From db4f13a9ff2ebd5997f7ac6d145927f2797b69f9 Mon Sep 17 00:00:00 2001 From: Martina Stella <martinastella@phpca3.ph.kcl.ac.uk> Date: Tue, 27 Sep 2016 13:23:54 +0100 Subject: [PATCH] few new tests --- .../nomad_lab/parsers/OnetepParserSpec.scala | 20 + test/examples/benz_dim/benzene_dimer_vdw.dat | 76 + test/examples/benz_dim/benzene_dimer_vdw.gs | 162 ++ test/examples/benz_dim/benzene_dimer_vdw.out | 2128 +++++++++++++++++ test/examples/fluor/12-difluoroethane.dat | 69 + test/examples/fluor/12-difluoroethane.out | 495 ++++ 6 files changed, 2950 insertions(+) create mode 100644 test/examples/benz_dim/benzene_dimer_vdw.dat create mode 100644 test/examples/benz_dim/benzene_dimer_vdw.gs create mode 100644 test/examples/benz_dim/benzene_dimer_vdw.out create mode 100644 test/examples/fluor/12-difluoroethane.dat create mode 100644 test/examples/fluor/12-difluoroethane.out diff --git a/src/test/scala/eu/nomad_lab/parsers/OnetepParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/OnetepParserSpec.scala index 11f87f3..a264e0e 100644 --- a/src/test/scala/eu/nomad_lab/parsers/OnetepParserSpec.scala +++ b/src/test/scala/eu/nomad_lab/parsers/OnetepParserSpec.scala @@ -63,4 +63,24 @@ object OnetepParserSpec_5 extends Specification { ParserRun.parse(OnetepParser, "parsers/onetep/test/examples/TS/reac.out", "json") must_== ParseResult.ParseSuccess } } +} +object OnetepParserSpec_6 extends Specification { + "OnetepParserTest" >> { + "test with json-events" >> { + ParserRun.parse(OnetepParser, "parsers/onetep/test/examples/benz_dim/benzene_dimer_vdw.out", "json-events") must_== ParseResult.ParseSuccess + } + "test with json" >> { + ParserRun.parse(OnetepParser, "parsers/onetep/test/examples/benz_dim/benzene_dimer_vdw.out", "json") must_== ParseResult.ParseSuccess + } + } +} +object OnetepParserSpec_7 extends Specification { + "OnetepParserTest" >> { + "test with json-events" >> { + ParserRun.parse(OnetepParser, "parsers/onetep/test/examples/flour/12-difluoroethane.out", "json-events") must_== ParseResult.ParseSuccess + } + "test with json" >> { + ParserRun.parse(OnetepParser, "parsers/onetep/test/examples/flour/12-difluoroethane.out", "json") must_== ParseResult.ParseSuccess + } + } } \ No newline at end of file diff --git a/test/examples/benz_dim/benzene_dimer_vdw.dat b/test/examples/benz_dim/benzene_dimer_vdw.dat new file mode 100644 index 0000000..bec4be2 --- /dev/null +++ b/test/examples/benz_dim/benzene_dimer_vdw.dat @@ -0,0 +1,76 @@ +!====================================================! +! Input for calculation with the ONETEP program ! +! ! +! Quality Control file for: EMPIRICAL DISPERSION ! +! ! +! Created by Chris-Kriton Skylaris on 26/08/2008 ! +! ! +! School of Chemistry ! +! University of Southampton ! +! Highfield ! +! Southampton SO17 1BJ ! +! UK ! +! ! +!====================================================! + +cutoff_energy: 300 eV +xc_functional: PBE +k_zero: 2.0 +occ_mix: 1.0 +elec_cg_max: 0 +ngwfthresholdorig: 0.0001 +maxit_pen 3 +output_detail: NORMAL +timings_level: 0 +print_qc: T + +TASK: GEOMETRYOPTIMIZATION +geom_reuse_dk_ngwfs: F +geommaxiter: 2 +write_xyz: T +write_forces: T + +dispersion: 1 + +%block lattice_cart +28.345894694999998 0.000000000000000 0.000000000000000 + 0.000000000000000 28.345894694999998 0.000000000000000 + 0.000000000000000 0.000000000000000 28.345894694999998 +%endblock lattice_cart + +%block positions_abs +C1 12.06103311501276 14.79618933989781 12.56968765073237 +C1 13.38377349568522 12.50503649893887 12.56968765073237 +C1 16.02941592614548 12.50506072778843 12.56968765073237 +C1 17.35214135134191 14.79618924949030 12.56968765073237 +C1 16.02940103348407 17.08734207968236 12.56968765073237 +C1 13.38375860425874 17.08731790320416 12.56968765073237 +H1 10.26577551515831 14.79617327560041 12.56968765073237 +H1 12.48620436333100 10.95033471077128 12.56968765073237 +H1 16.92699430309699 10.95034477087888 12.56968765073237 +H1 19.14739895130389 14.79620529985227 12.56968765073237 +H1 16.92697020499263 18.64204382097470 12.56968765073237 +H1 12.48618024943565 18.64203389332486 12.56968765073237 +C1 11.90269841548432 14.65205129002439 16.72953095050915 +C1 13.22543879615679 12.36089844906545 16.72953095050915 +C1 15.87108122661704 12.36092267791500 16.72953095050915 +C1 17.19380665181347 14.65205119961687 16.72953095050915 +C1 15.87106633395565 16.94320402980893 16.72953095050915 +C1 13.22542390473030 16.94317985333074 16.72953095050915 +H1 10.10744081562988 14.65203522572698 16.72953095050915 +H1 12.32786966380257 10.80619666089786 16.72953095050915 +H1 16.76865960356855 10.80620672100546 16.72953095050915 +H1 18.98906425177546 14.65206724997884 16.72953095050915 +H1 16.76863550546419 18.49790577110127 16.72953095050915 +H1 12.32784554990721 18.49789584345142 16.72953095050915 +%endblock positions_abs + +%block species +C1 C 6 4 6.5 +H1 H 1 1 6.0 +%endblock species + +%block species_pot +C1 "../../pseudo/carbon.recpot" +H1 "../../pseudo/hydrogen.recpot" +%endblock species_pot diff --git a/test/examples/benz_dim/benzene_dimer_vdw.gs b/test/examples/benz_dim/benzene_dimer_vdw.gs new file mode 100644 index 0000000..9988065 --- /dev/null +++ b/test/examples/benz_dim/benzene_dimer_vdw.gs @@ -0,0 +1,162 @@ + 0 + -7.38696549E+001 -7.38696549E+001 <-- E + 2.83458947E+001 0.00000000E+000 0.00000000E+000 <-- h + 0.00000000E+000 2.83458947E+001 0.00000000E+000 <-- h + 0.00000000E+000 0.00000000E+000 2.83458947E+001 <-- h + C 1 1.20610331E+001 1.47961893E+001 1.25696877E+001 <-- R + C 1 1.33837735E+001 1.25050365E+001 1.25696877E+001 <-- R + C 1 1.60294159E+001 1.25050607E+001 1.25696877E+001 <-- R + C 1 1.73521414E+001 1.47961892E+001 1.25696877E+001 <-- R + C 1 1.60294010E+001 1.70873421E+001 1.25696877E+001 <-- R + C 1 1.33837586E+001 1.70873179E+001 1.25696877E+001 <-- R + H 1 1.02657755E+001 1.47961733E+001 1.25696877E+001 <-- R + H 1 1.24862044E+001 1.09503347E+001 1.25696877E+001 <-- R + H 1 1.69269943E+001 1.09503448E+001 1.25696877E+001 <-- R + H 1 1.91473990E+001 1.47962053E+001 1.25696877E+001 <-- R + H 1 1.69269702E+001 1.86420438E+001 1.25696877E+001 <-- R + H 1 1.24861802E+001 1.86420339E+001 1.25696877E+001 <-- R + C 1 1.19026984E+001 1.46520513E+001 1.67295310E+001 <-- R + C 1 1.32254388E+001 1.23608984E+001 1.67295310E+001 <-- R + C 1 1.58710812E+001 1.23609227E+001 1.67295310E+001 <-- R + C 1 1.71938067E+001 1.46520512E+001 1.67295310E+001 <-- R + C 1 1.58710663E+001 1.69432040E+001 1.67295310E+001 <-- R + C 1 1.32254239E+001 1.69431799E+001 1.67295310E+001 <-- R + H 1 1.01074408E+001 1.46520352E+001 1.67295310E+001 <-- R + H 1 1.23278697E+001 1.08061967E+001 1.67295310E+001 <-- R + H 1 1.67686596E+001 1.08062067E+001 1.67295310E+001 <-- R + H 1 1.89890643E+001 1.46520672E+001 1.67295310E+001 <-- R + H 1 1.67686355E+001 1.84979058E+001 1.67295310E+001 <-- R + H 1 1.23278455E+001 1.84978958E+001 1.67295310E+001 <-- R + C 1 1.36877750E-001 1.29944082E-002 -6.66039378E-002 <-- F + C 1 4.37952446E-003 1.07978683E-001 -6.60984590E-002 <-- F + C 1 -1.33036057E-002 1.10384007E-001 -6.85112354E-002 <-- F + C 1 -1.24811478E-001 1.27881628E-002 -7.20140950E-002 <-- F + C 1 -1.59852512E-002 -1.00128914E-001 -7.17216744E-002 <-- F + C 1 6.66318594E-003 -9.78129579E-002 -6.99139670E-002 <-- F + H 1 -1.57186935E-001 -3.25184906E-003 1.11162734E-003 <-- F + H 1 -8.36645204E-002 -1.25899146E-001 1.28628105E-003 <-- F + H 1 8.61448090E-002 -1.25910323E-001 9.17063862E-004 <-- F + H 1 1.65347449E-001 -3.11854828E-003 1.74860003E-004 <-- F + H 1 8.59057980E-002 1.21686353E-001 -1.03036395E-004 <-- F + H 1 -8.33491296E-002 1.21760275E-001 5.81734459E-004 <-- F + C 1 1.21249810E-001 -3.29492259E-003 6.85303084E-002 <-- F + C 1 8.61819836E-003 1.08071076E-001 6.86355060E-002 <-- F + C 1 -1.18807337E-002 1.05824629E-001 6.71204383E-002 <-- F + C 1 -1.27053900E-001 -2.47916873E-003 6.37865088E-002 <-- F + C 1 -1.16426015E-002 -1.12994738E-001 6.33477186E-002 <-- F + C 1 8.94943017E-003 -1.14771323E-001 6.54350037E-002 <-- F + H 1 -1.60300322E-001 -2.33347662E-003 2.66543460E-003 <-- F + H 1 -8.38359035E-002 -1.26858288E-001 3.05163411E-003 <-- F + H 1 8.61733815E-002 -1.26941909E-001 2.40727036E-003 <-- F + H 1 1.60442890E-001 -2.37383174E-003 1.74362648E-003 <-- F + H 1 8.57625375E-002 1.23340237E-001 1.92479158E-003 <-- F + H 1 -8.35003825E-002 1.23341564E-001 2.24659753E-003 <-- F + + 1 + -7.40503422E+001 -7.40503422E+001 <-- E + 2.83458947E+001 0.00000000E+000 0.00000000E+000 <-- h + 0.00000000E+000 2.83458947E+001 0.00000000E+000 <-- h + 0.00000000E+000 0.00000000E+000 2.83458947E+001 <-- h + C 1 1.22607478E+001 1.48151491E+001 1.24725076E+001 <-- R + C 1 1.33901635E+001 1.26625853E+001 1.24732452E+001 <-- R + C 1 1.60100050E+001 1.26661191E+001 1.24697247E+001 <-- R + C 1 1.71700323E+001 1.48148481E+001 1.24646138E+001 <-- R + C 1 1.60060774E+001 1.69412467E+001 1.24650405E+001 <-- R + C 1 1.33934807E+001 1.69446016E+001 1.24676781E+001 <-- R + H 1 1.00364283E+001 1.47914286E+001 1.25713096E+001 <-- R + H 1 1.23641317E+001 1.07666386E+001 1.25715644E+001 <-- R + H 1 1.70526859E+001 1.07666324E+001 1.25710257E+001 <-- R + H 1 1.93886530E+001 1.47916551E+001 1.25699428E+001 <-- R + H 1 1.70523131E+001 1.88195931E+001 1.25695373E+001 <-- R + H 1 1.23645678E+001 1.88196911E+001 1.25705364E+001 <-- R + C 1 1.20796108E+001 1.46472438E+001 1.68295217E+001 <-- R + C 1 1.32380134E+001 1.25185821E+001 1.68296752E+001 <-- R + C 1 1.58537464E+001 1.25153286E+001 1.68274646E+001 <-- R + C 1 1.70084257E+001 1.46484339E+001 1.68226001E+001 <-- R + C 1 1.58540789E+001 1.67783364E+001 1.68219599E+001 <-- R + C 1 1.32384818E+001 1.67757201E+001 1.68250054E+001 <-- R + H 1 9.87355091E+000 1.46486305E+001 1.67334200E+001 <-- R + H 1 1.22055469E+001 1.06211011E+001 1.67339835E+001 <-- R + H 1 1.68943929E+001 1.06209892E+001 1.67330433E+001 <-- R + H 1 1.92231622E+001 1.46486037E+001 1.67320750E+001 <-- R + H 1 1.68937693E+001 1.86778682E+001 1.67323394E+001 <-- R + H 1 1.22060124E+001 1.86778602E+001 1.67328089E+001 <-- R + C 1 -1.76280215E-001 3.32201073E-003 -4.70719011E-002 <-- F + C 1 -2.73771835E-002 -1.46619273E-001 -4.85526496E-002 <-- F + C 1 2.43495042E-002 -1.43731798E-001 -4.95613241E-002 <-- F + C 1 1.80834322E-001 4.14856462E-003 -4.84842261E-002 <-- F + C 1 2.15294042E-002 1.45346571E-001 -5.04893872E-002 <-- F + C 1 -2.41131407E-002 1.48798341E-001 -4.98359144E-002 <-- F + H 1 -6.21462014E-003 6.34713688E-004 -3.20221352E-003 <-- F + H 1 -5.45933898E-004 8.70271153E-003 -2.11349545E-003 <-- F + H 1 -1.01822984E-003 1.07180124E-002 -2.46436694E-003 <-- F + H 1 1.12354659E-002 8.47063201E-004 -3.94277696E-003 <-- F + H 1 5.35560955E-004 -8.34317440E-003 -2.70524573E-003 <-- F + H 1 -2.12937351E-003 -6.35965562E-003 -2.19860232E-003 <-- F + C 1 -1.84626539E-001 2.65084587E-003 4.70793964E-002 <-- F + C 1 -2.60352765E-002 -1.52545934E-001 4.93351456E-002 <-- F + C 1 2.82181804E-002 -1.50151368E-001 4.84930029E-002 <-- F + C 1 1.79759067E-001 5.29881487E-004 4.57900224E-002 <-- F + C 1 2.63662864E-002 1.42164724E-001 4.65101965E-002 <-- F + C 1 -2.53132077E-002 1.42660919E-001 4.76607675E-002 <-- F + H 1 -1.30615440E-002 -1.40517555E-004 4.92695549E-003 <-- F + H 1 1.66751174E-003 9.72069201E-003 4.38642803E-003 <-- F + H 1 -5.42107428E-004 1.00021912E-002 4.08187269E-003 <-- F + H 1 1.15073590E-002 -1.13180010E-004 4.63935549E-003 <-- F + H 1 -8.43294897E-004 -1.12510923E-002 3.75189848E-003 <-- F + H 1 2.09800461E-003 -1.09912476E-002 3.96706187E-003 <-- F + + 2 + -7.43214236E+001 -7.43214236E+001 <-- E + 2.83458947E+001 0.00000000E+000 0.00000000E+000 <-- h + 0.00000000E+000 2.83458947E+001 0.00000000E+000 <-- h + 0.00000000E+000 0.00000000E+000 2.83458947E+001 <-- h + C 1 1.20207937E+001 1.48317402E+001 1.23284924E+001 <-- R + C 1 1.33398175E+001 1.24584585E+001 1.23267150E+001 <-- R + C 1 1.60474920E+001 1.24695243E+001 1.23193448E+001 <-- R + C 1 1.74282767E+001 1.48329019E+001 1.23136336E+001 <-- R + C 1 1.60359505E+001 1.71489585E+001 1.23103508E+001 <-- R + C 1 1.33513115E+001 1.71608839E+001 1.23156720E+001 <-- R + H 1 9.90241539E+000 1.47901544E+001 1.25658853E+001 <-- R + H 1 1.22982232E+001 1.06861546E+001 1.25684126E+001 <-- R + H 1 1.71174461E+001 1.06900956E+001 1.25668990E+001 <-- R + H 1 1.95388456E+001 1.47909011E+001 1.25623388E+001 <-- R + H 1 1.71199381E+001 1.88975182E+001 1.25641472E+001 <-- R + H 1 1.22957955E+001 1.89015670E+001 1.25666715E+001 <-- R + C 1 1.18111623E+001 1.46498938E+001 1.69750445E+001 <-- R + C 1 1.31935862E+001 1.23028931E+001 1.69797075E+001 <-- R + C 1 1.58999301E+001 1.23025991E+001 1.69746697E+001 <-- R + C 1 1.72628217E+001 1.46475528E+001 1.69619157E+001 <-- R + C 1 1.58968120E+001 1.69698319E+001 1.69623491E+001 <-- R + C 1 1.31957287E+001 1.69668128E+001 1.69692707E+001 <-- R + H 1 9.72368511E+000 1.46465463E+001 1.67451570E+001 <-- R + H 1 1.21438505E+001 1.05418720E+001 1.67449587E+001 <-- R + H 1 1.69601098E+001 1.05422478E+001 1.67429214E+001 <-- R + H 1 1.93700877E+001 1.46465419E+001 1.67425331E+001 <-- R + H 1 1.69585767E+001 1.87513669E+001 1.67411958E+001 <-- R + H 1 1.21454210E+001 1.87518700E+001 1.67423371E+001 <-- R + C 1 2.11808419E-002 -2.03564490E-003 -3.80139024E-002 <-- F + C 1 -4.49997946E-002 1.93532428E-002 -3.75303090E-002 <-- F + C 1 4.91585057E-002 1.57085335E-002 -3.63366525E-002 <-- F + C 1 -4.36962291E-002 -2.76395817E-003 -4.00929288E-002 <-- F + C 1 5.59676278E-002 -1.16619240E-003 -3.73834232E-002 <-- F + C 1 -5.21462764E-002 -4.19465368E-003 -3.85419287E-002 <-- F + H 1 -2.55921563E-002 -1.07791279E-003 -3.44261404E-003 <-- F + H 1 -9.75392110E-003 -1.60993542E-002 -2.53991873E-003 <-- F + H 1 6.31281164E-003 -1.17827322E-002 -3.65342876E-003 <-- F + H 1 2.50280154E-002 -1.02547501E-003 -4.02743877E-003 <-- F + H 1 8.32679613E-003 1.06023094E-002 -3.05754070E-003 <-- F + H 1 -1.21662917E-002 1.50308242E-002 -1.96054608E-003 <-- F + C 1 4.24527932E-002 -6.21754963E-003 4.29880292E-002 <-- F + C 1 -4.41068321E-002 1.98993595E-002 4.03166077E-002 <-- F + C 1 4.61993563E-002 1.57309746E-002 3.97590803E-002 <-- F + C 1 -2.92413082E-002 -4.10567506E-003 4.00724942E-002 <-- F + C 1 5.10866118E-002 -1.01775089E-002 3.73335509E-002 <-- F + C 1 -4.77194612E-002 -1.14371453E-002 3.78868143E-002 <-- F + H 1 -3.18885673E-002 -2.19355613E-003 1.20498039E-003 <-- F + H 1 -8.58065214E-003 -1.74234391E-002 1.13112033E-003 <-- F + H 1 1.07132230E-002 -1.59318646E-002 1.20566059E-003 <-- F + H 1 3.11043323E-002 -2.27825222E-003 1.76721491E-003 <-- F + H 1 7.79206106E-003 6.26529872E-003 1.49321815E-003 <-- F + H 1 -5.43148625E-003 7.32037168E-003 1.42186082E-003 <-- F + diff --git a/test/examples/benz_dim/benzene_dimer_vdw.out b/test/examples/benz_dim/benzene_dimer_vdw.out new file mode 100644 index 0000000..f2e6b64 --- /dev/null +++ b/test/examples/benz_dim/benzene_dimer_vdw.out @@ -0,0 +1,2128 @@ + +---------------------------------------------------------------+ + | | + | ####### # # ####### ####### ####### ###### | + | # # ## # # # # # # | + | # # # # # # # # # # | + | # # # # # ##### # ##### ###### | + | # # # # # # # # # | + | # # # ## # # # # | + | ####### # # ####### # ####### # | + | | + | Linear-Scaling Ab Initio Total Energy Program | + | | + | Release for academic collaborators of ODG | + | Version 4.5.3.32 | + | | + +---------------------------------------------------------------+ + | | + | Authors: | + | Jacek Dziedzic, Peter D. Haynes, Nicholas D. M. Hine, | + | Arash. A. Mostofi, Mike C. Payne and Chris-Kriton Skylaris | + | | + | Contributors: | + | J. Aarons, L. Andrinopoulos, P. W. Avraam, R. A. Bell, | + | S. J. Clark, G. C. Constantinescu, F. Corsetti, N. Corsini, | + | O. Dieguez, S. M. M. Dubois, J. M. Escartin, A. Greco, | + | H. H. Helal, Q. O. Hill, L. P. Lee, J.-H. Li, | + | E. B. Linscott, G. Moynihan, D. D. O`Regan, O. K. Okan, | + | M. J. S. Phipps, C. J. Pickard, M. I. J. Probert, | + | L. E. Ratcliff, M. Robinson, A. Ruiz Serrano, J. S. Spencer, | + | E. W. Tait, G. Teobaldi, D. Turban, V. Vitale, | + | K. A. Wilkinson, C. Weber, J. C. Womack | + | and T. J. Zuehlsdorff | + | | + | Copyright (c) 2004-2016 | + | | + | Please cite: | + | "Introducing ONETEP: Linear-scaling density functional | + | simulations on parallel computers". | + | C.-K. Skylaris, P. D. Haynes, A. A. Mostofi, M. C. Payne. | + | J. Chem. Phys. 122 084119 (2005). | + | | + | in all publications arising from your use of ONETEP. | + | | + +---------------------------------------------------------------+ + | | + | ONETEP is based on developments described in the following | + | publications: | + | | + | "Nonorthogonal generalized Wannier function pseudopotential | + | plane-wave method". | + | C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, O. Dieguez, | + | M. C. Payne. | + | Phys. Rev. B 66 035119 (2002). | + | | + | "Preconditioned iterative minimization for linear-scaling | + | electronic structure calculations". | + | A. A. Mostofi, P. D. Haynes, C.-K. Skylaris, M. C. Payne. | + | J. Chem. Phys. 119(17), pp.8842-8848 (2003). | + | | + | "Total-energy calculations on a real space grid with | + | localized functions and a plane-wave basis". | + | A. A. Mostofi, C.-K. Skylaris, P. D. Haynes, M. C. Payne. | + | Comput. Phys. Commun. 147, pp.788-802 (2002). | + | | + | "Accurate kinetic energy evaluation in electronic structure | + | calculations with localized functions on real space grids" | + | C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, C. J. Pickard, | + | M. C. Payne. | + | Comput. Phys. Commun. 140, pp.315-322 (2001). | + | | + | "Accurate ionic forces and geometry optimization in linear- | + | scaling density-functional theory with local orbitals" | + | N. D. M. Hine, M. Robinson, P. D. Haynes, C.-K. Skylaris, | + | M. C. Payne, and A. A. Mostofi. | + | Phys. Rev. B 83 195102 (2011). | + | | + +---------------------------------------------------------------+ + +Job started: 27-09-2016 12:36 (+0100) + +Reading parameters from file "benzene_dimer_vdw.dat" ...... done + +If your calculation crashes here, before "Checking processes and threads..." +is displayed, then your stack size is insufficient. +If so, use "ulimit -s unlimited" at runtime. +You can disable this check with "check_stack_size F". + +Checking processes and threads... + WARNING: Error getting the value of the OMP_NUM_THREADS environment variable. + Not changing the default number of threads (risk of CPU oversubscription). + Default threads: 1 + Running with 4 MPI processes. + There are 4 MPI processes running on the same node as the root process. + Each MPI process is using: + 1 threads for simulation cell FFTs. + 1 threads for parallel FFT box operations. + 1 threads for loops over batched FFT box operations. + 1 threads in other parallel regions. +... done + +Basic input checks...... done + +Reading geometry and species blocks from file "benzene_dimer_vdw.dat" ... + <species_atomic_set> block not found: NGWF initialisation set to SOLVE +... done + Writing xyz coordinates to file "benzene_dimer_vdw.xyz" ... done + + +-------------------------------------------------------------------------------- +---------------------------------- INPUT FILE ---------------------------------- +-------------------------------------------------------------------------------- + +cutoff_energy: 300 eV +xc_functional: PBE +k_zero: 2.0 +occ_mix: 1.0 +elec_cg_max: 0 +ngwfthresholdorig: 0.0001 +maxit_pen 3 +output_detail: NORMAL +timings_level: 0 +print_qc: T +TASK: GEOMETRYOPTIMIZATION +geom_reuse_dk_ngwfs: F +geommaxiter: 2 +write_xyz: T +write_forces: T +dispersion: 1 +%block lattice_cart +28.345894694999998 0.000000000000000 0.000000000000000 +0.000000000000000 28.345894694999998 0.000000000000000 +0.000000000000000 0.000000000000000 28.345894694999998 +%endblock lattice_cart +%block positions_abs + Hash = -000001666729778260391883 +%endblock positions_abs +%block species +C1 C 6 4 6.5 +H1 H 1 1 6.0 +%endblock species +%block species_pot +C1 "../../pseudo/carbon.recpot" +H1 "../../pseudo/hydrogen.recpot" +%endblock species_pot + +-------------------------------------------------------------------------------- +-------------------------------- END INPUT FILE -------------------------------- +-------------------------------------------------------------------------------- + + + + ESDF WARNING(1): "kzero" (esdf_physical) has no units. Assume "1/bohr". +<<<<<<<<<<<<<<<<<<<<<<<<< Pseudopotential information >>>>>>>>>>>>>>>>>>>>>>>>>> +File: ../../pseudo/carbon.recpot [ 2001 points up to Gmax= 52.9 (1/bohr)] + Atomic number: 6; ionic charge: 4.000000 + Shell 1: l = 0; rc = 1.48 bohr +File: ../../pseudo/hydrogen.recpot [ 2001 points up to Gmax= 52.9 (1/bohr)] + Atomic number: 1; ionic charge: 1.000000 + Local potential +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + +-------------------------- Atom counting information --------------------------- +Symbol Natoms Nngwfs Nprojs + C 12 48 12 + H 12 12 0 +....... ...... ...... ...... +Totals: 24 60 12 +-------------------------------------------------------------------------------- + +=============================== PSINC grid sizes =============================== + Simulation cell: 35 x 35 x 35 + FFT-box: 35 x 35 x 35 + PPD: 5 x 5 x 1 +Grid space d1= 0.809882705571a0 (KE cutoff= 11.58137Eh = 315.14498eV) +Grid space d2= 0.809882705571a0 (KE cutoff= 11.58137Eh = 315.14498eV) +Grid space d3= 0.809882705571a0 (KE cutoff= 11.58137Eh = 315.14498eV) +================================================================================ + +********************* Fourier parallelisation information ********************** + Coarse grid (whole simulation cell) dimensions: 35 35 35 + Real-space ('12') slabs/node (min max mean): 8 9 8 + Recip-space ('23') slabs/node (min max mean): 4 5 4 +******************************************************************************** + +********************* Fourier parallelisation information ********************** + Double grid (whole simulation cell) dimensions: 70 70 70 + Real-space ('12') slabs/node (min max mean): 17 18 17 + Recip-space ('23') slabs/node (min max mean): 9 9 9 +******************************************************************************** + +Atom SCF Calculation for C : Z (AE atom) = 6 : Z (PS atom) = 4 +Config String: +Orbitals (num,occ): 2 2.00 2.00 +Orbitals (num,l): 2 0 1 +Atom SCF converged after 33 iterations to a total energy of -5.37277641 + +Atom SCF Calculation for H : Z (AE atom) = 1 : Z (PS atom) = 1 +Config String: +Orbitals (num,occ): 1 1.00 +Orbitals (num,l): 1 0 +Atom SCF converged after 35 iterations to a total energy of -0.44163187 + +================================================================================ +<<<<<<<<<<<<<<<<<<<< Starting ONETEP Geometry Optimisation >>>>>>>>>>>>>>>>>>>>> +================================================================================ + + Geometry Optimisation: output file is "benzene_dimer_vdw.geom" + + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Absolute co-ordinates of atoms x + x Number x y z x + x----------------------------------------------------------x + x C 1 12.061033 14.796189 12.569688 x + x C 2 13.383773 12.505036 12.569688 x + x C 3 16.029416 12.505061 12.569688 x + x C 4 17.352141 14.796189 12.569688 x + x C 5 16.029401 17.087342 12.569688 x + x C 6 13.383759 17.087318 12.569688 x + x H 7 10.265776 14.796173 12.569688 x + x H 8 12.486204 10.950335 12.569688 x + x H 9 16.926994 10.950345 12.569688 x + x H 10 19.147399 14.796205 12.569688 x + x H 11 16.926970 18.642044 12.569688 x + x H 12 12.486180 18.642034 12.569688 x + x C 13 11.902698 14.652051 16.729531 x + x C 14 13.225439 12.360898 16.729531 x + x C 15 15.871081 12.360923 16.729531 x + x C 16 17.193807 14.652051 16.729531 x + x C 17 15.871066 16.943204 16.729531 x + x C 18 13.225424 16.943180 16.729531 x + x H 19 10.107441 14.652035 16.729531 x + x H 20 12.327870 10.806197 16.729531 x + x H 21 16.768660 10.806207 16.729531 x + x H 22 18.989064 14.652067 16.729531 x + x H 23 16.768636 18.497906 16.729531 x + x H 24 12.327846 18.497896 16.729531 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +Determining parallel strategy ...... done +Calculating Ewald energy ... 194.570756 Hartree +Model : Elstner +Dispersion Correction Energy: -0.19362050E-01 Hartree +Basis initialisation ...... done +Sparse matrix initialisation ... done +NGWF initialisation ...... done +Up spin density kernel initialisation ...... done + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done +................................................................................ +<<<<<<<<<<<<<<<< Penalty functional density kernel optimisation >>>>>>>>>>>>>>>> +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +iter| energy | rms grad | commutator |LScoef|CGcoef| Ne | + 1 -72.03325342433244 0.12705758046 0.00315253352 0.0247 0.000 60.00000000 + 2 -73.46962974975571 0.09943886655 0.00265645278 0.3438 -0.782 60.00000000 + 3 -73.48029147771240 0.09957977851 0.00346635313 0.0730 4.174 60.00000000 + +======================== Penalty functional minimisation ======================= + Final total energy : -76.801532049705 + Final penalty energy : 1.894782528303 + RMS occupancy error : 0.088853 + Occupancy bounds : [-0.131, 1.133] +================================================================================ + +Finished density kernel iterations ( 3) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.203696458391E+01 2.1106E-03 2.1106E-03 + 2 -7.204015524684E+01 8.6911E-04 8.6911E-04 -3.1907E-03 + 3 -7.204111237284E+01 6.2525E-04 6.2525E-04 -9.5713E-04 + 4 -7.204181802721E+01 6.6525E-04 6.6525E-04 -7.0565E-04 + 5 -7.204242560802E+01 4.5439E-04 4.5439E-04 -6.0758E-04 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.20424256080172E+01 Eh + Estimated bandgap = 3.1915E-02 Eh + RMS occupancy error = 4.9742E-12 + [H,K] commutator = 4.5439E-04 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 001 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 8.5175E-03 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.37874606221112E+01 Eh + Predicted gain in energy = -1.74503501409401E+00 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.375453806379E+01 4.2902E-03 4.2902E-03 + 2 -7.376771830593E+01 8.1779E-04 8.1779E-04 -1.3180E-02 + 3 -7.376844885906E+01 3.5285E-04 3.5285E-04 -7.3055E-04 + 4 -7.376856709783E+01 2.0785E-04 2.0785E-04 -1.1824E-04 + 5 -7.376864388345E+01 1.6242E-04 1.6242E-04 -7.6786E-05 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.37686438834536E+01 Eh + Estimated bandgap = 2.0992E-02 Eh + RMS occupancy error = 1.9268E-09 + [H,K] commutator = 1.6242E-04 + Occupancy bounds = [ -0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 002 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 2.0045E-03 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.38624962947337E+01 Eh + Predicted gain in energy = -9.38524112800820E-02 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.386008638035E+01 1.5044E-03 1.5044E-03 + 2 -7.386181099818E+01 2.4109E-04 2.4109E-04 -1.7246E-03 + 3 -7.386190398053E+01 1.4725E-04 1.4725E-04 -9.2982E-05 + 4 -7.386194280893E+01 1.3276E-04 1.3276E-04 -3.8828E-05 + 5 -7.386197613247E+01 1.4608E-04 1.4608E-04 -3.3324E-05 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.38619761324684E+01 Eh + Estimated bandgap = 1.9090E-02 Eh + RMS occupancy error = 1.9557E-09 + [H,K] commutator = 1.4608E-04 + Occupancy bounds = [ -0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 003 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 7.0535E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.38695460838209E+01 Eh + Predicted gain in energy = -7.56995135250804E-03 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.386944466170E+01 3.1019E-04 3.1019E-04 + 2 -7.386952774068E+01 1.0426E-04 1.0426E-04 -8.3079E-05 + 3 -7.386954084824E+01 7.8657E-05 7.8657E-05 -1.3108E-05 + 4 -7.386955308623E+01 7.8916E-05 7.8916E-05 -1.2238E-05 + 5 -7.386956878720E+01 7.1195E-05 7.1195E-05 -1.5701E-05 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.38695687871990E+01 Eh + Estimated bandgap = 1.7189E-02 Eh + RMS occupancy error = 7.6354E-10 + [H,K] commutator = 7.1195E-05 + Occupancy bounds = [ -0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 004 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 1.6242E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.38696393065465E+01 Eh + Predicted gain in energy = -7.05193475027954E-05 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.386963734413E+01 1.0015E-04 1.0015E-04 + 2 -7.386964792821E+01 5.1927E-05 5.1927E-05 -1.0584E-05 + 3 -7.386965231929E+01 2.8348E-05 2.8348E-05 -4.3911E-06 + 4 -7.386965321668E+01 2.2919E-05 2.2919E-05 -8.9739E-07 + 5 -7.386965493786E+01 2.4956E-05 2.4956E-05 -1.7212E-06 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.38696549378571E+01 Eh + Estimated bandgap = 1.7421E-02 Eh + RMS occupancy error = 2.4164E-11 + [H,K] commutator = 2.4956E-05 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 005 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: + ........................................................ + | *** NGWF optimisation converged *** | + | RMS NGWF gradient = 0.00006108611611 | + | Criteria satisfied: | + | -> RMS NGWF gradient lower than set threshold. | + ======================================================== + +================================================================================ + ---------------- ENERGY COMPONENTS (Eh) ---------------- + | Kinetic : 55.47125456015915 | + | Pseudopotential (local) : -558.43790838424184 | + | Pseudo (non-coul chg cor) : 0.00000000000000 + | Pseudopotential (non-local): 9.84610969859824 | + | Hartree : 250.55388946503788 | + | Exchange-correlation : -25.85439378318068 | + | Ewald : 194.57075555615944 | + | Dispersion Correction : -0.01936205038928 | + | Total : -73.86965493785706 | + -------------------------------------------------------- + Integrated density : 59.99999999999979 +================================================================================ + + + <<<<< CALCULATION SUMMARY >>>>> +|ITER| RMS GRADIENT | TOTAL ENERGY | step | Epredicted + 0 0.00851753126115 -72.04242560801718 0.386761 -73.78746062211120 + 1 0.00200450137862 -73.76864388345359 0.375576 -73.86249629473367 + 2 0.00070534935288 -73.86197613246840 0.244653 -73.86954608382091 + 3 0.00016241794547 -73.86956878719901 0.042984 -73.86963930654652 + 4 0.00006108611611 -73.86965493785708 <-- CG + +<QC> [NGWF iterations]: 5 +<QC> [total_energy]: -73.869654937857 +<QC> [rms_gradient]: 0.000061086116 +Model : Elstner + +********************* Unconstrained ********************** +************************* Forces ************************* +* * +* Element Atom Cartesian components (Eh/a) * +* ------------------------------------------------------ * +* x y z * +* * +* C 1 0.13687775 0.01299441 -0.06660394 * +* C 2 0.00437952 0.10797868 -0.06609846 * +* C 3 -0.01330361 0.11038401 -0.06851124 * +* C 4 -0.12481148 0.01278816 -0.07201409 * +* C 5 -0.01598525 -0.10012891 -0.07172167 * +* C 6 0.00666319 -0.09781296 -0.06991397 * +* H 7 -0.15718694 -0.00325185 0.00111163 * +* H 8 -0.08366452 -0.12589915 0.00128628 * +* H 9 0.08614481 -0.12591032 0.00091706 * +* H 10 0.16534745 -0.00311855 0.00017486 * +* H 11 0.08590580 0.12168635 -0.00010304 * +* H 12 -0.08334913 0.12176027 0.00058173 * +* C 13 0.12124981 -0.00329492 0.06853031 * +* C 14 0.00861820 0.10807108 0.06863551 * +* C 15 -0.01188073 0.10582463 0.06712044 * +* C 16 -0.12705390 -0.00247917 0.06378651 * +* C 17 -0.01164260 -0.11299474 0.06334772 * +* C 18 0.00894943 -0.11477132 0.06543500 * +* H 19 -0.16030032 -0.00233348 0.00266543 * +* H 20 -0.08383590 -0.12685829 0.00305163 * +* H 21 0.08617338 -0.12694191 0.00240727 * +* H 22 0.16044289 -0.00237383 0.00174363 * +* H 23 0.08576254 0.12334024 0.00192479 * +* H 24 -0.08350038 0.12334156 0.00224660 * +* * +********************************************************** +* TOTAL: 0.00000000 0.00000000 0.00000000 * +********************************************************** +<QC> [total_force(1,1)]: 0.136877750118 +<QC> [total_force(1,2)]: 0.004379524457 +<QC> [total_force(1,3)]: -0.013303605653 +<QC> [total_force(1,4)]: -0.124811478454 +<QC> [total_force(1,5)]: -0.015985251155 +<QC> [total_force(1,6)]: 0.006663185945 +<QC> [total_force(1,7)]: -0.157186935438 +<QC> [total_force(1,8)]: -0.083664520357 +<QC> [total_force(1,9)]: 0.086144808994 +<QC> [total_force(1,10)]: 0.165347448764 +<QC> [total_force(1,11)]: 0.085905797982 +<QC> [total_force(1,12)]: -0.083349129568 +<QC> [total_force(1,13)]: 0.121249809580 +<QC> [total_force(1,14)]: 0.008618198364 +<QC> [total_force(1,15)]: -0.011880733675 +<QC> [total_force(1,16)]: -0.127053900180 +<QC> [total_force(1,17)]: -0.011642601454 +<QC> [total_force(1,18)]: 0.008949430168 +<QC> [total_force(1,19)]: -0.160300321872 +<QC> [total_force(1,20)]: -0.083835903474 +<QC> [total_force(1,21)]: 0.086173381502 +<QC> [total_force(1,22)]: 0.160442890426 +<QC> [total_force(1,23)]: 0.085762537463 +<QC> [total_force(1,24)]: -0.083500382484 +<QC> [total_force(2,1)]: 0.012994408174 +<QC> [total_force(2,2)]: 0.107978683203 +<QC> [total_force(2,3)]: 0.110384007431 +<QC> [total_force(2,4)]: 0.012788162807 +<QC> [total_force(2,5)]: -0.100128913560 +<QC> [total_force(2,6)]: -0.097812957919 +<QC> [total_force(2,7)]: -0.003251849061 +<QC> [total_force(2,8)]: -0.125899145671 +<QC> [total_force(2,9)]: -0.125910323338 +<QC> [total_force(2,10)]: -0.003118548278 +<QC> [total_force(2,11)]: 0.121686353152 +<QC> [total_force(2,12)]: 0.121760274791 +<QC> [total_force(2,13)]: -0.003294922594 +<QC> [total_force(2,14)]: 0.108071076416 +<QC> [total_force(2,15)]: 0.105824629101 +<QC> [total_force(2,16)]: -0.002479168725 +<QC> [total_force(2,17)]: -0.112994738445 +<QC> [total_force(2,18)]: -0.114771323183 +<QC> [total_force(2,19)]: -0.002333476621 +<QC> [total_force(2,20)]: -0.126858288046 +<QC> [total_force(2,21)]: -0.126941908584 +<QC> [total_force(2,22)]: -0.002373831742 +<QC> [total_force(2,23)]: 0.123340236647 +<QC> [total_force(2,24)]: 0.123341564045 +<QC> [total_force(3,1)]: -0.066603937808 +<QC> [total_force(3,2)]: -0.066098458963 +<QC> [total_force(3,3)]: -0.068511235447 +<QC> [total_force(3,4)]: -0.072014094992 +<QC> [total_force(3,5)]: -0.071721674376 +<QC> [total_force(3,6)]: -0.069913967023 +<QC> [total_force(3,7)]: 0.001111627344 +<QC> [total_force(3,8)]: 0.001286281046 +<QC> [total_force(3,9)]: 0.000917063862 +<QC> [total_force(3,10)]: 0.000174860003 +<QC> [total_force(3,11)]: -0.000103036395 +<QC> [total_force(3,12)]: 0.000581734459 +<QC> [total_force(3,13)]: 0.068530308352 +<QC> [total_force(3,14)]: 0.068635505956 +<QC> [total_force(3,15)]: 0.067120438301 +<QC> [total_force(3,16)]: 0.063786508785 +<QC> [total_force(3,17)]: 0.063347718584 +<QC> [total_force(3,18)]: 0.065435003661 +<QC> [total_force(3,19)]: 0.002665434599 +<QC> [total_force(3,20)]: 0.003051634107 +<QC> [total_force(3,21)]: 0.002407270359 +<QC> [total_force(3,22)]: 0.001743626478 +<QC> [total_force(3,23)]: 0.001924791578 +<QC> [total_force(3,24)]: 0.002246597528 + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Absolute co-ordinates of atoms x + x Number x y z x + x----------------------------------------------------------x + x C 1 12.061033 14.796189 12.569688 x + x C 2 13.383773 12.505036 12.569688 x + x C 3 16.029416 12.505061 12.569688 x + x C 4 17.352141 14.796189 12.569688 x + x C 5 16.029401 17.087342 12.569688 x + x C 6 13.383759 17.087318 12.569688 x + x H 7 10.265776 14.796173 12.569688 x + x H 8 12.486204 10.950335 12.569688 x + x H 9 16.926994 10.950345 12.569688 x + x H 10 19.147399 14.796205 12.569688 x + x H 11 16.926970 18.642044 12.569688 x + x H 12 12.486180 18.642034 12.569688 x + x C 13 11.902698 14.652051 16.729531 x + x C 14 13.225439 12.360898 16.729531 x + x C 15 15.871081 12.360923 16.729531 x + x C 16 17.193807 14.652051 16.729531 x + x C 17 15.871066 16.943204 16.729531 x + x C 18 13.225424 16.943180 16.729531 x + x H 19 10.107441 14.652035 16.729531 x + x H 20 12.327870 10.806197 16.729531 x + x H 21 16.768660 10.806207 16.729531 x + x H 22 18.989064 14.652067 16.729531 x + x H 23 16.768636 18.497906 16.729531 x + x H 24 12.327846 18.497896 16.729531 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +BFGS: continuation file name is "benzene_dimer_vdw.continuation" + BFGS: finished iteration 0 with enthalpy= -7.386965493786E+001 Ha + + +-----------+-----------------+-----------------+------------+-----+ <-- BFGS + | Parameter | value | tolerance | units | OK? | <-- BFGS + +-----------+-----------------+-----------------+------------+-----+ <-- BFGS + | dE/ion | 0.000000E+000 | 1.000000E-006 | Ha | No | <-- BFGS + | |F|max | 1.653769E-001 | 2.000000E-003 | Ha/Bohr | No | <-- BFGS + | |dR|max | 0.000000E+000 | 5.000000E-003 | Bohr | No | <-- BFGS + +-----------+-----------------+-----------------+------------+-----+ <-- BFGS + + +================================================================================ + Starting BFGS iteration 1 ... +================================================================================ + Writing xyz coordinates to file "benzene_dimer_vdw.xyz" ... done + + Writing continuation file "benzene_dimer_vdw.continuation" ...done + + +------------+-------------+-------------+-----------------+ <-- min BFGS + | Step | lambda | F.delta | enthalpy | <-- min BFGS + +------------+-------------+-------------+-----------------+ <-- min BFGS + | previous | 0.000000 | 0.727694 | -73.869655 | <-- min BFGS + +------------+-------------+-------------+-----------------+ <-- min BFGS + + +-------------------------------------------------------------------------------- + BFGS: starting iteration 1 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Absolute co-ordinates of atoms x + x Number x y z x + x----------------------------------------------------------x + x C 1 12.260748 14.815149 12.472508 x + x C 2 13.390164 12.662585 12.473245 x + x C 3 16.010005 12.666119 12.469725 x + x C 4 17.170032 14.814848 12.464614 x + x C 5 16.006077 16.941247 12.465040 x + x C 6 13.393481 16.944602 12.467678 x + x H 7 10.036428 14.791429 12.571310 x + x H 8 12.364132 10.766639 12.571564 x + x H 9 17.052686 10.766632 12.571026 x + x H 10 19.388653 14.791655 12.569943 x + x H 11 17.052313 18.819593 12.569537 x + x H 12 12.364568 18.819691 12.570536 x + x C 13 12.079611 14.647244 16.829522 x + x C 14 13.238013 12.518582 16.829675 x + x C 15 15.853746 12.515329 16.827465 x + x C 16 17.008426 14.648434 16.822600 x + x C 17 15.854079 16.778336 16.821960 x + x C 18 13.238482 16.775720 16.825005 x + x H 19 9.873551 14.648631 16.733420 x + x H 20 12.205547 10.621101 16.733984 x + x H 21 16.894393 10.620989 16.733043 x + x H 22 19.223162 14.648604 16.732075 x + x H 23 16.893769 18.677868 16.732339 x + x H 24 12.206012 18.677860 16.732809 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +Determining parallel strategy ...... done +Calculating Ewald energy ... 194.049784 Hartree +Model : Elstner +Dispersion Correction Energy: -0.19093908E-01 Hartree +Basis initialisation ...... done +Sparse matrix initialisation ... done +NGWF initialisation ...... done +Up spin density kernel initialisation ...... done + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done +................................................................................ +<<<<<<<<<<<<<<<< Penalty functional density kernel optimisation >>>>>>>>>>>>>>>> +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +iter| energy | rms grad | commutator |LScoef|CGcoef| Ne | + 1 -72.47917308459918 0.13019152740 0.00180217382 0.0215 0.000 60.00000000 + 2 -73.79278645761070 0.10554988589 0.00159578848 0.4947 -0.810 60.00000000 +WARNING: internal_polak_cg_coeff = 5.66806 +WARNING: setting internal_polak_cg_coeff to zero + 3 -73.80464991263737 0.10571162323 0.00218536280 0.0643 0.000 60.00000000 + +======================== Penalty functional minimisation ======================= + Final total energy : -76.975073253628 + Final penalty energy : 1.608895072111 + RMS occupancy error : 0.081876 + Occupancy bounds : [-0.143, 1.129] +================================================================================ + +Finished density kernel iterations ( 3) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.247998267682E+01 1.4660E-03 1.4660E-03 + 2 -7.248159096950E+01 4.7377E-04 4.7377E-04 -1.6083E-03 + 3 -7.248177934127E+01 2.5224E-04 2.5224E-04 -1.8837E-04 + 4 -7.248185604253E+01 1.8534E-04 1.8534E-04 -7.6701E-05 + 5 -7.248190644665E+01 1.4160E-04 1.4160E-04 -5.0404E-05 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.24819064466453E+01 Eh + Estimated bandgap = 4.7262E-02 Eh + RMS occupancy error = 1.4719E-09 + [H,K] commutator = 1.4160E-04 + Occupancy bounds = [ -0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 001 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 7.9966E-03 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.39539542080853E+01 Eh + Predicted gain in energy = -1.47204776144000E+00 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.394663573530E+01 6.0803E-03 6.0803E-03 + 2 -7.397187734642E+01 7.3849E-04 7.3849E-04 -2.5242E-02 + 3 -7.397238667482E+01 3.7428E-04 3.7428E-04 -5.0933E-04 + 4 -7.397250740926E+01 1.6540E-04 1.6540E-04 -1.2073E-04 + 5 -7.397253982218E+01 9.3973E-05 9.3973E-05 -3.2413E-05 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.39725398221791E+01 Eh + Estimated bandgap = 4.3867E-02 Eh + RMS occupancy error = 1.8909E-10 + [H,K] commutator = 9.3973E-05 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 002 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 1.7858E-03 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.40468240226438E+01 Eh + Predicted gain in energy = -7.42842004647457E-02 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.404607315015E+01 7.3081E-04 7.3081E-04 + 2 -7.404648782777E+01 1.5838E-04 1.5838E-04 -4.1468E-04 + 3 -7.404651745390E+01 9.7888E-05 9.7888E-05 -2.9626E-05 + 4 -7.404652807212E+01 6.3996E-05 6.3996E-05 -1.0618E-05 + 5 -7.404653350836E+01 3.9246E-05 3.9246E-05 -5.4362E-06 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.40465335083649E+01 Eh + Estimated bandgap = 4.1096E-02 Eh + RMS occupancy error = 3.9312E-11 + [H,K] commutator = 3.9246E-05 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 003 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 5.5414E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.40500559089115E+01 Eh + Predicted gain in energy = -3.52240054664321E-03 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.405002605070E+01 1.4771E-04 1.4771E-04 + 2 -7.405004735670E+01 6.3826E-05 6.3826E-05 -2.1306E-05 + 3 -7.405005086730E+01 3.3576E-05 3.3576E-05 -3.5106E-06 + 4 -7.405005280296E+01 2.4077E-05 2.4077E-05 -1.9357E-06 + 5 -7.405005384732E+01 1.8212E-05 1.8212E-05 -1.0444E-06 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.40500538473174E+01 Eh + Estimated bandgap = 4.0347E-02 Eh + RMS occupancy error = 5.0556E-12 + [H,K] commutator = 1.8212E-05 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 004 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 2.3693E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.40503276887255E+01 Eh + Predicted gain in energy = -2.73841408102271E-04 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.405032107364E+01 5.2524E-05 5.2524E-05 + 2 -7.405032401401E+01 2.6513E-05 2.6513E-05 -2.9404E-06 + 3 -7.405032479493E+01 1.5586E-05 1.5586E-05 -7.8092E-07 + 4 -7.405032507201E+01 8.8996E-06 8.8996E-06 -2.7708E-07 + 5 -7.405032518833E+01 6.3500E-06 6.3500E-06 -1.1631E-07 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.40503251883261E+01 Eh + Estimated bandgap = 4.0553E-02 Eh + RMS occupancy error = 3.1948E-14 + [H,K] commutator = 6.3500E-06 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 005 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 1.2281E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.40503422170334E+01 Eh + Predicted gain in energy = -1.70287072762676E-05 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.405034189571E+01 1.2722E-05 1.2722E-05 + 2 -7.405034207998E+01 7.4522E-06 7.4522E-06 -1.8427E-07 + 3 -7.405034215932E+01 4.9276E-06 4.9276E-06 -7.9343E-08 + 4 -7.405034219557E+01 4.1604E-06 4.1604E-06 -3.6250E-08 + 5 -7.405034222297E+01 3.3383E-06 3.3383E-06 -2.7395E-08 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.40503422229690E+01 Eh + Estimated bandgap = 4.0492E-02 Eh + RMS occupancy error = 1.1511E-14 + [H,K] commutator = 3.3383E-06 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 006 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: + ........................................................ + | *** NGWF optimisation converged *** | + | RMS NGWF gradient = 0.00006263628766 | + | Criteria satisfied: | + | -> RMS NGWF gradient lower than set threshold. | + ======================================================== + +================================================================================ + ---------------- ENERGY COMPONENTS (Eh) ---------------- + | Kinetic : 54.23329367032333 | + | Pseudopotential (local) : -556.72690041448436 | + | Pseudo (non-coul chg cor) : 0.00000000000000 + | Pseudopotential (non-local): 9.88602154765309 | + | Hartree : 250.01206998155223 | + | Exchange-correlation : -25.48551756888037 | + | Ewald : 194.04978446922917 | + | Dispersion Correction : -0.01909390836209 | + | Total : -74.05034222296898 | + -------------------------------------------------------- + Integrated density : 59.99999999999959 +================================================================================ + + + <<<<< CALCULATION SUMMARY >>>>> +|ITER| RMS GRADIENT | TOTAL ENERGY | step | Epredicted + 0 0.00799659383263 -72.48190644664527 0.370150 -73.95395420808526 + 1 0.00178578096325 -73.97253982217910 0.374546 -74.04682402264385 + 2 0.00055413812324 -74.04653350836489 0.184446 -74.05005590891153 + 3 0.00023692638583 -74.05005384731737 0.078440 -74.05032768872547 + 4 0.00012280923982 -74.05032518832613 0.018155 -74.05034221703340 + 5 0.00006263628766 -74.05034222296898 <-- CG + +<QC> [NGWF iterations]: 6 +<QC> [total_energy]: -74.050342222969 +<QC> [rms_gradient]: 0.000062636288 +Model : Elstner + +********************* Unconstrained ********************** +************************* Forces ************************* +* * +* Element Atom Cartesian components (Eh/a) * +* ------------------------------------------------------ * +* x y z * +* * +* C 1 -0.17628021 0.00332201 -0.04707190 * +* C 2 -0.02737718 -0.14661927 -0.04855265 * +* C 3 0.02434950 -0.14373180 -0.04956132 * +* C 4 0.18083432 0.00414856 -0.04848423 * +* C 5 0.02152940 0.14534657 -0.05048939 * +* C 6 -0.02411314 0.14879834 -0.04983591 * +* H 7 -0.00621462 0.00063471 -0.00320221 * +* H 8 -0.00054593 0.00870271 -0.00211350 * +* H 9 -0.00101823 0.01071801 -0.00246437 * +* H 10 0.01123547 0.00084706 -0.00394278 * +* H 11 0.00053556 -0.00834317 -0.00270525 * +* H 12 -0.00212937 -0.00635966 -0.00219860 * +* C 13 -0.18462654 0.00265085 0.04707940 * +* C 14 -0.02603528 -0.15254593 0.04933515 * +* C 15 0.02821818 -0.15015137 0.04849300 * +* C 16 0.17975907 0.00052988 0.04579002 * +* C 17 0.02636629 0.14216472 0.04651020 * +* C 18 -0.02531321 0.14266092 0.04766077 * +* H 19 -0.01306154 -0.00014052 0.00492696 * +* H 20 0.00166751 0.00972069 0.00438643 * +* H 21 -0.00054211 0.01000219 0.00408187 * +* H 22 0.01150736 -0.00011318 0.00463936 * +* H 23 -0.00084329 -0.01125109 0.00375190 * +* H 24 0.00209800 -0.01099125 0.00396706 * +* * +********************************************************** +* TOTAL: -0.00000000 0.00000000 -0.00000000 * +********************************************************** +<QC> [total_force(1,1)]: -0.176280214591 +<QC> [total_force(1,2)]: -0.027377183529 +<QC> [total_force(1,3)]: 0.024349504240 +<QC> [total_force(1,4)]: 0.180834321698 +<QC> [total_force(1,5)]: 0.021529404240 +<QC> [total_force(1,6)]: -0.024113140726 +<QC> [total_force(1,7)]: -0.006214620137 +<QC> [total_force(1,8)]: -0.000545933898 +<QC> [total_force(1,9)]: -0.001018229840 +<QC> [total_force(1,10)]: 0.011235465932 +<QC> [total_force(1,11)]: 0.000535560955 +<QC> [total_force(1,12)]: -0.002129373512 +<QC> [total_force(1,13)]: -0.184626539240 +<QC> [total_force(1,14)]: -0.026035276479 +<QC> [total_force(1,15)]: 0.028218180412 +<QC> [total_force(1,16)]: 0.179759066777 +<QC> [total_force(1,17)]: 0.026366286425 +<QC> [total_force(1,18)]: -0.025313207718 +<QC> [total_force(1,19)]: -0.013061544020 +<QC> [total_force(1,20)]: 0.001667511744 +<QC> [total_force(1,21)]: -0.000542107428 +<QC> [total_force(1,22)]: 0.011507358990 +<QC> [total_force(1,23)]: -0.000843294897 +<QC> [total_force(1,24)]: 0.002098004605 +<QC> [total_force(2,1)]: 0.003322010733 +<QC> [total_force(2,2)]: -0.146619273241 +<QC> [total_force(2,3)]: -0.143731798101 +<QC> [total_force(2,4)]: 0.004148564617 +<QC> [total_force(2,5)]: 0.145346571038 +<QC> [total_force(2,6)]: 0.148798340545 +<QC> [total_force(2,7)]: 0.000634713688 +<QC> [total_force(2,8)]: 0.008702711535 +<QC> [total_force(2,9)]: 0.010718012444 +<QC> [total_force(2,10)]: 0.000847063201 +<QC> [total_force(2,11)]: -0.008343174396 +<QC> [total_force(2,12)]: -0.006359655623 +<QC> [total_force(2,13)]: 0.002650845870 +<QC> [total_force(2,14)]: -0.152545933883 +<QC> [total_force(2,15)]: -0.150151368273 +<QC> [total_force(2,16)]: 0.000529881487 +<QC> [total_force(2,17)]: 0.142164723896 +<QC> [total_force(2,18)]: 0.142660918662 +<QC> [total_force(2,19)]: -0.000140517555 +<QC> [total_force(2,20)]: 0.009720692008 +<QC> [total_force(2,21)]: 0.010002191237 +<QC> [total_force(2,22)]: -0.000113180010 +<QC> [total_force(2,23)]: -0.011251092295 +<QC> [total_force(2,24)]: -0.010991247584 +<QC> [total_force(3,1)]: -0.047071901067 +<QC> [total_force(3,2)]: -0.048552649565 +<QC> [total_force(3,3)]: -0.049561324121 +<QC> [total_force(3,4)]: -0.048484226100 +<QC> [total_force(3,5)]: -0.050489387196 +<QC> [total_force(3,6)]: -0.049835914434 +<QC> [total_force(3,7)]: -0.003202213525 +<QC> [total_force(3,8)]: -0.002113495446 +<QC> [total_force(3,9)]: -0.002464366940 +<QC> [total_force(3,10)]: -0.003942776963 +<QC> [total_force(3,11)]: -0.002705245729 +<QC> [total_force(3,12)]: -0.002198602317 +<QC> [total_force(3,13)]: 0.047079396412 +<QC> [total_force(3,14)]: 0.049335145608 +<QC> [total_force(3,15)]: 0.048493002923 +<QC> [total_force(3,16)]: 0.045790022397 +<QC> [total_force(3,17)]: 0.046510196544 +<QC> [total_force(3,18)]: 0.047660767460 +<QC> [total_force(3,19)]: 0.004926955489 +<QC> [total_force(3,20)]: 0.004386428030 +<QC> [total_force(3,21)]: 0.004081872692 +<QC> [total_force(3,22)]: 0.004639355492 +<QC> [total_force(3,23)]: 0.003751898483 +<QC> [total_force(3,24)]: 0.003967061872 + + +------------+-------------+-------------+-----------------+ <-- min BFGS + | Step | lambda | F.delta | enthalpy | <-- min BFGS + +------------+-------------+-------------+-----------------+ <-- min BFGS + | previous | 0.000000 | 0.727694 | -73.869655 | <-- min BFGS + | trial step | 1.000000 | -0.267332 | -74.050342 | <-- min BFGS + +------------+-------------+-------------+-----------------+ <-- min BFGS + + BFGS: finished iteration 1 with enthalpy= -7.405034222297E+001 Ha + + +-----------+-----------------+-----------------+------------+-----+ <-- BFGS + | Parameter | value | tolerance | units | OK? | <-- BFGS + +-----------+-----------------+-----------------+------------+-----+ <-- BFGS + | dE/ion | 7.528637E-003 | 1.000000E-006 | Ha | No | <-- BFGS + | |F|max | 1.905530E-001 | 2.000000E-003 | Ha/Bohr | No | <-- BFGS + | |dR|max | 2.412971E-001 | 5.000000E-003 | Bohr | No | <-- BFGS + +-----------+-----------------+-----------------+------------+-----+ <-- BFGS + + +================================================================================ + Starting BFGS iteration 2 ... +================================================================================ + Writing xyz coordinates to file "benzene_dimer_vdw.xyz" ... done + + Writing continuation file "benzene_dimer_vdw.continuation" ...done + + +------------+-------------+-------------+-----------------+ <-- min BFGS + | Step | lambda | F.delta | enthalpy | <-- min BFGS + +------------+-------------+-------------+-----------------+ <-- min BFGS + | previous | 0.000000 | 0.281928 | -74.050342 | <-- min BFGS + +------------+-------------+-------------+-----------------+ <-- min BFGS + + +-------------------------------------------------------------------------------- + BFGS: starting iteration 2 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Absolute co-ordinates of atoms x + x Number x y z x + x----------------------------------------------------------x + x C 1 12.130308 14.824168 12.394220 x + x C 2 13.362795 12.551621 12.393591 x + x C 3 16.030383 12.559249 12.387978 x + x C 4 17.310415 14.824662 12.382540 x + x C 5 16.022317 17.054160 12.380951 x + x C 6 13.370557 17.062173 12.385047 x + x H 7 9.963578 14.790736 12.568361 x + x H 8 12.328304 10.722887 12.569851 x + x H 9 17.087890 10.725027 12.568782 x + x H 10 19.470298 14.791245 12.565809 x + x H 11 17.089074 18.861953 12.566607 x + x H 12 12.327183 18.864199 12.568435 x + x C 13 11.933681 14.648684 16.908628 x + x C 14 13.213863 12.401333 16.911233 x + x C 15 15.878852 12.399688 16.907486 x + x C 16 17.146716 14.647955 16.898333 x + x C 17 15.877309 16.882434 16.898276 x + x C 18 13.215241 16.879599 16.903429 x + x H 19 9.792083 14.647498 16.739800 x + x H 20 12.172009 10.578032 16.739950 x + x H 21 16.930117 10.578185 16.738413 x + x H 22 19.303031 14.647483 16.737760 x + x H 23 16.928999 18.717822 16.737154 x + x H 24 12.173075 18.718092 16.737988 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +Determining parallel strategy ...... done +Calculating Ewald energy ... 182.566439 Hartree +Model : Elstner +Dispersion Correction Energy: -0.19054617E-01 Hartree +Basis initialisation ...... done +Sparse matrix initialisation ... done +NGWF initialisation ...... done +Up spin density kernel initialisation ...... done + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done +................................................................................ +<<<<<<<<<<<<<<<< Penalty functional density kernel optimisation >>>>>>>>>>>>>>>> +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +iter| energy | rms grad | commutator |LScoef|CGcoef| Ne | + 1 -72.75405272996659 0.12114398490 0.00199476142 0.0244 0.000 60.00000000 + 2 -74.04302835279884 0.09513907902 0.00183892204 0.4260 -0.785 60.00000000 +WARNING: internal_polak_cg_coeff = 5.01084 +WARNING: setting internal_polak_cg_coeff to zero + 3 -74.05253183805959 0.09528277647 0.00227515419 0.0691 0.000 60.00000000 + +======================== Penalty functional minimisation ======================= + Final total energy : -76.912379101828 + Final penalty energy : 1.578702845830 + RMS occupancy error : 0.081104 + Occupancy bounds : [-0.135, 1.128] +================================================================================ + +Finished density kernel iterations ( 3) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.275551714993E+01 1.3486E-03 1.3486E-03 + 2 -7.275682463854E+01 5.2897E-04 5.2897E-04 -1.3075E-03 + 3 -7.275714005244E+01 3.4857E-04 3.4857E-04 -3.1541E-04 + 4 -7.275731855071E+01 3.0131E-04 3.0131E-04 -1.7850E-04 + 5 -7.275745208812E+01 2.0970E-04 2.0970E-04 -1.3354E-04 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.27574520881183E+01 Eh + Estimated bandgap = 4.2934E-02 Eh + RMS occupancy error = 2.4174E-08 + [H,K] commutator = 2.0970E-04 + Occupancy bounds = [ -0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 001 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 7.8101E-03 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.41627915918089E+01 Eh + Predicted gain in energy = -1.40533950369067E+00 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.416224578375E+01 4.9060E-03 4.9060E-03 + 2 -7.417944462645E+01 6.9560E-04 6.9560E-04 -1.7199E-02 + 3 -7.417998905974E+01 3.4981E-04 3.4981E-04 -5.4443E-04 + 4 -7.418009516272E+01 1.5699E-04 1.5699E-04 -1.0610E-04 + 5 -7.418013347105E+01 1.0648E-04 1.0648E-04 -3.8308E-05 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.41801334710534E+01 Eh + Estimated bandgap = 4.7857E-02 Eh + RMS occupancy error = 5.6365E-10 + [H,K] commutator = 1.0648E-04 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 002 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 1.7301E-03 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.42497949030506E+01 Eh + Predicted gain in energy = -6.96614319972610E-02 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.424941881167E+01 7.3437E-04 7.3437E-04 + 2 -7.424984990936E+01 1.5015E-04 1.5015E-04 -4.3110E-04 + 3 -7.424988085723E+01 8.9733E-05 8.9733E-05 -3.0948E-05 + 4 -7.424989161421E+01 6.6232E-05 6.6232E-05 -1.0757E-05 + 5 -7.424989734459E+01 4.2041E-05 4.2041E-05 -5.7304E-06 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.42498973445882E+01 Eh + Estimated bandgap = 4.6111E-02 Eh + RMS occupancy error = 6.2462E-11 + [H,K] commutator = 4.2041E-05 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 003 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 5.4279E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.42534629651146E+01 Eh + Predicted gain in energy = -3.56562052637344E-03 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.425339437655E+01 1.4031E-04 1.4031E-04 + 2 -7.425341569606E+01 5.0843E-05 5.0843E-05 -2.1320E-05 + 3 -7.425341836296E+01 3.3036E-05 3.3036E-05 -2.6669E-06 + 4 -7.425342016378E+01 2.5334E-05 2.5334E-05 -1.8008E-06 + 5 -7.425342129538E+01 1.8777E-05 1.8777E-05 -1.1316E-06 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.42534212953811E+01 Eh + Estimated bandgap = 4.5524E-02 Eh + RMS occupancy error = 5.0117E-12 + [H,K] commutator = 1.8777E-05 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 004 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 2.2267E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.42536652027558E+01 Eh + Predicted gain in energy = -2.43907374724017E-04 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.425365130901E+01 6.2566E-05 6.2566E-05 + 2 -7.425365507000E+01 2.5005E-05 2.5005E-05 -3.7610E-06 + 3 -7.425365608474E+01 1.3302E-05 1.3302E-05 -1.0147E-06 + 4 -7.425365630829E+01 8.6057E-06 8.6057E-06 -2.2356E-07 + 5 -7.425365640489E+01 6.1210E-06 6.1210E-06 -9.6599E-08 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.42536564048929E+01 Eh + Estimated bandgap = 4.5672E-02 Eh + RMS occupancy error = 2.0376E-14 + [H,K] commutator = 6.1210E-06 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 005 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 1.1446E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.42536711198857E+01 Eh + Predicted gain in energy = -1.47149928295676E-05 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.425367045900E+01 1.3381E-05 1.3381E-05 + 2 -7.425367064752E+01 7.0060E-06 7.0060E-06 -1.8852E-07 + 3 -7.425367073652E+01 4.9986E-06 4.9986E-06 -8.9001E-08 + 4 -7.425367076852E+01 4.0036E-06 4.0036E-06 -3.1999E-08 + 5 -7.425367079739E+01 3.1815E-06 3.1815E-06 -2.8878E-08 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.42536707973949E+01 Eh + Estimated bandgap = 4.5634E-02 Eh + RMS occupancy error = 1.0368E-14 + [H,K] commutator = 3.1815E-06 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 006 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: + ........................................................ + | *** NGWF optimisation converged *** | + | RMS NGWF gradient = 0.00005750057075 | + | Criteria satisfied: | + | -> RMS NGWF gradient lower than set threshold. | + ======================================================== + +================================================================================ + ---------------- ENERGY COMPONENTS (Eh) ---------------- + | Kinetic : 52.69304213573007 | + | Pseudopotential (local) : -533.11296456030357 | + | Pseudo (non-coul chg cor) : 0.00000000000000 + | Pseudopotential (non-local): 9.71691005911220 | + | Hartree : 239.02303660914353 | + | Exchange-correlation : -25.12107914498496 | + | Ewald : 182.56643872066894 | + | Dispersion Correction : -0.01905461676109 | + | Total : -74.25367079739489 | + -------------------------------------------------------- + Integrated density : 60.00000000000048 +================================================================================ + + + <<<<< CALCULATION SUMMARY >>>>> +|ITER| RMS GRADIENT | TOTAL ENERGY | step | Epredicted + 0 0.00781012456938 -72.75745208811826 0.370451 -74.16279159180893 + 1 0.00173006896447 -74.18013347105337 0.374223 -74.24979490305063 + 2 0.00054279220446 -74.24989734458821 0.194596 -74.25346296511458 + 3 0.00022267308125 -74.25342129538109 0.079096 -74.25366520275581 + 4 0.00011445518174 -74.25365640489287 0.018062 -74.25367111988569 + 5 0.00005750057075 -74.25367079739489 <-- CG + +<QC> [NGWF iterations]: 6 +<QC> [total_energy]: -74.253670797395 +<QC> [rms_gradient]: 0.000057500571 +Model : Elstner + +********************* Unconstrained ********************** +************************* Forces ************************* +* * +* Element Atom Cartesian components (Eh/a) * +* ------------------------------------------------------ * +* x y z * +* * +* C 1 -0.05815090 0.00034903 -0.04073353 * +* C 2 -0.04284805 -0.04402264 -0.04154162 * +* C 3 0.04386797 -0.04417209 -0.04123019 * +* C 4 0.04822742 0.00019291 -0.04230840 * +* C 5 0.04542005 0.05359199 -0.04206565 * +* C 6 -0.04483358 0.05399275 -0.04241574 * +* H 7 -0.01693211 -0.00022497 -0.00377666 * +* H 8 -0.00531625 -0.00507120 -0.00273040 * +* H 9 0.00280216 -0.00188866 -0.00345622 * +* H 10 0.01867685 -0.00005396 -0.00477976 * +* H 11 0.00476185 0.00218607 -0.00319289 * +* H 12 -0.00751626 0.00550383 -0.00244732 * +* C 13 -0.05221713 -0.00448619 0.04325533 * +* C 14 -0.04262874 -0.04319751 0.04337700 * +* C 15 0.04407853 -0.04546999 0.04270384 * +* C 16 0.05764633 -0.00322235 0.04105366 * +* C 17 0.04516307 0.04537210 0.04039294 * +* C 18 -0.04298659 0.04464815 0.04108745 * +* H 19 -0.02352873 -0.00122989 0.00360346 * +* H 20 -0.00353527 -0.00509043 0.00298352 * +* H 21 0.00532997 -0.00414403 0.00294994 * +* H 22 0.02268127 -0.00126448 0.00344919 * +* H 23 0.00374441 -0.00146681 0.00284793 * +* H 24 -0.00190625 -0.00083163 0.00297411 * +* * +********************************************************** +* TOTAL: -0.00000000 0.00000000 0.00000000 * +********************************************************** +<QC> [total_force(1,1)]: -0.058150899887 +<QC> [total_force(1,2)]: -0.042848045599 +<QC> [total_force(1,3)]: 0.043867966844 +<QC> [total_force(1,4)]: 0.048227420018 +<QC> [total_force(1,5)]: 0.045420051313 +<QC> [total_force(1,6)]: -0.044833583714 +<QC> [total_force(1,7)]: -0.016932111377 +<QC> [total_force(1,8)]: -0.005316252831 +<QC> [total_force(1,9)]: 0.002802160594 +<QC> [total_force(1,10)]: 0.018676849386 +<QC> [total_force(1,11)]: 0.004761846896 +<QC> [total_force(1,12)]: -0.007516258304 +<QC> [total_force(1,13)]: -0.052217134064 +<QC> [total_force(1,14)]: -0.042628741887 +<QC> [total_force(1,15)]: 0.044078526098 +<QC> [total_force(1,16)]: 0.057646326559 +<QC> [total_force(1,17)]: 0.045163070608 +<QC> [total_force(1,18)]: -0.042986590441 +<QC> [total_force(1,19)]: -0.023528731413 +<QC> [total_force(1,20)]: -0.003535272066 +<QC> [total_force(1,21)]: 0.005329973411 +<QC> [total_force(1,22)]: 0.022681267166 +<QC> [total_force(1,23)]: 0.003744409851 +<QC> [total_force(1,24)]: -0.001906247161 +<QC> [total_force(2,1)]: 0.000349030302 +<QC> [total_force(2,2)]: -0.044022639898 +<QC> [total_force(2,3)]: -0.044172089834 +<QC> [total_force(2,4)]: 0.000192910706 +<QC> [total_force(2,5)]: 0.053591991917 +<QC> [total_force(2,6)]: 0.053992746278 +<QC> [total_force(2,7)]: -0.000224974970 +<QC> [total_force(2,8)]: -0.005071202867 +<QC> [total_force(2,9)]: -0.001888657083 +<QC> [total_force(2,10)]: -0.000053955451 +<QC> [total_force(2,11)]: 0.002186066123 +<QC> [total_force(2,12)]: 0.005503834124 +<QC> [total_force(2,13)]: -0.004486193538 +<QC> [total_force(2,14)]: -0.043197505583 +<QC> [total_force(2,15)]: -0.045469994055 +<QC> [total_force(2,16)]: -0.003222351930 +<QC> [total_force(2,17)]: 0.045372096763 +<QC> [total_force(2,18)]: 0.044648146036 +<QC> [total_force(2,19)]: -0.001229889611 +<QC> [total_force(2,20)]: -0.005090425006 +<QC> [total_force(2,21)]: -0.004144029874 +<QC> [total_force(2,22)]: -0.001264477764 +<QC> [total_force(2,23)]: -0.001466809666 +<QC> [total_force(2,24)]: -0.000831625120 +<QC> [total_force(3,1)]: -0.040733528360 +<QC> [total_force(3,2)]: -0.041541616520 +<QC> [total_force(3,3)]: -0.041230187589 +<QC> [total_force(3,4)]: -0.042308404386 +<QC> [total_force(3,5)]: -0.042065646027 +<QC> [total_force(3,6)]: -0.042415739331 +<QC> [total_force(3,7)]: -0.003776655604 +<QC> [total_force(3,8)]: -0.002730402187 +<QC> [total_force(3,9)]: -0.003456222662 +<QC> [total_force(3,10)]: -0.004779756525 +<QC> [total_force(3,11)]: -0.003192888072 +<QC> [total_force(3,12)]: -0.002447322895 +<QC> [total_force(3,13)]: 0.043255333780 +<QC> [total_force(3,14)]: 0.043376997924 +<QC> [total_force(3,15)]: 0.042703842002 +<QC> [total_force(3,16)]: 0.041053656526 +<QC> [total_force(3,17)]: 0.040392935948 +<QC> [total_force(3,18)]: 0.041087454402 +<QC> [total_force(3,19)]: 0.003603464641 +<QC> [total_force(3,20)]: 0.002983521245 +<QC> [total_force(3,21)]: 0.002949940319 +<QC> [total_force(3,22)]: 0.003449187748 +<QC> [total_force(3,23)]: 0.002847930052 +<QC> [total_force(3,24)]: 0.002974105569 + + +------------+-------------+-------------+-----------------+ <-- min BFGS + | Step | lambda | F.delta | enthalpy | <-- min BFGS + +------------+-------------+-------------+-----------------+ <-- min BFGS + | previous | 0.000000 | 0.281928 | -74.050342 | <-- min BFGS + | trial step | 1.000000 | 0.128671 | -74.253671 | <-- min BFGS + +------------+-------------+-------------+-----------------+ <-- min BFGS + + +-------------------------------------------------------------------------------- + BFGS: improving iteration 2 with line minimization (lambda= 1.839575) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Absolute co-ordinates of atoms x + x Number x y z x + x----------------------------------------------------------x + x C 1 12.020794 14.831740 12.328492 x + x C 2 13.339817 12.458459 12.326715 x + x C 3 16.047492 12.469524 12.319345 x + x C 4 17.428277 14.832902 12.313634 x + x C 5 16.035951 17.148958 12.310351 x + x C 6 13.351312 17.160884 12.315672 x + x H 7 9.902415 14.790154 12.565885 x + x H 8 12.298223 10.686155 12.568413 x + x H 9 17.117446 10.690096 12.566899 x + x H 10 19.538846 14.790901 12.562339 x + x H 11 17.119938 18.897518 12.564147 x + x H 12 12.295796 18.901567 12.566672 x + x C 13 11.811162 14.649894 16.975045 x + x C 14 13.193586 12.302893 16.979707 x + x C 15 15.899930 12.302599 16.974670 x + x C 16 17.262822 14.647553 16.961916 x + x C 17 15.896812 16.969832 16.962349 x + x C 18 13.195729 16.966813 16.969271 x + x H 19 9.723685 14.646546 16.745157 x + x H 20 12.143851 10.541872 16.744959 x + x H 21 16.960110 10.542248 16.742921 x + x H 22 19.370088 14.646542 16.742533 x + x H 23 16.958577 18.751367 16.741196 x + x H 24 12.145421 18.751870 16.742337 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +Determining parallel strategy ...... done +Calculating Ewald energy ... 173.654640 Hartree +Model : Elstner +Dispersion Correction Energy: -0.19109472E-01 Hartree +Basis initialisation ...... done +Sparse matrix initialisation ... done +NGWF initialisation ...... done +Up spin density kernel initialisation ...... done + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done +................................................................................ +<<<<<<<<<<<<<<<< Penalty functional density kernel optimisation >>>>>>>>>>>>>>>> +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +iter| energy | rms grad | commutator |LScoef|CGcoef| Ne | + 1 -72.88050343868201 0.11546597178 0.00216932663 0.0262 0.000 60.00000000 + 2 -74.13625874751813 0.08887598421 0.00192643504 0.3606 -0.769 60.00000000 + 3 -74.14478762510483 0.08901343388 0.00252089801 0.0738 4.434 60.00000000 + +======================== Penalty functional minimisation ======================= + Final total energy : -76.873159050557 + Final penalty energy : 1.596774960982 + RMS occupancy error : 0.081567 + Occupancy bounds : [-0.125, 1.124] +================================================================================ + +Finished density kernel iterations ( 3) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.288241618933E+01 1.3694E-03 1.3694E-03 + 2 -7.288374260394E+01 5.3431E-04 5.3431E-04 -1.3264E-03 + 3 -7.288412809408E+01 3.8207E-04 3.8207E-04 -3.8549E-04 + 4 -7.288434078299E+01 3.3111E-04 3.3111E-04 -2.1269E-04 + 5 -7.288451163256E+01 2.2792E-04 2.2792E-04 -1.7085E-04 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.28845116325646E+01 Eh + Estimated bandgap = 4.9739E-02 Eh + RMS occupancy error = 4.7644E-08 + [H,K] commutator = 2.2792E-04 + Occupancy bounds = [ -0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 001 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 7.6557E-03 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.42356329548201E+01 Eh + Predicted gain in energy = -1.35112132225542E+00 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.423908962195E+01 4.0540E-03 4.0540E-03 + 2 -7.425135024887E+01 6.6832E-04 6.6832E-04 -1.2261E-02 + 3 -7.425190499867E+01 2.8746E-04 2.8746E-04 -5.5475E-04 + 4 -7.425197821447E+01 1.4178E-04 1.4178E-04 -7.3216E-05 + 5 -7.425200690644E+01 8.5404E-05 8.5404E-05 -2.8692E-05 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.42520069064435E+01 Eh + Estimated bandgap = 5.4278E-02 Eh + RMS occupancy error = 2.4636E-10 + [H,K] commutator = 8.5404E-05 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 002 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 1.6829E-03 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.43176826778335E+01 Eh + Predicted gain in energy = -6.56757713899481E-02 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.431733267675E+01 7.3245E-04 7.3245E-04 + 2 -7.431777286024E+01 1.4692E-04 1.4692E-04 -4.4018E-04 + 3 -7.431780418724E+01 7.9922E-05 7.9922E-05 -3.1327E-05 + 4 -7.431781258671E+01 5.3652E-05 5.3652E-05 -8.3995E-06 + 5 -7.431781632571E+01 3.5395E-05 3.5395E-05 -3.7390E-06 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.43178163257115E+01 Eh + Estimated bandgap = 5.2273E-02 Eh + RMS occupancy error = 1.9258E-11 + [H,K] commutator = 3.5395E-05 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 003 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 5.2813E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.43212768825445E+01 Eh + Predicted gain in energy = -3.46055683297664E-03 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.432117398836E+01 1.4951E-04 1.4951E-04 + 2 -7.432119798234E+01 5.1651E-05 5.1651E-05 -2.3994E-05 + 3 -7.432120144879E+01 3.0818E-05 3.0818E-05 -3.4664E-06 + 4 -7.432120293326E+01 2.4917E-05 2.4917E-05 -1.4845E-06 + 5 -7.432120383245E+01 1.7960E-05 1.7960E-05 -8.9919E-07 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.43212038324467E+01 Eh + Estimated bandgap = 5.1800E-02 Eh + RMS occupancy error = 2.9985E-12 + [H,K] commutator = 1.7960E-05 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 004 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 2.1217E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.43214233543771E+01 Eh + Predicted gain in energy = -2.19521930418409E-04 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.432140522239E+01 6.7353E-05 6.7353E-05 + 2 -7.432140951019E+01 2.5216E-05 2.5216E-05 -4.2878E-06 + 3 -7.432141059729E+01 1.3328E-05 1.3328E-05 -1.0871E-06 + 4 -7.432141080681E+01 9.3291E-06 9.3291E-06 -2.0953E-07 + 5 -7.432141093759E+01 6.8733E-06 6.8733E-06 -1.3078E-07 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.43214109375949E+01 Eh + Estimated bandgap = 5.1853E-02 Eh + RMS occupancy error = 4.1654E-14 + [H,K] commutator = 6.8733E-06 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 005 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 1.0881E-04 > 1.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -7.43214240941279E+01 Eh + Predicted gain in energy = -1.31565329297700E-05 Eh + ======================================================================== + +Writing NGWFs to file "benzene_dimer_vdw.tightbox_ngwfs".... done + +>>> Optimising kernel for current NGWFs: + iter | energy (Eh) | rms gradient | commutator | dE (Eh) + 1 -7.432142321419E+01 1.5037E-05 1.5037E-05 + 2 -7.432142344544E+01 7.4215E-06 7.4215E-06 -2.3124E-07 + 3 -7.432142355855E+01 5.0562E-06 5.0562E-06 -1.1311E-07 + 4 -7.432142359049E+01 4.2414E-06 4.2414E-06 -3.1937E-08 + 5 -7.432142363158E+01 3.4682E-06 3.4682E-06 -4.1093E-08 +Finished density kernel iterations ( 5) + +Writing density kernel to file "benzene_dimer_vdw.dkn" ... done + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -7.43214236315816E+01 Eh + Estimated bandgap = 5.2441E-02 Eh + RMS occupancy error = 1.8821E-14 + [H,K] commutator = 3.4682E-06 + Occupancy bounds = [ 0.000: 1.000] + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 006 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: + ........................................................ + | *** NGWF optimisation converged *** | + | RMS NGWF gradient = 0.00005427306402 | + | Criteria satisfied: | + | -> RMS NGWF gradient lower than set threshold. | + ======================================================== + +================================================================================ + ---------------- ENERGY COMPONENTS (Eh) ---------------- + | Kinetic : 51.62340087156092 | + | Pseudopotential (local) : -514.76777567777185 | + | Pseudo (non-coul chg cor) : 0.00000000000000 + | Pseudopotential (non-local): 9.64593465324180 | + | Hartree : 230.39413003995907 | + | Exchange-correlation : -24.85264366093977 | + | Ewald : 173.65463961477928 | + | Dispersion Correction : -0.01910947241099 | + | Total : -74.32142363158154 | + -------------------------------------------------------- + Integrated density : 60.00000000000019 +================================================================================ + + + <<<<< CALCULATION SUMMARY >>>>> +|ITER| RMS GRADIENT | TOTAL ENERGY | step | Epredicted + 0 0.00765566815415 -72.88451163256464 0.370675 -74.23563295482006 + 1 0.00168291778053 -74.25200690644354 0.372859 -74.31768267783349 + 2 0.00052812566334 -74.31781632571153 0.199497 -74.32127688254451 + 3 0.00021217360324 -74.32120383244668 0.078408 -74.32142335437710 + 4 0.00010880540000 -74.32141093759493 0.017869 -74.32142409412786 + 5 0.00005427306402 -74.32142363158160 <-- CG + +<QC> [NGWF iterations]: 6 +<QC> [total_energy]: -74.321423631582 +<QC> [rms_gradient]: 0.000054273064 +Model : Elstner + +********************* Unconstrained ********************** +************************* Forces ************************* +* * +* Element Atom Cartesian components (Eh/a) * +* ------------------------------------------------------ * +* x y z * +* * +* C 1 0.02118084 -0.00203564 -0.03801390 * +* C 2 -0.04499979 0.01935324 -0.03753031 * +* C 3 0.04915851 0.01570853 -0.03633665 * +* C 4 -0.04369623 -0.00276396 -0.04009293 * +* C 5 0.05596763 -0.00116619 -0.03738342 * +* C 6 -0.05214628 -0.00419465 -0.03854193 * +* H 7 -0.02559216 -0.00107791 -0.00344261 * +* H 8 -0.00975392 -0.01609935 -0.00253992 * +* H 9 0.00631281 -0.01178273 -0.00365343 * +* H 10 0.02502802 -0.00102548 -0.00402744 * +* H 11 0.00832680 0.01060231 -0.00305754 * +* H 12 -0.01216629 0.01503082 -0.00196055 * +* C 13 0.04245279 -0.00621755 0.04298803 * +* C 14 -0.04410683 0.01989936 0.04031661 * +* C 15 0.04619936 0.01573097 0.03975908 * +* C 16 -0.02924131 -0.00410568 0.04007249 * +* C 17 0.05108661 -0.01017751 0.03733355 * +* C 18 -0.04771946 -0.01143715 0.03788681 * +* H 19 -0.03188857 -0.00219356 0.00120498 * +* H 20 -0.00858065 -0.01742344 0.00113112 * +* H 21 0.01071322 -0.01593186 0.00120566 * +* H 22 0.03110433 -0.00227825 0.00176721 * +* H 23 0.00779206 0.00626530 0.00149322 * +* H 24 -0.00543149 0.00732037 0.00142186 * +* * +********************************************************** +* TOTAL: 0.00000000 -0.00000000 -0.00000000 * +********************************************************** +<QC> [total_force(1,1)]: 0.021180841891 +<QC> [total_force(1,2)]: -0.044999794597 +<QC> [total_force(1,3)]: 0.049158505718 +<QC> [total_force(1,4)]: -0.043696229080 +<QC> [total_force(1,5)]: 0.055967627809 +<QC> [total_force(1,6)]: -0.052146276368 +<QC> [total_force(1,7)]: -0.025592156326 +<QC> [total_force(1,8)]: -0.009753921102 +<QC> [total_force(1,9)]: 0.006312811641 +<QC> [total_force(1,10)]: 0.025028015404 +<QC> [total_force(1,11)]: 0.008326796135 +<QC> [total_force(1,12)]: -0.012166291690 +<QC> [total_force(1,13)]: 0.042452793155 +<QC> [total_force(1,14)]: -0.044106832069 +<QC> [total_force(1,15)]: 0.046199356344 +<QC> [total_force(1,16)]: -0.029241308177 +<QC> [total_force(1,17)]: 0.051086611829 +<QC> [total_force(1,18)]: -0.047719461220 +<QC> [total_force(1,19)]: -0.031888567291 +<QC> [total_force(1,20)]: -0.008580652144 +<QC> [total_force(1,21)]: 0.010713223040 +<QC> [total_force(1,22)]: 0.031104332290 +<QC> [total_force(1,23)]: 0.007792061059 +<QC> [total_force(1,24)]: -0.005431486249 +<QC> [total_force(2,1)]: -0.002035644905 +<QC> [total_force(2,2)]: 0.019353242781 +<QC> [total_force(2,3)]: 0.015708533504 +<QC> [total_force(2,4)]: -0.002763958169 +<QC> [total_force(2,5)]: -0.001166192399 +<QC> [total_force(2,6)]: -0.004194653677 +<QC> [total_force(2,7)]: -0.001077912787 +<QC> [total_force(2,8)]: -0.016099354204 +<QC> [total_force(2,9)]: -0.011782732228 +<QC> [total_force(2,10)]: -0.001025475009 +<QC> [total_force(2,11)]: 0.010602309373 +<QC> [total_force(2,12)]: 0.015030824177 +<QC> [total_force(2,13)]: -0.006217549626 +<QC> [total_force(2,14)]: 0.019899359460 +<QC> [total_force(2,15)]: 0.015730974622 +<QC> [total_force(2,16)]: -0.004105675064 +<QC> [total_force(2,17)]: -0.010177508865 +<QC> [total_force(2,18)]: -0.011437145347 +<QC> [total_force(2,19)]: -0.002193556126 +<QC> [total_force(2,20)]: -0.017423439129 +<QC> [total_force(2,21)]: -0.015931864561 +<QC> [total_force(2,22)]: -0.002278252222 +<QC> [total_force(2,23)]: 0.006265298717 +<QC> [total_force(2,24)]: 0.007320371683 +<QC> [total_force(3,1)]: -0.038013902395 +<QC> [total_force(3,2)]: -0.037530308978 +<QC> [total_force(3,3)]: -0.036336652523 +<QC> [total_force(3,4)]: -0.040092928813 +<QC> [total_force(3,5)]: -0.037383423248 +<QC> [total_force(3,6)]: -0.038541928694 +<QC> [total_force(3,7)]: -0.003442614041 +<QC> [total_force(3,8)]: -0.002539918729 +<QC> [total_force(3,9)]: -0.003653428759 +<QC> [total_force(3,10)]: -0.004027438773 +<QC> [total_force(3,11)]: -0.003057540702 +<QC> [total_force(3,12)]: -0.001960546084 +<QC> [total_force(3,13)]: 0.042988029178 +<QC> [total_force(3,14)]: 0.040316607726 +<QC> [total_force(3,15)]: 0.039759080265 +<QC> [total_force(3,16)]: 0.040072494163 +<QC> [total_force(3,17)]: 0.037333550893 +<QC> [total_force(3,18)]: 0.037886814323 +<QC> [total_force(3,19)]: 0.001204980389 +<QC> [total_force(3,20)]: 0.001131120332 +<QC> [total_force(3,21)]: 0.001205660590 +<QC> [total_force(3,22)]: 0.001767214912 +<QC> [total_force(3,23)]: 0.001493218147 +<QC> [total_force(3,24)]: 0.001421860820 + + +------------+-------------+-------------+-----------------+ <-- min BFGS + | Step | lambda | F.delta | enthalpy | <-- min BFGS + +------------+-------------+-------------+-----------------+ <-- min BFGS + | previous | 0.000000 | 0.281928 | -74.050342 | <-- min BFGS + | trial step | 1.000000 | 0.128671 | -74.253671 | <-- min BFGS + | line step | 1.839575 | 0.031940 | -74.321424 | <-- min BFGS + +------------+-------------+-------------+-----------------+ <-- min BFGS + + BFGS: finished iteration 2 with enthalpy= -7.432142363158E+001 Ha + + +-----------+-----------------+-----------------+------------+-----+ <-- BFGS + | Parameter | value | tolerance | units | OK? | <-- BFGS + +-----------+-----------------+-----------------+------------+-----+ <-- BFGS + | dE/ion | 1.129506E-002 | 1.000000E-006 | Ha | No | <-- BFGS + | |F|max | 6.731460E-002 | 2.000000E-003 | Ha/Bohr | No | <-- BFGS + | |dR|max | 3.053662E-001 | 5.000000E-003 | Bohr | No | <-- BFGS + +-----------+-----------------+-----------------+------------+-----+ <-- BFGS + + BFGS : Geometry optimization failed to converge after 2 steps + +================================================================================ + BFGS : Final Configuration: +================================================================================ + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Absolute co-ordinates of atoms x + x Number x y z x + x----------------------------------------------------------x + x C 1 12.020794 14.831740 12.328492 x + x C 2 13.339817 12.458459 12.326715 x + x C 3 16.047492 12.469524 12.319345 x + x C 4 17.428277 14.832902 12.313634 x + x C 5 16.035951 17.148958 12.310351 x + x C 6 13.351312 17.160884 12.315672 x + x H 7 9.902415 14.790154 12.565885 x + x H 8 12.298223 10.686155 12.568413 x + x H 9 17.117446 10.690096 12.566899 x + x H 10 19.538846 14.790901 12.562339 x + x H 11 17.119938 18.897518 12.564147 x + x H 12 12.295796 18.901567 12.566672 x + x C 13 11.811162 14.649894 16.975045 x + x C 14 13.193586 12.302893 16.979707 x + x C 15 15.899930 12.302599 16.974670 x + x C 16 17.262822 14.647553 16.961916 x + x C 17 15.896812 16.969832 16.962349 x + x C 18 13.195729 16.966813 16.969271 x + x H 19 9.723685 14.646546 16.745157 x + x H 20 12.143851 10.541872 16.744959 x + x H 21 16.960110 10.542248 16.742921 x + x H 22 19.370088 14.646542 16.742533 x + x H 23 16.958577 18.751367 16.741196 x + x H 24 12.145421 18.751870 16.742337 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + BFGS : Final Enthalpy = -7.43214236E+001 Ha + Writing xyz coordinates to file "benzene_dimer_vdw.xyz" ... done + + Writing continuation file "benzene_dimer_vdw.continuation" ...done + + Removing NGWF backup file "benzene_dimer_vdw.tightbox_ngwfs.bfgs_back" ... done + Removing density kernel backup file "benzene_dimer_vdw.dkn.bfgs_back" ... done + +------------------------------ TIMING INFORMATION ------------------------------ +AVERAGE TIME: 141.225s on 4 node(s) +TOTAL TIME: 141.225s on 4 node(s) + +Job completed: 27-09-2016 12:38 (+0100) + diff --git a/test/examples/fluor/12-difluoroethane.dat b/test/examples/fluor/12-difluoroethane.dat new file mode 100644 index 0000000..7009447 --- /dev/null +++ b/test/examples/fluor/12-difluoroethane.dat @@ -0,0 +1,69 @@ + !============================================================! + ! ~~~~~~~ Quality control test for the ONETEP program ~~~~~~~! + !------------------------------------------------------------! + ! Molecule: 1,2-difluoroethane ! + ! no. of C : 2 ! + ! no. of H : 4 ! + ! no. of F : 2 ! + ! total atoms: 8 ! + !------------------------------------------------------------! + ! Aim: test for Hamiltonian diagonalisation and kernel DIIS. ! + !------------------------------------------------------------! + ! Created by Alvaro Ruiz Serrano on 19/11/2010. ! + !============================================================! + + print_qc : TRUE + output_detail : NORMAL + timings_level : 0 + + task : SINGLEPOINT + + cutoff_energy : 800 eV + kernel_cutoff : 1000 + k_zero : 3.5 + + xc_functional : PBE + dispersion : 1 + + kernel_diis_scheme : dkn_pulay + kernel_diis_threshold: 2.0e-6 + + maxit_pen : 0 + ngwf_threshold_orig : 2.0e-4 + + write_denskern : FALSE + write_tightbox_ngwfs : FALSE + write_xyz : FALSE + + + %block lattice_cart + 24.5 0.0 0.0 + 0.0 24.5 0.0 + 0.0 0.0 24.5 + %endblock lattice_cart + + + %block positions_abs + C 11.03265426 9.90071429 8.78389204 + C 8.44374314 8.72153141 8.78389204 + F 8.17540344 7.00000000 10.78510145 + F 12.50852257 8.97286366 10.78510145 + H 10.90604328 11.96995347 8.99365054 + H 12.00963751 9.43773383 7.00000000 + H 8.09792508 7.68974639 7.00755886 + H 7.00000000 10.20873802 9.02199628 + %endblock positions_abs + + + %block species + C C 6 4 7.0 + F F 9 9 7.0 + H H 1 1 7.0 + %endblock species + + + %block species_pot + H "../../pseudo/hydrogen.recpot" + C "../../pseudo/carbon.recpot" + F "../../pseudo/fluorine.recpot" + %endblock species_pot diff --git a/test/examples/fluor/12-difluoroethane.out b/test/examples/fluor/12-difluoroethane.out new file mode 100644 index 0000000..92deb40 --- /dev/null +++ b/test/examples/fluor/12-difluoroethane.out @@ -0,0 +1,495 @@ + +---------------------------------------------------------------+ + | | + | ####### # # ####### ####### ####### ###### | + | # # ## # # # # # # | + | # # # # # # # # # # | + | # # # # # ##### # ##### ###### | + | # # # # # # # # # | + | # # # ## # # # # | + | ####### # # ####### # ####### # | + | | + | Linear-Scaling Ab Initio Total Energy Program | + | | + | Release for academic collaborators of ODG | + | Version 4.5.3.32 | + | | + +---------------------------------------------------------------+ + | | + | Authors: | + | Jacek Dziedzic, Peter D. Haynes, Nicholas D. M. Hine, | + | Arash. A. Mostofi, Mike C. Payne and Chris-Kriton Skylaris | + | | + | Contributors: | + | J. Aarons, L. Andrinopoulos, P. W. Avraam, R. A. Bell, | + | S. J. Clark, G. C. Constantinescu, F. Corsetti, N. Corsini, | + | O. Dieguez, S. M. M. Dubois, J. M. Escartin, A. Greco, | + | H. H. Helal, Q. O. Hill, L. P. Lee, J.-H. Li, | + | E. B. Linscott, G. Moynihan, D. D. O`Regan, O. K. Okan, | + | M. J. S. Phipps, C. J. Pickard, M. I. J. Probert, | + | L. E. Ratcliff, M. Robinson, A. Ruiz Serrano, J. S. Spencer, | + | E. W. Tait, G. Teobaldi, D. Turban, V. Vitale, | + | K. A. Wilkinson, C. Weber, J. C. Womack | + | and T. J. Zuehlsdorff | + | | + | Copyright (c) 2004-2016 | + | | + | Please cite: | + | "Introducing ONETEP: Linear-scaling density functional | + | simulations on parallel computers". | + | C.-K. Skylaris, P. D. Haynes, A. A. Mostofi, M. C. Payne. | + | J. Chem. Phys. 122 084119 (2005). | + | | + | in all publications arising from your use of ONETEP. | + | | + +---------------------------------------------------------------+ + | | + | ONETEP is based on developments described in the following | + | publications: | + | | + | "Nonorthogonal generalized Wannier function pseudopotential | + | plane-wave method". | + | C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, O. Dieguez, | + | M. C. Payne. | + | Phys. Rev. B 66 035119 (2002). | + | | + | "Preconditioned iterative minimization for linear-scaling | + | electronic structure calculations". | + | A. A. Mostofi, P. D. Haynes, C.-K. Skylaris, M. C. Payne. | + | J. Chem. Phys. 119(17), pp.8842-8848 (2003). | + | | + | "Total-energy calculations on a real space grid with | + | localized functions and a plane-wave basis". | + | A. A. Mostofi, C.-K. Skylaris, P. D. Haynes, M. C. Payne. | + | Comput. Phys. Commun. 147, pp.788-802 (2002). | + | | + | "Accurate kinetic energy evaluation in electronic structure | + | calculations with localized functions on real space grids" | + | C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, C. J. Pickard, | + | M. C. Payne. | + | Comput. Phys. Commun. 140, pp.315-322 (2001). | + | | + | "Accurate ionic forces and geometry optimization in linear- | + | scaling density-functional theory with local orbitals" | + | N. D. M. Hine, M. Robinson, P. D. Haynes, C.-K. Skylaris, | + | M. C. Payne, and A. A. Mostofi. | + | Phys. Rev. B 83 195102 (2011). | + | | + +---------------------------------------------------------------+ + +Job started: 27-09-2016 12:34 (+0100) + +Reading parameters from file "12-difluoroethane.dat" ...... done + +If your calculation crashes here, before "Checking processes and threads..." +is displayed, then your stack size is insufficient. +If so, use "ulimit -s unlimited" at runtime. +You can disable this check with "check_stack_size F". + +Checking processes and threads... + WARNING: Error getting the value of the OMP_NUM_THREADS environment variable. + Not changing the default number of threads (risk of CPU oversubscription). + Default threads: 1 + Running with 4 MPI processes. + There are 4 MPI processes running on the same node as the root process. + Each MPI process is using: + 1 threads for simulation cell FFTs. + 1 threads for parallel FFT box operations. + 1 threads for loops over batched FFT box operations. + 1 threads in other parallel regions. +... done + +Basic input checks...... done + +Reading geometry and species blocks from file "12-difluoroethane.dat" ... + <species_atomic_set> block not found: NGWF initialisation set to SOLVE +... done + + +-------------------------------------------------------------------------------- +---------------------------------- INPUT FILE ---------------------------------- +-------------------------------------------------------------------------------- + +print_qc : TRUE +output_detail : NORMAL +timings_level : 0 +task : SINGLEPOINT +cutoff_energy : 800 eV +kernel_cutoff : 1000 +k_zero : 3.5 +xc_functional : PBE +dispersion : 1 +kernel_diis_scheme : dkn_pulay +kernel_diis_threshold: 2.0e-6 +maxit_pen : 0 +ngwf_threshold_orig : 2.0e-4 +write_denskern : FALSE +write_tightbox_ngwfs : FALSE +write_xyz : FALSE +%block lattice_cart +24.5 0.0 0.0 +0.0 24.5 0.0 +0.0 0.0 24.5 +%endblock lattice_cart +%block positions_abs + Hash = -000007963062986021238501 +%endblock positions_abs +%block species +C C 6 4 7.0 +F F 9 9 7.0 +H H 1 1 7.0 +%endblock species +%block species_pot +H "../../pseudo/hydrogen.recpot" +C "../../pseudo/carbon.recpot" +F "../../pseudo/fluorine.recpot" +%endblock species_pot + +-------------------------------------------------------------------------------- +-------------------------------- END INPUT FILE -------------------------------- +-------------------------------------------------------------------------------- + + + + ESDF WARNING(1): "kernelcutoff" (esdf_physical) has no units. Assume "bohr". + ESDF WARNING(2): "kzero" (esdf_physical) has no units. Assume "1/bohr". +WARNING in pseudopotentials_read_species: string "LDA" found in pseudopotential +file "../../pseudo/fluorine.recpot", yet xc_functional = "PBE". + +<<<<<<<<<<<<<<<<<<<<<<<<< Pseudopotential information >>>>>>>>>>>>>>>>>>>>>>>>>> +File: ../../pseudo/carbon.recpot [ 2001 points up to Gmax= 52.9 (1/bohr)] + Atomic number: 6; ionic charge: 4.000000 + Shell 1: l = 0; rc = 1.48 bohr +File: ../../pseudo/fluorine.recpot [ 2001 points up to Gmax= 52.9 (1/bohr)] + Atomic number: 9; ionic charge: 7.000000 + Shell 1: l = 0; rc = 1.60 bohr +File: ../../pseudo/hydrogen.recpot [ 2001 points up to Gmax= 52.9 (1/bohr)] + Atomic number: 1; ionic charge: 1.000000 + Local potential +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + +-------------------------- Atom counting information --------------------------- +Symbol Natoms Nngwfs Nprojs + C 2 8 2 + F 2 18 2 + H 4 4 0 +....... ...... ...... ...... +Totals: 8 30 4 +-------------------------------------------------------------------------------- + +=============================== PSINC grid sizes =============================== + Simulation cell: 49 x 49 x 49 + FFT-box: 49 x 49 x 49 + PPD: 7 x 7 x 1 +Grid space d1= 0.500000000000a0 (KE cutoff= 30.38533Eh = 826.82697eV) +Grid space d2= 0.500000000000a0 (KE cutoff= 30.38533Eh = 826.82697eV) +Grid space d3= 0.500000000000a0 (KE cutoff= 30.38533Eh = 826.82697eV) +================================================================================ + +********************* Fourier parallelisation information ********************** + Coarse grid (whole simulation cell) dimensions: 49 49 49 + Real-space ('12') slabs/node (min max mean): 12 13 12 + Recip-space ('23') slabs/node (min max mean): 6 7 6 +******************************************************************************** + +********************* Fourier parallelisation information ********************** + Double grid (whole simulation cell) dimensions: 98 98 98 + Real-space ('12') slabs/node (min max mean): 24 25 24 + Recip-space ('23') slabs/node (min max mean): 12 13 12 +******************************************************************************** + +Atom SCF Calculation for C : Z (AE atom) = 6 : Z (PS atom) = 4 +Config String: +Orbitals (num,occ): 2 2.00 2.00 +Orbitals (num,l): 2 0 1 +Atom SCF converged after 21 iterations to a total energy of -5.38688250 + +Atom SCF Calculation for F : Z (AE atom) = 9 : Z (PS atom) = 7 +Config String: +Orbitals (num,occ): 5 2.00 5.00 0.00 0.00 0.00 +Orbitals (num,l): 5 0 1 0 1 2 +Atom SCF converged after 28 iterations to a total energy of -24.17124726 + +WARNING in ngwfs_initialise: Setting radial NGWF functions for species 2 (F): +Last NGWF on atom has m = -2 and does not complete set of m-values for l = 2. +This breaks symmetry and may cause unstable NGWF optimisation and poor +convergence. Suggest increasing number of NGWFs per atom from 9 to 13. +NB: All NGWF radial function angular momenta: 0 1 0 1 2 + + +Atom SCF Calculation for H : Z (AE atom) = 1 : Z (PS atom) = 1 +Config String: +Orbitals (num,occ): 1 1.00 +Orbitals (num,l): 1 0 +Atom SCF converged after 26 iterations to a total energy of -0.45392390 + +Determining parallel strategy ...... done +Calculating Ewald energy ... 35.913065 Hartree +Model : Elstner +Dispersion Correction Energy: -0.61292798E-03 Hartree +Basis initialisation ...... done +Sparse matrix initialisation ... done +NGWF initialisation ...... done +Up spin density kernel initialisation ...... done + +>>> Optimising kernel for current NGWFs: + +------------------ Hamiltonian diagonalisation + kernel DIIS ------------------- + +-------------------------------------------------------------------------------- + Iter Spin Resid. Commut. H-L Gap DGap Energy DEnergy +@ 1 1 3.5E-01 0.0E+00 2.515E-01 2.5E-01 -61.96772866341010 -6.2E+01 +@ 2 1 2.6E-01 0.0E+00 2.627E-01 1.1E-02 -62.00590696765417 -3.8E-02 +@ 3 1 1.9E-01 0.0E+00 2.702E-01 7.5E-03 -62.02421072518696 -1.8E-02 +@ 4 1 1.4E-01 0.0E+00 2.753E-01 5.1E-03 -62.03329004950061 -9.1E-03 +@ 5 1 1.1E-01 0.0E+00 2.788E-01 3.5E-03 -62.03790096367098 -4.6E-03 +@ 6 1 8.2E-02 0.0E+00 2.812E-01 2.4E-03 -62.04028343139357 -2.4E-03 +@ 7 1 1.4E-03 0.0E+00 2.875E-01 6.3E-03 -62.04297371267694 -2.7E-03 +@ 8 1 3.5E-04 0.0E+00 2.876E-01 1.2E-04 -62.04297519639009 -1.5E-06 +@ 9 1 3.1E-04 0.0E+00 2.876E-01 1.7E-05 -62.04297521396437 -1.8E-08 +@ 10 1 2.8E-04 0.0E+00 2.876E-01 6.8E-07 -62.04297521521158 -1.2E-09 +@ 11 1 2.4E-04 0.0E+00 2.876E-01 -1.2E-06 -62.04297521563454 -4.2E-10 +@ 12 1 1.3E-04 0.0E+00 2.876E-01 -1.7E-06 -62.04297521532864 3.1E-10 +@ 13 1 1.1E-04 0.0E+00 2.876E-01 -4.7E-06 -62.04297521204359 3.3E-09 +@ 14 1 2.1E-05 0.0E+00 2.876E-01 9.0E-06 -62.04297521604418 -4.0E-09 +@ 15 1 5.9E-06 0.0E+00 2.876E-01 3.3E-07 -62.04297521606254 -1.8E-11 +@ 16 1 2.1E-06 0.0E+00 2.876E-01 -7.1E-07 -62.04297521607664 -1.4E-11 +@ 17 1 1.2E-07 0.0E+00 2.876E-01 1.7E-07 -62.04297521607971 -3.1E-12 + +@CONVERGED1 : calculation converged after 17 iterations. + +<QC> [total_energy]: -62.042975216080 +<QC> [deltaE]: -0.000000000003 +<QC> [HKS,SKH(1)]: 0.000000000000 +<QC> [K,KSK(1)]: 0.000000000000 +<QC> [residual(1)]: 0.000000115671 +<QC> [mu(1)]: -0.568183550426 +<QC> [max(denskern)(1)]: 1.008361536893 +<QC> [max(ham)(1)]: 1.068546925724 + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -6.20429752160797E+01 Eh + [H,K] commutator = 5.7710E-09 + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 001 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 1.5095E-03 > 2.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -6.23174098124076E+01 Eh + Predicted gain in energy = -2.74434596327943E-01 Eh + ======================================================================== + + +>>> Optimising kernel for current NGWFs: + +------------------ Hamiltonian diagonalisation + kernel DIIS ------------------- + +-------------------------------------------------------------------------------- + Iter Spin Resid. Commut. H-L Gap DGap Energy DEnergy +@ 1 1 1.0E-01 0.0E+00 3.098E-01 2.2E-02 -62.31690842124750 -2.7E-01 +@ 2 1 8.3E-02 0.0E+00 3.087E-01 -1.2E-03 -62.31871242423301 -1.8E-03 +@ 3 1 6.6E-02 0.0E+00 3.077E-01 -9.5E-04 -62.31972087464113 -1.0E-03 +@ 4 1 5.4E-02 0.0E+00 3.070E-01 -7.5E-04 -62.32028237004770 -5.6E-04 +@ 5 1 4.5E-02 0.0E+00 3.064E-01 -5.8E-04 -62.32059439778605 -3.1E-04 +@ 6 1 3.7E-02 0.0E+00 3.060E-01 -4.5E-04 -62.32076778613285 -1.7E-04 +@ 7 1 3.0E-04 0.0E+00 3.046E-01 -1.4E-03 -62.32099119371093 -2.2E-04 +@ 8 1 1.5E-04 0.0E+00 3.046E-01 2.1E-06 -62.32099120173832 -8.0E-09 +@ 9 1 1.1E-04 0.0E+00 3.046E-01 2.0E-06 -62.32099120448893 -2.8E-09 +@ 10 1 5.4E-05 0.0E+00 3.046E-01 1.5E-06 -62.32099120590181 -1.4E-09 +@ 11 1 3.5E-05 0.0E+00 3.046E-01 4.8E-07 -62.32099120601292 -1.1E-10 +@ 12 1 2.4E-05 0.0E+00 3.046E-01 4.8E-07 -62.32099120586797 1.4E-10 +@ 13 1 2.3E-05 0.0E+00 3.046E-01 -8.5E-08 -62.32099120590778 -4.0E-11 +@ 14 1 6.1E-07 0.0E+00 3.046E-01 -1.2E-06 -62.32099120609475 -1.9E-10 + +@CONVERGED2 : calculation converged after 14 iterations. + +<QC> [total_energy]: -62.320991206095 +<QC> [deltaE]: -0.000000000187 +<QC> [HKS,SKH(1)]: 0.000000000000 +<QC> [K,KSK(1)]: 0.000000000000 +<QC> [residual(1)]: 0.000000609541 +<QC> [mu(1)]: -0.546156251471 +<QC> [max(denskern)(1)]: 0.987275870179 +<QC> [max(ham)(1)]: 1.051741197244 + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -6.23209912060948E+01 Eh + [H,K] commutator = 3.7484E-08 + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 002 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 6.3438E-04 > 2.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -6.23819045271485E+01 Eh + Predicted gain in energy = -6.09133210537678E-02 Eh + ======================================================================== + + +>>> Optimising kernel for current NGWFs: + +------------------ Hamiltonian diagonalisation + kernel DIIS ------------------- + +-------------------------------------------------------------------------------- + Iter Spin Resid. Commut. H-L Gap DGap Energy DEnergy +@ 1 1 7.3E-02 0.0E+00 3.007E-01 -3.9E-03 -62.38080814011222 -6.0E-02 +@ 2 1 5.6E-02 0.0E+00 3.002E-01 -4.8E-04 -62.38201742142157 -1.2E-03 +@ 3 1 4.4E-02 0.0E+00 2.998E-01 -4.1E-04 -62.38269036332674 -6.7E-04 +@ 4 1 3.4E-02 0.0E+00 2.994E-01 -3.3E-04 -62.38306333185025 -3.7E-04 +@ 5 1 2.7E-02 0.0E+00 2.992E-01 -2.5E-04 -62.38326950239842 -2.1E-04 +@ 6 1 2.2E-02 0.0E+00 2.990E-01 -1.9E-04 -62.38338330968504 -1.1E-04 +@ 7 1 1.0E-04 0.0E+00 2.986E-01 -4.1E-04 -62.38352473264382 -1.4E-04 +@ 8 1 4.2E-05 0.0E+00 2.986E-01 2.0E-06 -62.38352473529898 -2.7E-09 +@ 9 1 3.2E-05 0.0E+00 2.986E-01 1.7E-07 -62.38352473540289 -1.0E-10 +@ 10 1 2.5E-05 0.0E+00 2.986E-01 -4.8E-08 -62.38352473551271 -1.1E-10 +@ 11 1 1.8E-05 0.0E+00 2.986E-01 2.0E-07 -62.38352473559954 -8.7E-11 +@ 12 1 7.8E-06 0.0E+00 2.986E-01 4.1E-07 -62.38352473562737 -2.8E-11 +@ 13 1 7.1E-06 0.0E+00 2.986E-01 1.3E-08 -62.38352473562367 3.7E-12 +@ 14 1 4.6E-07 0.0E+00 2.986E-01 -2.5E-07 -62.38352473564195 -1.8E-11 + +@CONVERGED3 : calculation converged after 14 iterations. + +<QC> [total_energy]: -62.383524735642 +<QC> [deltaE]: -0.000000000018 +<QC> [HKS,SKH(1)]: 0.000000000000 +<QC> [K,KSK(1)]: 0.000000000000 +<QC> [residual(1)]: 0.000000463481 +<QC> [mu(1)]: -0.531727421612 +<QC> [max(denskern)(1)]: 0.982313897517 +<QC> [max(ham)(1)]: 1.046856712127 + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -6.23835247356419E+01 Eh + [H,K] commutator = 1.2219E-08 + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 003 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: NOT CONVERGED + ======================================================================== + NGWF RMS gradient = 2.7222E-04 > 2.0000E-04 | above tolerance + ======================================================================== + +>>> Improving NGWFs using line search: + ======================================================================== + Predicted total energy = -6.23942579667293E+01 Eh + Predicted gain in energy = -1.07332310873431E-02 Eh + ======================================================================== + + +>>> Optimising kernel for current NGWFs: + +------------------ Hamiltonian diagonalisation + kernel DIIS ------------------- + +-------------------------------------------------------------------------------- + Iter Spin Resid. Commut. H-L Gap DGap Energy DEnergy +@ 1 1 2.7E-02 0.0E+00 2.926E-01 -6.0E-03 -62.39402686147427 -1.1E-02 +@ 2 1 2.0E-02 0.0E+00 2.924E-01 -2.3E-04 -62.39421218685935 -1.9E-04 +@ 3 1 1.6E-02 0.0E+00 2.922E-01 -1.8E-04 -62.39431429613455 -1.0E-04 +@ 4 1 1.2E-02 0.0E+00 2.921E-01 -1.3E-04 -62.39437049383171 -5.6E-05 +@ 5 1 9.8E-03 0.0E+00 2.920E-01 -9.7E-05 -62.39440141361177 -3.1E-05 +@ 6 1 8.0E-03 0.0E+00 2.919E-01 -7.1E-05 -62.39441843347667 -1.7E-05 +@ 7 1 3.3E-05 0.0E+00 2.918E-01 -1.3E-04 -62.39443961441583 -2.1E-05 +@ 8 1 1.6E-05 0.0E+00 2.918E-01 -4.4E-07 -62.39443961474928 -3.3E-10 +@ 9 1 8.8E-06 0.0E+00 2.918E-01 3.5E-07 -62.39443961481859 -6.9E-11 +@ 10 1 4.1E-06 0.0E+00 2.918E-01 1.9E-07 -62.39443961484833 -3.0E-11 +@ 11 1 2.7E-06 0.0E+00 2.918E-01 2.2E-08 -62.39443961485284 -4.5E-12 +@ 12 1 1.5E-06 0.0E+00 2.918E-01 4.4E-08 -62.39443961485479 -1.9E-12 + +@CONVERGED4 : calculation converged after 12 iterations. + +<QC> [total_energy]: -62.394439614855 +<QC> [deltaE]: -0.000000000002 +<QC> [HKS,SKH(1)]: 0.000000000000 +<QC> [K,KSK(1)]: 0.000000000000 +<QC> [residual(1)]: 0.000001524802 +<QC> [mu(1)]: -0.527789252089 +<QC> [max(denskern)(1)]: 0.982363990396 +<QC> [max(ham)(1)]: 1.045144416780 + + +>>> Density kernel optimised for the current NGWF basis: + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Total energy = -6.23944396148548E+01 Eh + [H,K] commutator = 9.1645E-08 + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + + +################################################################################ +########################### NGWF CG iteration 004 ############################# +################################################################################ + +>>> Checking for convergence of NGWFs: + ........................................................ + | *** NGWF optimisation converged *** | + | RMS NGWF gradient = 0.00014145961773 | + | Criteria satisfied: | + | -> RMS NGWF gradient lower than set threshold. | + ======================================================== + +================================================================================ + ---------------- ENERGY COMPONENTS (Eh) ---------------- + | Kinetic : 43.56625646880812 | + | Pseudopotential (local) : -224.85183693469443 | + | Pseudo (non-coul chg cor) : 0.00000000000000 + | Pseudopotential (non-local): 8.40224578259678 | + | Hartree : 88.82709748311089 | + | Exchange-correlation : -14.25065412072763 | + | Ewald : 35.91306463402832 | + | Dispersion Correction : -0.00061292797685 | + | Total : -62.39443961485481 | + -------------------------------------------------------- + Integrated density : 25.99999999999982 +================================================================================ + + + <<<<< CALCULATION SUMMARY >>>>> +|ITER| RMS GRADIENT | TOTAL ENERGY | step | Epredicted + 0 0.00150945962378 -62.04297521607971 0.700605 -62.31740981240765 + 1 0.00063438479673 -62.32099120609475 0.869082 -62.38190452714852 + 2 0.00027222129411 -62.38352473564195 0.818478 -62.39425796672928 + 3 0.00014145961773 -62.39443961485479 <-- CG + +<QC> [NGWF iterations]: 4 +<QC> [total_energy]: -62.394439614855 +<QC> [rms_gradient]: 0.000141459618 + +------------------------------ TIMING INFORMATION ------------------------------ +AVERAGE TIME: 120.970s on 4 node(s) +TOTAL TIME: 120.971s on 4 node(s) + +Job completed: 27-09-2016 12:36 (+0100) + -- GitLab