931E-07 0.25176381E-04 5 -0.21890534E+03 -0.10971917E-08 0.82235303E-05 Total Energy: -216.3754822049 H -5887.8764 eV Extrapolated to 0K: -216.3754822049 H -5887.8764 eV Total Mermin free energy: -216.3754822049 H -5887.8764 eV Force related energy: -216.3754822049 H -5887.8764 eV Volume: 0.306121E+05 au^3 0.453625E+04 A^3 Pressure: 0.508311E-07 au 0.149550E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637548E+02 H energy change -2.2963502E-05 H gradient norm 3.8227412E-03 H/a0 max. gradient 9.6261705E-04 H/a0 step length 2.6190408E-02 a0 max. step 6.5335639E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 53 iSCC Total electronic Diff electronic SCC error 1 -0.21890534E+03 0.00000000E+00 0.59064982E-03 2 -0.21890563E+03 -0.29343178E-03 0.39495577E-03 3 -0.21890563E+03 -0.63841384E-07 0.10675299E-03 4 -0.21890563E+03 -0.37450292E-07 0.27993467E-04 5 -0.21890563E+03 -0.17388970E-08 0.97084571E-05 Total Energy: -216.3755077533 H -5887.8771 eV Extrapolated to 0K: -216.3755077533 H -5887.8771 eV Total Mermin free energy: -216.3755077533 H -5887.8771 eV Force related energy: -216.3755077533 H -5887.8771 eV Volume: 0.306116E+05 au^3 0.453617E+04 A^3 Pressure: 0.739910E-07 au 0.217689E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637551E+02 H energy change -2.5548359E-05 H gradient norm 4.0395478E-03 H/a0 max. gradient 9.8065187E-04 H/a0 step length 3.2584553E-02 a0 max. step 7.9557537E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 54 iSCC Total electronic Diff electronic SCC error 1 -0.21890563E+03 0.00000000E+00 0.67983652E-03 2 -0.21890486E+03 0.76998239E-03 0.46335279E-03 3 -0.21890486E+03 -0.89708834E-07 0.11807204E-03 4 -0.21890486E+03 -0.47729969E-07 0.33884073E-04 5 -0.21890486E+03 -0.29427270E-08 0.65090782E-05 Total Energy: -216.3755320101 H -5887.8778 eV Extrapolated to 0K: -216.3755320101 H -5887.8778 eV Total Mermin free energy: -216.3755320101 H -5887.8778 eV Force related energy: -216.3755320101 H -5887.8778 eV Volume: 0.306127E+05 au^3 0.453634E+04 A^3 Pressure: -0.384435E-07 au -0.113104E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637553E+02 H energy change -2.4256783E-05 H gradient norm 3.6496665E-03 H/a0 max. gradient 9.3703758E-04 H/a0 step length 3.5240927E-02 a0 max. step 1.0030005E-02 a0 -------------------------------------------------------------------------------- *** Geometry step: 55 iSCC Total electronic Diff electronic SCC error 1 -0.21890486E+03 0.00000000E+00 0.58569067E-03 2 -0.21890356E+03 0.13055616E-02 0.37311777E-03 3 -0.21890356E+03 -0.93215533E-07 0.13461493E-03 4 -0.21890356E+03 -0.40933713E-07 0.24648567E-04 5 -0.21890356E+03 -0.19578863E-08 0.47272550E-05 Total Energy: -216.3755513908 H -5887.8783 eV Extrapolated to 0K: -216.3755513908 H -5887.8783 eV Total Mermin free energy: -216.3755513908 H -5887.8783 eV Force related energy: -216.3755513908 H -5887.8783 eV Volume: 0.306147E+05 au^3 0.453664E+04 A^3 Pressure: -0.216666E-06 au -0.637454E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637555E+02 H energy change -1.9380779E-05 H gradient norm 3.0809882E-03 H/a0 max. gradient 8.0543637E-04 H/a0 step length 3.0034900E-02 a0 max. step 9.4392833E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 56 iSCC Total electronic Diff electronic SCC error 1 -0.21890356E+03 0.00000000E+00 0.40608495E-03 2 -0.21890243E+03 0.11291686E-02 0.21756767E-03 3 -0.21890243E+03 -0.63186491E-07 0.83687626E-04 4 -0.21890243E+03 -0.25670829E-07 0.20757102E-04 5 -0.21890243E+03 -0.89693231E-09 0.41264602E-05 Total Energy: -216.3755673050 H -5887.8788 eV Extrapolated to 0K: -216.3755673050 H -5887.8788 eV Total Mermin free energy: -216.3755673050 H -5887.8788 eV Force related energy: -216.3755673050 H -5887.8788 eV Volume: 0.306163E+05 au^3 0.453687E+04 A^3 Pressure: -0.366351E-06 au -0.107784E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637557E+02 H energy change -1.5914194E-05 H gradient norm 2.9915716E-03 H/a0 max. gradient 8.5064683E-04 H/a0 step length 2.3301564E-02 a0 max. step 7.2968071E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 57 iSCC Total electronic Diff electronic SCC error 1 -0.21890243E+03 0.00000000E+00 0.47270016E-03 2 -0.21890182E+03 0.60699181E-03 0.29321852E-03 3 -0.21890182E+03 -0.39878671E-07 0.70094540E-04 4 -0.21890182E+03 -0.19934589E-07 0.22801992E-04 5 -0.21890182E+03 -0.87968033E-09 0.75063969E-05 Total Energy: -216.3755832609 H -5887.8792 eV Extrapolated to 0K: -216.3755832609 H -5887.8792 eV Total Mermin free energy: -216.3755832609 H -5887.8792 eV Force related energy: -216.3755832609 H -5887.8792 eV Volume: 0.306161E+05 au^3 0.453684E+04 A^3 Pressure: -0.439544E-06 au -0.129318E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637558E+02 H energy change -1.5955872E-05 H gradient norm 3.1806113E-03 H/a0 max. gradient 7.8787069E-04 H/a0 step length 2.1079310E-02 a0 max. step 5.4383446E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 58 iSCC Total electronic Diff electronic SCC error 1 -0.21890182E+03 0.00000000E+00 0.65488399E-03 2 -0.21890196E+03 -0.13949707E-03 0.45313498E-03 3 -0.21890196E+03 -0.33719061E-07 0.92322265E-04 4 -0.21890196E+03 -0.22867084E-07 0.24373250E-04 5 -0.21890196E+03 -0.90679464E-09 0.77008484E-05 Total Energy: -216.3756002331 H -5887.8797 eV Extrapolated to 0K: -216.3756002331 H -5887.8797 eV Total Mermin free energy: -216.3756002331 H -5887.8797 eV Force related energy: -216.3756002331 H -5887.8797 eV Volume: 0.306134E+05 au^3 0.453644E+04 A^3 Pressure: -0.405788E-06 au -0.119387E+08 Pa >> Charges saved for restart in charges.bin total energy -2.1637560E+02 H energy change -1.6972203E-05 H gradient norm 3.1457394E-03 H/a0 max. gradient 7.0744699E-04 H/a0 step length 2.2537229E-02 a0 max. step 4.2766266E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 59 iSCC Total electronic Diff electronic SCC error 1 -0.21890196E+03 0.00000000E+00 0.73301110E-03 2 -0.21890261E+03 -0.65280395E-03 0.50000062E-03 3 -0.21890261E+03 -0.47299096E-07 0.11580831E-03 4 -0.21890261E+03 -0.26106505E-07 0.31059420E-04 5 -0.21890261E+03 -0.18718538E-08 0.64415255E-05 Total Energy: -216.3756159548 H -5887.8801 eV Extrapolated to 0K: -216.3756159548 H -5887.8801 eV Total Mermin free energy: -216.3756159548 H -5887.8801 eV Force related energy: -216.3756159548 H -5887.8801 eV Volume: 0.306091E+05 au^3 0.453580E+04 A^3 Pressure: -0.296614E-06 au -0.872670E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637562E+02 H energy change -1.5721648E-05 H gradient norm 2.7211230E-03 H/a0 max. gradient 6.7152794E-04 H/a0 step length 2.4855225E-02 a0 max. step 5.4178044E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 60 iSCC Total electronic Diff electronic SCC error 1 -0.21890261E+03 0.00000000E+00 0.53292005E-03 2 -0.21890335E+03 -0.74030469E-03 0.35251877E-03 3 -0.21890335E+03 -0.45798970E-07 0.10296256E-03 4 -0.21890335E+03 -0.19784181E-07 0.20530991E-04 5 -0.21890335E+03 -0.10512053E-08 0.49842959E-05 Total Energy: -216.3756278121 H -5887.8804 eV Extrapolated to 0K: -216.3756278121 H -5887.8804 eV Total Mermin free energy: -216.3756278121 H -5887.8804 eV Force related energy: -216.3756278121 H -5887.8804 eV Volume: 0.306052E+05 au^3 0.453522E+04 A^3 Pressure: -0.181285E-06 au -0.533359E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637563E+02 H energy change -1.1857353E-05 H gradient norm 2.2924012E-03 H/a0 max. gradient 5.4028049E-04 H/a0 step length 2.2331868E-02 a0 max. step 5.3631809E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 61 iSCC Total electronic Diff electronic SCC error 1 -0.21890335E+03 0.00000000E+00 0.27542029E-03 2 -0.21890377E+03 -0.41556486E-03 0.16621803E-03 3 -0.21890377E+03 -0.24719355E-07 0.55142600E-04 4 -0.21890377E+03 -0.10202911E-07 0.15111539E-04 5 -0.21890377E+03 -0.35751668E-09 0.38794572E-05 Total Energy: -216.3756363896 H -5887.8806 eV Extrapolated to 0K: -216.3756363896 H -5887.8806 eV Total Mermin free energy: -216.3756363896 H -5887.8806 eV Force related energy: -216.3756363896 H -5887.8806 eV Volume: 0.306029E+05 au^3 0.453488E+04 A^3 Pressure: -0.116810E-06 au -0.343667E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637564E+02 H energy change -8.5774979E-06 H gradient norm 2.0837506E-03 H/a0 max. gradient 5.6391314E-04 H/a0 step length 1.7323110E-02 a0 max. step 4.4965709E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 62 iSCC Total electronic Diff electronic SCC error 1 -0.21890377E+03 0.00000000E+00 0.20333217E-03 2 -0.21890381E+03 -0.43556221E-04 0.13105203E-03 3 -0.21890381E+03 -0.10487014E-07 0.63366425E-04 4 -0.21890381E+03 -0.57809189E-08 0.16313956E-04 5 -0.21890381E+03 -0.24817837E-09 0.28555163E-05 Total Energy: -216.3756433092 H -5887.8808 eV Extrapolated to 0K: -216.3756433092 H -5887.8808 eV Total Mermin free energy: -216.3756433092 H -5887.8808 eV Force related energy: -216.3756433092 H -5887.8808 eV Volume: 0.306020E+05 au^3 0.453474E+04 A^3 Pressure: -0.106315E-06 au -0.312789E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637564E+02 H energy change -6.9196288E-06 H gradient norm 1.9420647E-03 H/a0 max. gradient 5.4580874E-04 H/a0 step length 1.3515195E-02 a0 max. step 3.7074921E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 63 iSCC Total electronic Diff electronic SCC error 1 -0.21890381E+03 0.00000000E+00 0.28922992E-03 2 -0.21890364E+03 0.17173801E-03 0.20654558E-03 3 -0.21890364E+03 -0.11210801E-07 0.72280013E-04 4 -0.21890364E+03 -0.73158333E-08 0.17703599E-04 5 -0.21890364E+03 -0.31144509E-09 0.43857963E-05 Total Energy: -216.3756494330 H -5887.8810 eV Extrapolated to 0K: -216.3756494330 H -5887.8810 eV Total Mermin free energy: -216.3756494330 H -5887.8810 eV Force related energy: -216.3756494330 H -5887.8810 eV Volume: 0.306018E+05 au^3 0.453472E+04 A^3 Pressure: -0.125818E-06 au -0.370169E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637565E+02 H energy change -6.1237478E-06 H gradient norm 1.7766325E-03 H/a0 max. gradient 4.2210659E-04 H/a0 step length 9.7283977E-03 a0 max. step 3.0836603E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 64 iSCC Total electronic Diff electronic SCC error 1 -0.21890364E+03 0.00000000E+00 0.22960254E-03 2 -0.21890343E+03 0.20781604E-03 0.17525884E-03 3 -0.21890343E+03 -0.14278015E-07 0.47080454E-04 4 -0.21890343E+03 -0.85373983E-08 0.19241436E-04 5 -0.21890343E+03 -0.45352522E-09 0.72227492E-05 Total Energy: -216.3756548709 H -5887.8811 eV Extrapolated to 0K: -216.3756548709 H -5887.8811 eV Total Mermin free energy: -216.3756548709 H -5887.8811 eV Force related energy: -216.3756548709 H -5887.8811 eV Volume: 0.306018E+05 au^3 0.453473E+04 A^3 Pressure: -0.149740E-06 au -0.440551E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637565E+02 H energy change -5.4378742E-06 H gradient norm 1.7180017E-03 H/a0 max. gradient 3.9281593E-04 H/a0 step length 9.0392476E-03 a0 max. step 3.2386623E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 65 iSCC Total electronic Diff electronic SCC error 1 -0.21890343E+03 0.00000000E+00 0.31522924E-03 2 -0.21890332E+03 0.10877960E-03 0.21155757E-03 3 -0.21890333E+03 -0.14159411E-07 0.51417813E-04 4 -0.21890333E+03 -0.83816190E-08 0.14234847E-04 5 -0.21890333E+03 -0.41742965E-09 0.71172446E-05 Total Energy: -216.3756602375 H -5887.8813 eV Extrapolated to 0K: -216.3756602375 H -5887.8813 eV Total Mermin free energy: -216.3756602375 H -5887.8813 eV Force related energy: -216.3756602375 H -5887.8813 eV Volume: 0.306014E+05 au^3 0.453466E+04 A^3 Pressure: -0.156917E-06 au -0.461665E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637566E+02 H energy change -5.3666745E-06 H gradient norm 1.7949717E-03 H/a0 max. gradient 3.8997036E-04 H/a0 step length 1.0757376E-02 a0 max. step 3.5751606E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 66 iSCC Total electronic Diff electronic SCC error 1 -0.21890333E+03 0.00000000E+00 0.33529608E-03 2 -0.21890347E+03 -0.14657342E-03 0.23135751E-03 3 -0.21890347E+03 -0.10915272E-07 0.49192871E-04 4 -0.21890347E+03 -0.68103816E-08 0.11623201E-04 5 -0.21890347E+03 -0.34009418E-09 0.46199971E-05 Total Energy: -216.3756664192 H -5887.8815 eV Extrapolated to 0K: -216.3756664192 H -5887.8815 eV Total Mermin free energy: -216.3756664192 H -5887.8815 eV Force related energy: -216.3756664192 H -5887.8815 eV Volume: 0.305998E+05 au^3 0.453443E+04 A^3 Pressure: -0.129168E-06 au -0.380025E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637567E+02 H energy change -6.1817113E-06 H gradient norm 1.8634092E-03 H/a0 max. gradient 5.0645749E-04 H/a0 step length 1.7124265E-02 a0 max. step 4.9424576E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 67 iSCC Total electronic Diff electronic SCC error 1 -0.21890347E+03 0.00000000E+00 0.21001789E-03 2 -0.21890393E+03 -0.45629011E-03 0.14984365E-03 3 -0.21890393E+03 -0.93483834E-08 0.40578385E-04 4 -0.21890393E+03 -0.51867914E-08 0.11002171E-04 5 -0.21890393E+03 -0.27660008E-09 0.20405982E-05 Total Energy: -216.3756723932 H -5887.8816 eV Extrapolated to 0K: -216.3756723932 H -5887.8816 eV Total Mermin free energy: -216.3756723932 H -5887.8816 eV Force related energy: -216.3756723932 H -5887.8816 eV Volume: 0.305975E+05 au^3 0.453409E+04 A^3 Pressure: -0.647455E-07 au -0.190488E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637567E+02 H energy change -5.9739608E-06 H gradient norm 1.7286885E-03 H/a0 max. gradient 4.8855417E-04 H/a0 step length 1.9170979E-02 a0 max. step 4.9120219E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 68 iSCC Total electronic Diff electronic SCC error 1 -0.21890393E+03 0.00000000E+00 0.19515098E-03 2 -0.21890438E+03 -0.45568388E-03 0.11907918E-03 3 -0.21890438E+03 -0.10224909E-07 0.34010998E-04 4 -0.21890438E+03 -0.50885660E-08 0.92324444E-05 Total Energy: -216.3756772351 H -5887.8817 eV Extrapolated to 0K: -216.3756772351 H -5887.8817 eV Total Mermin free energy: -216.3756772351 H -5887.8817 eV Force related energy: -216.3756772351 H -5887.8817 eV Volume: 0.305959E+05 au^3 0.453385E+04 A^3 Pressure: -0.411704E-08 au -0.121128E+06 Pa >> Charges saved for restart in charges.bin total energy -2.1637568E+02 H energy change -4.8419079E-06 H gradient norm 1.5392408E-03 H/a0 max. gradient 4.3928506E-04 H/a0 step length 1.3513264E-02 a0 max. step 3.4850350E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 69 iSCC Total electronic Diff electronic SCC error 1 -0.21890438E+03 0.00000000E+00 0.27270802E-03 2 -0.21890475E+03 -0.36372598E-03 0.15279304E-03 3 -0.21890475E+03 -0.11968496E-07 0.49281608E-04 4 -0.21890475E+03 -0.59109766E-08 0.11845872E-04 5 -0.21890475E+03 -0.35785774E-09 0.72728989E-05 Total Energy: -216.3756815333 H -5887.8819 eV Extrapolated to 0K: -216.3756815333 H -5887.8819 eV Total Mermin free energy: -216.3756815333 H -5887.8819 eV Force related energy: -216.3756815333 H -5887.8819 eV Volume: 0.305953E+05 au^3 0.453376E+04 A^3 Pressure: 0.369897E-07 au 0.108828E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637568E+02 H energy change -4.2981506E-06 H gradient norm 1.5388148E-03 H/a0 max. gradient 3.1220861E-04 H/a0 step length 8.7948350E-03 a0 max. step 2.2771730E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 70 iSCC Total electronic Diff electronic SCC error 1 -0.21890475E+03 0.00000000E+00 0.33622821E-03 2 -0.21890496E+03 -0.21074558E-03 0.24511575E-03 3 -0.21890496E+03 -0.10496478E-07 0.53167748E-04 4 -0.21890496E+03 -0.63480172E-08 0.16010035E-04 5 -0.21890496E+03 -0.28430236E-09 0.74632164E-05 Total Energy: -216.3756860892 H -5887.8820 eV Extrapolated to 0K: -216.3756860892 H -5887.8820 eV Total Mermin free energy: -216.3756860892 H -5887.8820 eV Force related energy: -216.3756860892 H -5887.8820 eV Volume: 0.305951E+05 au^3 0.453372E+04 A^3 Pressure: 0.587937E-07 au 0.172977E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637569E+02 H energy change -4.5559096E-06 H gradient norm 1.7136976E-03 H/a0 max. gradient 4.2216065E-04 H/a0 step length 9.6660144E-03 a0 max. step 2.6558978E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 71 iSCC Total electronic Diff electronic SCC error 1 -0.21890496E+03 0.00000000E+00 0.40352224E-03 2 -0.21890506E+03 -0.10077713E-03 0.28650398E-03 3 -0.21890506E+03 -0.11393240E-07 0.52468794E-04 4 -0.21890506E+03 -0.72944601E-08 0.18401377E-04 5 -0.21890506E+03 -0.27600322E-09 0.67652273E-05 Total Energy: -216.3756916171 H -5887.8821 eV Extrapolated to 0K: -216.3756916171 H -5887.8821 eV Total Mermin free energy: -216.3756916171 H -5887.8821 eV Force related energy: -216.3756916171 H -5887.8821 eV Volume: 0.305947E+05 au^3 0.453367E+04 A^3 Pressure: 0.688514E-07 au 0.202568E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637569E+02 H energy change -5.5279058E-06 H gradient norm 1.8365293E-03 H/a0 max. gradient 4.1125113E-04 H/a0 step length 1.3165387E-02 a0 max. step 3.7602309E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 72 iSCC Total electronic Diff electronic SCC error 1 -0.21890506E+03 0.00000000E+00 0.41986627E-03 2 -0.21890503E+03 0.32546221E-04 0.28166745E-03 3 -0.21890503E+03 -0.19388125E-07 0.57924855E-04 4 -0.21890503E+03 -0.10452680E-07 0.20068136E-04 5 -0.21890503E+03 -0.42061288E-09 0.43142701E-05 Total Energy: -216.3756980928 H -5887.8823 eV Extrapolated to 0K: -216.3756980928 H -5887.8823 eV Total Mermin free energy: -216.3756980928 H -5887.8823 eV Force related energy: -216.3756980928 H -5887.8823 eV Volume: 0.305933E+05 au^3 0.453346E+04 A^3 Pressure: 0.729896E-07 au 0.214743E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637570E+02 H energy change -6.4756772E-06 H gradient norm 1.7797812E-03 H/a0 max. gradient 4.7674272E-04 H/a0 step length 2.2123392E-02 a0 max. step 6.0553515E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 73 iSCC Total electronic Diff electronic SCC error 1 -0.21890503E+03 0.00000000E+00 0.30655046E-03 2 -0.21890495E+03 0.72129063E-04 0.20486578E-03 3 -0.21890495E+03 -0.22708122E-07 0.65107344E-04 4 -0.21890495E+03 -0.10832252E-07 0.17356816E-04 5 -0.21890495E+03 -0.36692427E-09 0.37886839E-05 Total Energy: -216.3757036394 H -5887.8825 eV Extrapolated to 0K: -216.3757036394 H -5887.8825 eV Total Mermin free energy: -216.3757036394 H -5887.8825 eV Force related energy: -216.3757036394 H -5887.8825 eV Volume: 0.305914E+05 au^3 0.453318E+04 A^3 Pressure: 0.767205E-07 au 0.225720E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637570E+02 H energy change -5.5466503E-06 H gradient norm 1.5993185E-03 H/a0 max. gradient 3.9620027E-04 H/a0 step length 2.3125471E-02 a0 max. step 6.2546186E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 74 iSCC Total electronic Diff electronic SCC error 1 -0.21890495E+03 0.00000000E+00 0.26373886E-03 2 -0.21890494E+03 0.14540766E-04 0.17218668E-03 3 -0.21890494E+03 -0.14710480E-07 0.42039289E-04 4 -0.21890494E+03 -0.76076390E-08 0.10146771E-04 5 -0.21890494E+03 -0.31533887E-09 0.36223029E-05 Total Energy: -216.3757078578 H -5887.8826 eV Extrapolated to 0K: -216.3757078578 H -5887.8826 eV Total Mermin free energy: -216.3757078578 H -5887.8826 eV Force related energy: -216.3757078578 H -5887.8826 eV Volume: 0.305903E+05 au^3 0.453302E+04 A^3 Pressure: 0.794678E-07 au 0.233802E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637571E+02 H energy change -4.2184267E-06 H gradient norm 1.5061962E-03 H/a0 max. gradient 3.3462213E-04 H/a0 step length 1.3696961E-02 a0 max. step 3.6806316E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 75 iSCC Total electronic Diff electronic SCC error 1 -0.21890494E+03 0.00000000E+00 0.28963945E-03 2 -0.21890496E+03 -0.22069098E-04 0.20615150E-03 3 -0.21890496E+03 -0.13866526E-07 0.43395992E-04 4 -0.21890496E+03 -0.85851468E-08 0.10454408E-04 5 -0.21890496E+03 -0.35990411E-09 0.32878169E-05 Total Energy: -216.3757121857 H -5887.8827 eV Extrapolated to 0K: -216.3757121857 H -5887.8827 eV Total Mermin free energy: -216.3757121857 H -5887.8827 eV Force related energy: -216.3757121857 H -5887.8827 eV Volume: 0.305895E+05 au^3 0.453289E+04 A^3 Pressure: 0.843594E-07 au 0.248194E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637571E+02 H energy change -4.3278488E-06 H gradient norm 1.5104552E-03 H/a0 max. gradient 3.7743847E-04 H/a0 step length 1.2320440E-02 a0 max. step 3.1498997E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 76 iSCC Total electronic Diff electronic SCC error 1 -0.21890496E+03 0.00000000E+00 0.27942811E-03 2 -0.21890505E+03 -0.91312441E-04 0.17833728E-03 3 -0.21890505E+03 -0.11117095E-07 0.37895854E-04 4 -0.21890505E+03 -0.68602617E-08 0.14073019E-04 5 -0.21890505E+03 -0.34600589E-09 0.23804026E-05 Total Energy: -216.3757161564 H -5887.8828 eV Extrapolated to 0K: -216.3757161564 H -5887.8828 eV Total Mermin free energy: -216.3757161564 H -5887.8828 eV Force related energy: -216.3757161564 H -5887.8828 eV Volume: 0.305886E+05 au^3 0.453276E+04 A^3 Pressure: 0.960551E-07 au 0.282604E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637572E+02 H energy change -3.9707361E-06 H gradient norm 1.3980689E-03 H/a0 max. gradient 3.5043102E-04 H/a0 step length 1.1685716E-02 a0 max. step 3.1710362E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 77 iSCC Total electronic Diff electronic SCC error 1 -0.21890505E+03 0.00000000E+00 0.19775371E-03 2 -0.21890515E+03 -0.94918346E-04 0.11299742E-03 3 -0.21890515E+03 -0.10223260E-07 0.38442525E-04 4 -0.21890515E+03 -0.47287756E-08 0.93752878E-05 Total Energy: -216.3757192084 H -5887.8829 eV Extrapolated to 0K: -216.3757192084 H -5887.8829 eV Total Mermin free energy: -216.3757192084 H -5887.8829 eV Force related energy: -216.3757192084 H -5887.8829 eV Volume: 0.305878E+05 au^3 0.453265E+04 A^3 Pressure: 0.108192E-06 au 0.318310E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637572E+02 H energy change -3.0519632E-06 H gradient norm 1.1092136E-03 H/a0 max. gradient 2.4171151E-04 H/a0 step length 9.9115231E-03 a0 max. step 2.7676509E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 78 iSCC Total electronic Diff electronic SCC error 1 -0.21890515E+03 0.00000000E+00 0.20983618E-03 2 -0.21890514E+03 0.39684680E-05 0.10465239E-03 3 -0.21890514E+03 -0.61345702E-08 0.32403470E-04 4 -0.21890514E+03 -0.24545841E-08 0.71818888E-05 Total Energy: -216.3757209831 H -5887.8829 eV Extrapolated to 0K: -216.3757209831 H -5887.8829 eV Total Mermin free energy: -216.3757209831 H -5887.8829 eV Force related energy: -216.3757209831 H -5887.8829 eV Volume: 0.305877E+05 au^3 0.453262E+04 A^3 Pressure: 0.108215E-06 au 0.318378E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637572E+02 H energy change -1.7747300E-06 H gradient norm 9.1789907E-04 H/a0 max. gradient 2.2730573E-04 H/a0 step length 4.0574282E-03 a0 max. step 8.3325830E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 79 iSCC Total electronic Diff electronic SCC error 1 -0.21890514E+03 0.00000000E+00 0.15074786E-03 2 -0.21890510E+03 0.44608962E-04 0.79572953E-04 3 -0.21890510E+03 -0.56029137E-08 0.29072837E-04 4 -0.21890510E+03 -0.23473490E-08 0.86903800E-05 Total Energy: -216.3757224928 H -5887.8830 eV Extrapolated to 0K: -216.3757224928 H -5887.8830 eV Total Mermin free energy: -216.3757224928 H -5887.8830 eV Force related energy: -216.3757224928 H -5887.8830 eV Volume: 0.305876E+05 au^3 0.453261E+04 A^3 Pressure: 0.105074E-06 au 0.309139E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637572E+02 H energy change -1.5097278E-06 H gradient norm 9.4195701E-04 H/a0 max. gradient 1.8250407E-04 H/a0 step length 3.7796501E-03 a0 max. step 7.0486954E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 80 iSCC Total electronic Diff electronic SCC error 1 -0.21890510E+03 0.00000000E+00 0.13302906E-03 2 -0.21890509E+03 0.11080972E-04 0.77150920E-04 3 -0.21890509E+03 -0.63536731E-08 0.23452831E-04 4 -0.21890509E+03 -0.26148541E-08 0.10431397E-04 5 -0.21890509E+03 -0.15992896E-09 0.26450012E-05 Total Energy: -216.3757245665 H -5887.8830 eV Extrapolated to 0K: -216.3757245665 H -5887.8830 eV Total Mermin free energy: -216.3757245665 H -5887.8830 eV Force related energy: -216.3757245665 H -5887.8830 eV Volume: 0.305867E+05 au^3 0.453248E+04 A^3 Pressure: 0.109615E-06 au 0.322499E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637572E+02 H energy change -2.0736217E-06 H gradient norm 1.1052728E-03 H/a0 max. gradient 2.7179972E-04 H/a0 step length 1.0370300E-02 a0 max. step 2.3889719E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 81 iSCC Total electronic Diff electronic SCC error 1 -0.21890509E+03 0.00000000E+00 0.20680045E-03 2 -0.21890511E+03 -0.25845842E-04 0.13824733E-03 3 -0.21890511E+03 -0.85805141E-08 0.27314751E-04 4 -0.21890511E+03 -0.39237591E-08 0.88869669E-05 Total Energy: -216.3757271551 H -5887.8831 eV Extrapolated to 0K: -216.3757271551 H -5887.8831 eV Total Mermin free energy: -216.3757271551 H -5887.8831 eV Force related energy: -216.3757271551 H -5887.8831 eV Volume: 0.305855E+05 au^3 0.453231E+04 A^3 Pressure: 0.118836E-06 au 0.349629E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637573E+02 H energy change -2.5886903E-06 H gradient norm 1.1842065E-03 H/a0 max. gradient 3.3766319E-04 H/a0 step length 1.5104381E-02 a0 max. step 3.2291129E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 82 iSCC Total electronic Diff electronic SCC error 1 -0.21890511E+03 0.00000000E+00 0.31854152E-03 2 -0.21890513E+03 -0.17484123E-04 0.21604369E-03 3 -0.21890513E+03 -0.60780110E-08 0.32528788E-04 4 -0.21890513E+03 -0.34072798E-08 0.86773548E-05 Total Energy: -216.3757295836 H -5887.8832 eV Extrapolated to 0K: -216.3757295836 H -5887.8832 eV Total Mermin free energy: -216.3757295836 H -5887.8832 eV Force related energy: -216.3757295836 H -5887.8832 eV Volume: 0.305846E+05 au^3 0.453217E+04 A^3 Pressure: 0.126559E-06 au 0.372348E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637573E+02 H energy change -2.4284892E-06 H gradient norm 1.1301118E-03 H/a0 max. gradient 3.1408086E-04 H/a0 step length 1.4152911E-02 a0 max. step 2.8672434E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 83 iSCC Total electronic Diff electronic SCC error 1 -0.21890513E+03 0.00000000E+00 0.34654906E-03 2 -0.21890516E+03 -0.32501678E-04 0.23723857E-03 3 -0.21890516E+03 -0.54031091E-08 0.33647770E-04 4 -0.21890516E+03 -0.33542449E-08 0.84839634E-05 Total Energy: -216.3757320215 H -5887.8832 eV Extrapolated to 0K: -216.3757320215 H -5887.8832 eV Total Mermin free energy: -216.3757320215 H -5887.8832 eV Force related energy: -216.3757320215 H -5887.8832 eV Volume: 0.305839E+05 au^3 0.453207E+04 A^3 Pressure: 0.134201E-06 au 0.394833E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637573E+02 H energy change -2.4379034E-06 H gradient norm 1.1173990E-03 H/a0 max. gradient 2.6415894E-04 H/a0 step length 1.2308849E-02 a0 max. step 2.4317292E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 84 iSCC Total electronic Diff electronic SCC error 1 -0.21890516E+03 0.00000000E+00 0.19959815E-03 2 -0.21890518E+03 -0.20476686E-04 0.13672695E-03 3 -0.21890518E+03 -0.48711968E-08 0.33978971E-04 4 -0.21890518E+03 -0.20299638E-08 0.83388041E-05 Total Energy: -216.3757344361 H -5887.8833 eV Extrapolated to 0K: -216.3757344361 H -5887.8833 eV Total Mermin free energy: -216.3757344361 H -5887.8833 eV Force related energy: -216.3757344361 H -5887.8833 eV Volume: 0.305839E+05 au^3 0.453207E+04 A^3 Pressure: 0.136730E-06 au 0.402274E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637573E+02 H energy change -2.4145874E-06 H gradient norm 1.1820450E-03 H/a0 max. gradient 3.4288185E-04 H/a0 step length 7.0523615E-03 a0 max. step 1.5570466E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 85 iSCC Total electronic Diff electronic SCC error 1 -0.21890518E+03 0.00000000E+00 0.20831954E-03 2 -0.21890520E+03 -0.13974189E-04 0.13937338E-03 3 -0.21890520E+03 -0.81681151E-08 0.35310432E-04 4 -0.21890520E+03 -0.29517651E-08 0.10081026E-04 5 -0.21890520E+03 -0.24604674E-09 0.26670031E-05 Total Energy: -216.3757373494 H -5887.8834 eV Extrapolated to 0K: -216.3757373494 H -5887.8834 eV Total Mermin free energy: -216.3757373494 H -5887.8834 eV Force related energy: -216.3757373494 H -5887.8834 eV Volume: 0.305842E+05 au^3 0.453211E+04 A^3 Pressure: 0.137981E-06 au 0.405955E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637574E+02 H energy change -2.9132850E-06 H gradient norm 1.2915888E-03 H/a0 max. gradient 3.5622787E-04 H/a0 step length 9.5263691E-03 a0 max. step 2.1263531E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 86 iSCC Total electronic Diff electronic SCC error 1 -0.21890520E+03 0.00000000E+00 0.18109577E-03 2 -0.21890522E+03 -0.18868919E-04 0.11894953E-03 3 -0.21890522E+03 -0.76167339E-08 0.34966828E-04 4 -0.21890522E+03 -0.31062086E-08 0.10418961E-04 5 -0.21890522E+03 -0.22237145E-09 0.18192368E-05 Total Energy: -216.3757402812 H -5887.8835 eV Extrapolated to 0K: -216.3757402812 H -5887.8835 eV Total Mermin free energy: -216.3757402812 H -5887.8835 eV Force related energy: -216.3757402812 H -5887.8835 eV Volume: 0.305845E+05 au^3 0.453215E+04 A^3 Pressure: 0.138847E-06 au 0.408501E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637574E+02 H energy change -2.9317558E-06 H gradient norm 1.2980575E-03 H/a0 max. gradient 3.6666533E-04 H/a0 step length 1.1133896E-02 a0 max. step 2.2074060E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 87 iSCC Total electronic Diff electronic SCC error 1 -0.21890522E+03 0.00000000E+00 0.22823037E-03 2 -0.21890523E+03 -0.14035473E-04 0.16773916E-03 3 -0.21890523E+03 -0.83037719E-08 0.50107705E-04 4 -0.21890523E+03 -0.42865906E-08 0.12866883E-04 5 -0.21890523E+03 -0.24792257E-09 0.36779746E-05 Total Energy: -216.3757440326 H -5887.8836 eV Extrapolated to 0K: -216.3757440326 H -5887.8836 eV Total Mermin free energy: -216.3757440326 H -5887.8836 eV Force related energy: -216.3757440326 H -5887.8836 eV Volume: 0.305845E+05 au^3 0.453215E+04 A^3 Pressure: 0.142979E-06 au 0.420659E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637574E+02 H energy change -3.7514311E-06 H gradient norm 1.2711652E-03 H/a0 max. gradient 2.5241598E-04 H/a0 step length 2.1355850E-02 a0 max. step 3.8232845E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 88 iSCC Total electronic Diff electronic SCC error 1 -0.21890523E+03 0.00000000E+00 0.32177263E-03 2 -0.21890533E+03 -0.96199664E-04 0.23441899E-03 3 -0.21890533E+03 -0.84882288E-08 0.52148719E-04 4 -0.21890533E+03 -0.48869992E-08 0.14400501E-04 5 -0.21890533E+03 -0.23678126E-09 0.48023953E-05 Total Energy: -216.3757473975 H -5887.8837 eV Extrapolated to 0K: -216.3757473975 H -5887.8837 eV Total Mermin free energy: -216.3757473975 H -5887.8837 eV Force related energy: -216.3757473975 H -5887.8837 eV Volume: 0.305838E+05 au^3 0.453205E+04 A^3 Pressure: 0.157859E-06 au 0.464437E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637575E+02 H energy change -3.3649414E-06 H gradient norm 1.1581909E-03 H/a0 max. gradient 2.2925495E-04 H/a0 step length 2.5827879E-02 a0 max. step 4.9991477E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 89 iSCC Total electronic Diff electronic SCC error 1 -0.21890533E+03 0.00000000E+00 0.24961501E-03 2 -0.21890535E+03 -0.18568540E-04 0.17722980E-03 3 -0.21890535E+03 -0.42884949E-08 0.29896780E-04 4 -0.21890535E+03 -0.27882265E-08 0.86672163E-05 Total Energy: -216.3757497347 H -5887.8837 eV Extrapolated to 0K: -216.3757497347 H -5887.8837 eV Total Mermin free energy: -216.3757497347 H -5887.8837 eV Force related energy: -216.3757497347 H -5887.8837 eV Volume: 0.305829E+05 au^3 0.453192E+04 A^3 Pressure: 0.168082E-06 au 0.494514E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637575E+02 H energy change -2.3371265E-06 H gradient norm 1.0807541E-03 H/a0 max. gradient 2.4956722E-04 H/a0 step length 1.8993398E-02 a0 max. step 3.9038123E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 90 iSCC Total electronic Diff electronic SCC error 1 -0.21890535E+03 0.00000000E+00 0.15079539E-03 2 -0.21890536E+03 -0.17051402E-04 0.10336552E-03 3 -0.21890536E+03 -0.30913441E-08 0.21492689E-04 4 -0.21890536E+03 -0.19813342E-08 0.59699990E-05 Total Energy: -216.3757516944 H -5887.8838 eV Extrapolated to 0K: -216.3757516944 H -5887.8838 eV Total Mermin free energy: -216.3757516944 H -5887.8838 eV Force related energy: -216.3757516944 H -5887.8838 eV Volume: 0.305831E+05 au^3 0.453195E+04 A^3 Pressure: 0.168404E-06 au 0.495460E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637575E+02 H energy change -1.9597695E-06 H gradient norm 9.8169116E-04 H/a0 max. gradient 2.3965151E-04 H/a0 step length 3.5588799E-03 a0 max. step 6.3228852E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 91 iSCC Total electronic Diff electronic SCC error 1 -0.21890536E+03 0.00000000E+00 0.19286919E-03 2 -0.21890536E+03 0.65059088E-05 0.12305450E-03 3 -0.21890536E+03 -0.61865819E-08 0.32351615E-04 4 -0.21890536E+03 -0.33375613E-08 0.81807173E-05 Total Energy: -216.3757539474 H -5887.8838 eV Extrapolated to 0K: -216.3757539474 H -5887.8838 eV Total Mermin free energy: -216.3757539474 H -5887.8838 eV Force related energy: -216.3757539474 H -5887.8838 eV Volume: 0.305835E+05 au^3 0.453201E+04 A^3 Pressure: 0.167067E-06 au 0.491527E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637575E+02 H energy change -2.2529214E-06 H gradient norm 9.7680579E-04 H/a0 max. gradient 2.2590036E-04 H/a0 step length 6.1037489E-03 a0 max. step 1.3717358E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 92 iSCC Total electronic Diff electronic SCC error 1 -0.21890536E+03 0.00000000E+00 0.11847453E-03 2 -0.21890545E+03 -0.88256580E-04 0.75567649E-04 3 -0.21890545E+03 -0.30278500E-08 0.16078541E-04 4 -0.21890545E+03 -0.13759234E-08 0.60355881E-05 Total Energy: -216.3757556260 H -5887.8839 eV Extrapolated to 0K: -216.3757556260 H -5887.8839 eV Total Mermin free energy: -216.3757556260 H -5887.8839 eV Force related energy: -216.3757556260 H -5887.8839 eV Volume: 0.305838E+05 au^3 0.453205E+04 A^3 Pressure: 0.175502E-06 au 0.516345E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637576E+02 H energy change -1.6786015E-06 H gradient norm 9.9093316E-04 H/a0 max. gradient 2.1625834E-04 H/a0 step length 7.5535191E-03 a0 max. step 1.6953409E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 93 iSCC Total electronic Diff electronic SCC error 1 -0.21890545E+03 0.00000000E+00 0.11754414E-03 2 -0.21890557E+03 -0.12724792E-03 0.73956853E-04 3 -0.21890557E+03 -0.56926694E-08 0.22146451E-04 4 -0.21890557E+03 -0.24465407E-08 0.86786192E-05 Total Energy: -216.3757582346 H -5887.8840 eV Extrapolated to 0K: -216.3757582346 H -5887.8840 eV Total Mermin free energy: -216.3757582346 H -5887.8840 eV Force related energy: -216.3757582346 H -5887.8840 eV Volume: 0.305837E+05 au^3 0.453204E+04 A^3 Pressure: 0.189942E-06 au 0.558830E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637576E+02 H energy change -2.6086224E-06 H gradient norm 1.0702379E-03 H/a0 max. gradient 2.2462703E-04 H/a0 step length 2.1907006E-02 a0 max. step 3.6356969E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 94 iSCC Total electronic Diff electronic SCC error 1 -0.21890557E+03 0.00000000E+00 0.11894639E-03 2 -0.21890564E+03 -0.62743544E-04 0.55818128E-04 3 -0.21890564E+03 -0.45047273E-08 0.21283367E-04 4 -0.21890564E+03 -0.17406592E-08 0.91540010E-05 Total Energy: -216.3757603725 H -5887.8840 eV Extrapolated to 0K: -216.3757603725 H -5887.8840 eV Total Mermin free energy: -216.3757603725 H -5887.8840 eV Force related energy: -216.3757603725 H -5887.8840 eV Volume: 0.305839E+05 au^3 0.453206E+04 A^3 Pressure: 0.192909E-06 au 0.567559E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637576E+02 H energy change -2.1378882E-06 H gradient norm 1.0555678E-03 H/a0 max. gradient 2.2224013E-04 H/a0 step length 1.9276273E-02 a0 max. step 3.0929884E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 95 iSCC Total electronic Diff electronic SCC error 1 -0.21890564E+03 0.00000000E+00 0.14296225E-03 2 -0.21890557E+03 0.62470716E-04 0.95633813E-04 3 -0.21890557E+03 -0.50598601E-08 0.20987740E-04 4 -0.21890557E+03 -0.23038353E-08 0.75254095E-05 Total Energy: -216.3757625453 H -5887.8841 eV Extrapolated to 0K: -216.3757625453 H -5887.8841 eV Total Mermin free energy: -216.3757625453 H -5887.8841 eV Force related energy: -216.3757625453 H -5887.8841 eV Volume: 0.305840E+05 au^3 0.453209E+04 A^3 Pressure: 0.182455E-06 au 0.536802E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637576E+02 H energy change -2.1728222E-06 H gradient norm 9.8241576E-04 H/a0 max. gradient 2.0629637E-04 H/a0 step length 1.9070345E-02 a0 max. step 2.9635731E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 96 iSCC Total electronic Diff electronic SCC error 1 -0.21890557E+03 0.00000000E+00 0.14792112E-03 2 -0.21890551E+03 0.64882524E-04 0.92328881E-04 3 -0.21890551E+03 -0.31515981E-08 0.20256770E-04 4 -0.21890551E+03 -0.18588366E-08 0.67732790E-05 Total Energy: -216.3757642636 H -5887.8841 eV Extrapolated to 0K: -216.3757642636 H -5887.8841 eV Total Mermin free energy: -216.3757642636 H -5887.8841 eV Force related energy: -216.3757642636 H -5887.8841 eV Volume: 0.305842E+05 au^3 0.453212E+04 A^3 Pressure: 0.171775E-06 au 0.505380E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637576E+02 H energy change -1.7182573E-06 H gradient norm 8.7752719E-04 H/a0 max. gradient 1.8498670E-04 H/a0 step length 4.4557960E-03 a0 max. step 1.1435116E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 97 iSCC Total electronic Diff electronic SCC error 1 -0.21890551E+03 0.00000000E+00 0.18259956E-03 2 -0.21890538E+03 0.12840216E-03 0.12081519E-03 3 -0.21890538E+03 -0.54666316E-08 0.24808393E-04 4 -0.21890538E+03 -0.30614444E-08 0.97620671E-05 Total Energy: -216.3757658456 H -5887.8842 eV Extrapolated to 0K: -216.3757658456 H -5887.8842 eV Total Mermin free energy: -216.3757658456 H -5887.8842 eV Force related energy: -216.3757658456 H -5887.8842 eV Volume: 0.305845E+05 au^3 0.453216E+04 A^3 Pressure: 0.155275E-06 au 0.456835E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637577E+02 H energy change -1.5820467E-06 H gradient norm 8.0179796E-04 H/a0 max. gradient 1.6279348E-04 H/a0 step length 5.8576813E-03 a0 max. step 1.3418544E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 98 iSCC Total electronic Diff electronic SCC error 1 -0.21890538E+03 0.00000000E+00 0.99689937E-04 2 -0.21890537E+03 0.77620982E-05 0.62086947E-04 3 -0.21890537E+03 -0.20922073E-08 0.13437867E-04 4 -0.21890537E+03 -0.10056738E-08 0.60237096E-05 Total Energy: -216.3757667889 H -5887.8842 eV Extrapolated to 0K: -216.3757667889 H -5887.8842 eV Total Mermin free energy: -216.3757667889 H -5887.8842 eV Force related energy: -216.3757667889 H -5887.8842 eV Volume: 0.305848E+05 au^3 0.453219E+04 A^3 Pressure: 0.153056E-06 au 0.450307E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637577E+02 H energy change -9.4330980E-07 H gradient norm 7.6528307E-04 H/a0 max. gradient 1.4618402E-04 H/a0 step length 3.8043064E-03 a0 max. step 8.8513954E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 99 iSCC Total electronic Diff electronic SCC error 1 -0.21890537E+03 0.00000000E+00 0.85788363E-04 2 -0.21890542E+03 -0.45469482E-04 0.60808598E-04 3 -0.21890542E+03 -0.21978792E-08 0.12839191E-04 4 -0.21890542E+03 -0.10567192E-08 0.48598896E-05 Total Energy: -216.3757680238 H -5887.8842 eV Extrapolated to 0K: -216.3757680238 H -5887.8842 eV Total Mermin free energy: -216.3757680238 H -5887.8842 eV Force related energy: -216.3757680238 H -5887.8842 eV Volume: 0.305851E+05 au^3 0.453224E+04 A^3 Pressure: 0.155973E-06 au 0.458888E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637577E+02 H energy change -1.2348902E-06 H gradient norm 7.4819644E-04 H/a0 max. gradient 1.6282804E-04 H/a0 step length 5.7618356E-03 a0 max. step 1.4025312E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 100 iSCC Total electronic Diff electronic SCC error 1 -0.21890542E+03 0.00000000E+00 0.87125108E-04 2 -0.21890542E+03 0.19612237E-05 0.58157115E-04 3 -0.21890542E+03 -0.19468303E-08 0.15939586E-04 4 -0.21890542E+03 -0.10625740E-08 0.36811767E-05 Total Energy: -216.3757695082 H -5887.8843 eV Extrapolated to 0K: -216.3757695082 H -5887.8843 eV Total Mermin free energy: -216.3757695082 H -5887.8843 eV Force related energy: -216.3757695082 H -5887.8843 eV Volume: 0.305859E+05 au^3 0.453236E+04 A^3 Pressure: 0.149799E-06 au 0.440723E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637577E+02 H energy change -1.4844394E-06 H gradient norm 8.0670426E-04 H/a0 max. gradient 1.7787862E-04 H/a0 step length 1.9562425E-02 a0 max. step 3.3926715E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 101 iSCC Total electronic Diff electronic SCC error 1 -0.21890542E+03 0.00000000E+00 0.11771604E-03 2 -0.21890548E+03 -0.63046448E-04 0.85371286E-04 3 -0.21890548E+03 -0.17517721E-08 0.21297359E-04 4 -0.21890548E+03 -0.10149961E-08 0.56597435E-05 Total Energy: -216.3757703992 H -5887.8843 eV Extrapolated to 0K: -216.3757703992 H -5887.8843 eV Total Mermin free energy: -216.3757703992 H -5887.8843 eV Force related energy: -216.3757703992 H -5887.8843 eV Volume: 0.305859E+05 au^3 0.453236E+04 A^3 Pressure: 0.157014E-06 au 0.461952E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637577E+02 H energy change -8.9095329E-07 H gradient norm 6.8689192E-04 H/a0 max. gradient 1.4190943E-04 H/a0 step length 2.4495602E-03 a0 max. step 5.3491273E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 102 iSCC Total electronic Diff electronic SCC error 1 -0.21890548E+03 0.00000000E+00 0.17498405E-03 2 -0.21890553E+03 -0.51401109E-04 0.12995735E-03 3 -0.21890553E+03 -0.39793520E-08 0.29510505E-04 4 -0.21890553E+03 -0.23246400E-08 0.10520042E-04 5 -0.21890553E+03 -0.17340085E-09 0.28354418E-05 Total Energy: -216.3757713407 H -5887.8843 eV Extrapolated to 0K: -216.3757713407 H -5887.8843 eV Total Mermin free energy: -216.3757713407 H -5887.8843 eV Force related energy: -216.3757713407 H -5887.8843 eV Volume: 0.305858E+05 au^3 0.453235E+04 A^3 Pressure: 0.163343E-06 au 0.480571E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637577E+02 H energy change -9.4149644E-07 H gradient norm 6.2931641E-04 H/a0 max. gradient 1.4690039E-04 H/a0 step length 3.5784038E-03 a0 max. step 7.3430056E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 103 iSCC Total electronic Diff electronic SCC error 1 -0.21890553E+03 0.00000000E+00 0.10803223E-03 2 -0.21890545E+03 0.82289245E-04 0.75242659E-04 3 -0.21890545E+03 -0.25709710E-08 0.18580619E-04 4 -0.21890545E+03 -0.13940280E-08 0.51896279E-05 Total Energy: -216.3757723520 H -5887.8843 eV Extrapolated to 0K: -216.3757723520 H -5887.8843 eV Total Mermin free energy: -216.3757723520 H -5887.8843 eV Force related energy: -216.3757723520 H -5887.8843 eV Volume: 0.305866E+05 au^3 0.453247E+04 A^3 Pressure: 0.148979E-06 au 0.438311E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637577E+02 H energy change -1.0112687E-06 H gradient norm 6.8150570E-04 H/a0 max. gradient 1.2852655E-04 H/a0 step length 1.9925971E-02 a0 max. step 3.4810325E-03 a0 -------------------------------------------------------------------------------- *** Geometry step: 104 iSCC Total electronic Diff electronic SCC error 1 -0.21890545E+03 0.00000000E+00 0.98010902E-04 2 -0.21890541E+03 0.36861773E-04 0.63602054E-04 3 -0.21890541E+03 -0.17344917E-08 0.15624584E-04 4 -0.21890541E+03 -0.61641003E-09 0.44617037E-05 Total Energy: -216.3757729961 H -5887.8844 eV Extrapolated to 0K: -216.3757729961 H -5887.8844 eV Total Mermin free energy: -216.3757729961 H -5887.8844 eV Force related energy: -216.3757729961 H -5887.8844 eV Volume: 0.305867E+05 au^3 0.453248E+04 A^3 Pressure: 0.145493E-06 au 0.428056E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637577E+02 H energy change -6.4414803E-07 H gradient norm 6.2760193E-04 H/a0 max. gradient 1.4036894E-04 H/a0 step length 2.5770658E-03 a0 max. step 5.6939013E-04 a0 -------------------------------------------------------------------------------- *** Geometry step: 105 iSCC Total electronic Diff electronic SCC error 1 -0.21890541E+03 0.00000000E+00 0.20974166E-03 2 -0.21890532E+03 0.88948181E-04 0.11156224E-03 3 -0.21890532E+03 -0.10565856E-07 0.43246720E-04 4 -0.21890532E+03 -0.38984069E-08 0.15369424E-04 5 -0.21890532E+03 -0.26437874E-09 0.26602746E-05 Total Energy: -216.3757741818 H -5887.8844 eV Extrapolated to 0K: -216.3757741818 H -5887.8844 eV Total Mermin free energy: -216.3757741818 H -5887.8844 eV Force related energy: -216.3757741818 H -5887.8844 eV Volume: 0.305869E+05 au^3 0.453251E+04 A^3 Pressure: 0.135506E-06 au 0.398671E+07 Pa >> Charges saved for restart in charges.bin total energy -2.1637577E+02 H energy change -1.1857071E-06 H gradient norm 4.9223644E-04 H/a0 max. gradient 9.2689161E-05 H/a0 step length 7.2438824E-03 a0 max. step 1.7406915E-03 a0 Geometry converged -------------------------------------------------------------------------------- DFTB+ running times cpu [s] wall clock [s] -------------------------------------------------------------------------------- Global initialisation + 0.02 ( 0.0%) 10.44 ( 0.7%) Pre-SCC initialisation + 1137.03 ( 81.6%) 1140.94 ( 78.9%) SCC + 206.15 ( 14.8%) 231.07 ( 16.0%) Post-SCC processing + 50.32 ( 3.6%) 63.87 ( 4.4%) Post-geometry optimisation + 0.01 ( 0.0%) 0.01 ( 0.0%) -------------------------------------------------------------------------------- Missing + 0.01 ( 0.0%) 0.01 ( 0.0%) Total = 1393.54 (100.0%) 1446.33 (100.0%) --------------------------------------------------------------------------------