running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.496768203872E+04 0.49677E+04 -0.34359E+05 4224 0.195E+03 DAV: 2 -0.293893167479E+03 -0.52616E+04 -0.51293E+04 5184 0.400E+02 DAV: 3 -0.742524693829E+03 -0.44863E+03 -0.44675E+03 5472 0.122E+02 DAV: 4 -0.753676609874E+03 -0.11152E+02 -0.11116E+02 5824 0.181E+01 DAV: 5 -0.754155450321E+03 -0.47884E+00 -0.47862E+00 6848 0.300E+00 0.127E+02 DAV: 6 -0.677110715631E+03 0.77045E+02 -0.32334E+02 5056 0.294E+01 0.683E+01 DAV: 7 -0.677436547834E+03 -0.32583E+00 -0.20900E+01 5376 0.758E+00 0.161E+01 DAV: 8 -0.677344307326E+03 0.92241E-01 -0.11593E+00 5568 0.214E+00 0.379E+00 DAV: 9 -0.677378845487E+03 -0.34538E-01 -0.17519E-01 5344 0.929E-01 0.990E-01 DAV: 10 -0.677396887997E+03 -0.18043E-01 -0.40304E-02 5696 0.441E-01 0.493E-01 DAV: 11 -0.677399825855E+03 -0.29379E-02 -0.73591E-03 5216 0.199E-01 0.200E-01 DAV: 12 -0.677400524878E+03 -0.69902E-03 -0.27752E-03 4960 0.132E-01 0.801E-02 DAV: 13 -0.677400524182E+03 0.69655E-06 -0.99700E-04 5248 0.765E-02 1 F= -.68973416E+03 E0= -.68973416E+03 d E =-.689734E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.819E-02 g(S)= 0.971E-03 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.916E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677412594812E+03 -0.12070E-01 -0.14764E+00 4608 0.237E+00 0.831E-01 DAV: 2 -0.677413289902E+03 -0.69509E-03 -0.37247E-02 5376 0.373E-01 0.345E-01 DAV: 3 -0.677412659098E+03 0.63080E-03 -0.24012E-03 5344 0.999E-02 0.180E-01 DAV: 4 -0.677412483938E+03 0.17516E-03 -0.82215E-04 5312 0.620E-02 0.655E-02 DAV: 5 -0.677412456825E+03 0.27112E-04 -0.10458E-04 3360 0.292E-02 2 F= -.68973723E+03 E0= -.68973723E+03 d E =-.307816E-02 trial-energy change: -0.003078 1 .order -0.003195 -0.009156 0.002767 step: 0.7679(harm= 0.7679) dis= 0.00243 next Energy= -689.737671 (dE=-0.352E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677410763454E+03 0.17205E-02 -0.79907E-02 4608 0.551E-01 0.185E-01 DAV: 2 -0.677410765384E+03 -0.19297E-05 -0.19914E-03 5376 0.881E-02 0.828E-02 DAV: 3 -0.677410726356E+03 0.39028E-04 -0.14564E-04 3456 0.257E-02 3 F= -.68973756E+03 E0= -.68973756E+03 d E =-.340340E-02 curvature: -0.38 expect dE=-0.367E-02 dE for cont linesearch -0.525E-05 trial: gam= 1.08157 g(F)= 0.933E-02 g(S)= 0.217E-03 ort =-0.354E-03 (trialstep = 0.448E+00) search vector abs. value= 0.195E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677419180349E+03 -0.84150E-02 -0.39608E-01 4608 0.124E+00 0.415E-01 DAV: 2 -0.677419259194E+03 -0.78845E-04 -0.10556E-02 5312 0.202E-01 0.131E-01 DAV: 3 -0.677419065378E+03 0.19382E-03 -0.71066E-04 5312 0.542E-02 0.612E-02 DAV: 4 -0.677419013262E+03 0.52116E-04 -0.13401E-04 3264 0.279E-02 4 F= -.68973992E+03 E0= -.68973992E+03 d E =-.236305E-02 trial-energy change: -0.002363 1 .order -0.002323 -0.004105 -0.000541 step: 0.5159(harm= 0.5159) dis= 0.00262 next Energy= -689.739923 (dE=-0.236E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677419948071E+03 -0.88269E-03 -0.89614E-03 4608 0.186E-01 0.697E-02 DAV: 2 -0.677419941749E+03 0.63219E-05 -0.23168E-04 4352 0.318E-02 5 F= -.68973995E+03 E0= -.68973995E+03 d E =-.239186E-02 curvature: -0.55 expect dE=-0.378E-02 dE for cont linesearch -0.611E-06 trial: gam= 0.70796 g(F)= 0.678E-02 g(S)= 0.103E-03 ort = 0.147E-03 (trialstep = 0.461E+00) search vector abs. value= 0.169E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677427261866E+03 -0.73138E-02 -0.32212E-01 4608 0.110E+00 0.334E-01 DAV: 2 -0.677427356838E+03 -0.94972E-04 -0.85511E-03 5312 0.177E-01 0.158E-01 DAV: 3 -0.677427207200E+03 0.14964E-03 -0.45406E-04 5568 0.454E-02 0.787E-02 DAV: 4 -0.677427177544E+03 0.29656E-04 -0.10874E-04 3360 0.240E-02 6 F= -.68974219E+03 E0= -.68974219E+03 d E =-.224338E-02 trial-energy change: -0.002243 1 .order -0.002249 -0.003226 -0.001272 step: 0.7620(harm= 0.7620) dis= 0.00352 next Energy= -689.742614 (dE=-0.266E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677430906502E+03 -0.36993E-02 -0.13671E-01 4608 0.714E-01 0.219E-01 DAV: 2 -0.677430952965E+03 -0.46463E-04 -0.36338E-03 5312 0.116E-01 0.104E-01 DAV: 3 -0.677430891716E+03 0.61249E-04 -0.17348E-04 3808 0.293E-02 7 F= -.68974265E+03 E0= -.68974265E+03 d E =-.270035E-02 curvature: -0.92 expect dE=-0.803E-02 dE for cont linesearch -0.598E-05 trial: gam= 1.22481 g(F)= 0.866E-02 g(S)= 0.708E-04 ort = 0.331E-03 (trialstep = 0.252E+00) search vector abs. value= 0.348E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677435392379E+03 -0.44394E-02 -0.18118E-01 4608 0.812E-01 0.169E-01 DAV: 2 -0.677435536799E+03 -0.14442E-03 -0.42640E-03 5248 0.125E-01 0.733E-02 DAV: 3 -0.677435477444E+03 0.59355E-04 -0.14177E-04 3840 0.264E-02 8 F= -.68974462E+03 E0= -.68974462E+03 d E =-.197085E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001971 1 .order -0.002025 -0.002307 -0.001743 step: 1.0098(harm= 1.0332) dis= 0.00684 next Energy= -689.747371 (dE=-0.472E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677444789752E+03 -0.92530E-02 -0.16339E+00 4480 0.244E+00 0.497E-01 DAV: 2 -0.677446097850E+03 -0.13081E-02 -0.38482E-02 5312 0.377E-01 0.216E-01 DAV: 3 -0.677445565970E+03 0.53188E-03 -0.13775E-03 5376 0.791E-02 0.112E-01 DAV: 4 -0.677445424096E+03 0.14187E-03 -0.56337E-04 5312 0.497E-02 0.400E-02 DAV: 5 -0.677445407217E+03 0.16879E-04 -0.82818E-05 3360 0.261E-02 9 F= -.68974666E+03 E0= -.68974666E+03 d E =-.400710E-02 curvature: -1.97 expect dE=-0.281E-01 dE for cont linesearch -0.747E-04 trial: gam= 1.82679 g(F)= 0.137E-01 g(S)= 0.513E-03 ort =-0.115E-02 (trialstep = 0.111E+00) search vector abs. value= 0.126E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677447406726E+03 -0.19826E-02 -0.13944E-01 4608 0.706E-01 0.164E-01 DAV: 2 -0.677447656283E+03 -0.24956E-03 -0.32849E-03 5280 0.107E-01 0.645E-02 DAV: 3 -0.677447625334E+03 0.30949E-04 -0.68424E-05 3712 0.194E-02 10 F= -.68974786E+03 E0= -.68974786E+03 d E =-.120551E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001206 1 .order -0.001217 -0.001354 -0.001079 step: 0.4456(harm= 0.5491) dis= 0.00619 next Energy= -689.749994 (dE=-0.334E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677450581225E+03 -0.29249E-02 -0.12451E+00 4288 0.211E+00 0.481E-01 DAV: 2 -0.677452696118E+03 -0.21149E-02 -0.28705E-02 5248 0.317E-01 0.190E-01 DAV: 3 -0.677452427772E+03 0.26835E-03 -0.65607E-04 5472 0.564E-02 0.105E-01 DAV: 4 -0.677452369897E+03 0.57875E-04 -0.43327E-04 5056 0.435E-02 11 F= -.68974955E+03 E0= -.68974955E+03 d E =-.289337E-02 curvature: -2.69 expect dE=-0.241E-01 dE for cont linesearch -0.112E-04 trial: gam= 0.30612 g(F)= 0.816E-02 g(S)= 0.776E-03 ort =-0.726E-03 (trialstep = 0.178E+00) search vector abs. value= 0.203E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677451955773E+03 0.47200E-03 -0.66357E-02 4608 0.487E-01 0.125E-01 DAV: 2 -0.677452051469E+03 -0.95696E-04 -0.17920E-03 5216 0.791E-02 0.534E-02 DAV: 3 -0.677452029014E+03 0.22455E-04 -0.57192E-05 3232 0.186E-02 12 F= -.68975096E+03 E0= -.68975096E+03 d E =-.140688E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001407 1 .order -0.001419 -0.001554 -0.001285 step: 0.7130(harm= 1.0305) dis= 0.00432 next Energy= -689.754043 (dE=-0.449E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677448457726E+03 0.35937E-02 -0.58904E-01 4416 0.145E+00 0.369E-01 DAV: 2 -0.677449267513E+03 -0.80979E-03 -0.15194E-02 5344 0.231E-01 0.149E-01 DAV: 3 -0.677449087214E+03 0.18030E-03 -0.55908E-04 5472 0.518E-02 0.752E-02 DAV: 4 -0.677449053369E+03 0.33845E-04 -0.17986E-04 4192 0.302E-02 13 F= -.68975322E+03 E0= -.68975322E+03 d E =-.367158E-02 curvature: -1.04 expect dE=-0.118E-01 dE for cont linesearch -0.866E-04 trial: gam= 1.18059 g(F)= 0.111E-01 g(S)= 0.278E-03 ort = 0.130E-02 (trialstep = 0.136E+00) search vector abs. value= 0.428E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677448184117E+03 0.90310E-03 -0.85546E-02 4608 0.545E-01 0.116E-01 DAV: 2 -0.677448243260E+03 -0.59143E-04 -0.22030E-03 5184 0.880E-02 0.474E-02 DAV: 3 -0.677448220278E+03 0.22982E-04 -0.68530E-05 3264 0.181E-02 14 F= -.68975485E+03 E0= -.68975485E+03 d E =-.162926E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001629 1 .order -0.001642 -0.001750 -0.001534 step: 0.5421(harm= 1.0953) dis= 0.00536 next Energy= -689.760295 (dE=-0.707E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677443736127E+03 0.45071E-02 -0.76627E-01 4352 0.163E+00 0.344E-01 DAV: 2 -0.677444238310E+03 -0.50218E-03 -0.19410E-02 5280 0.260E-01 0.146E-01 DAV: 3 -0.677444023137E+03 0.21517E-03 -0.71296E-04 5408 0.544E-02 0.750E-02 DAV: 4 -0.677443974071E+03 0.49065E-04 -0.21431E-04 4128 0.315E-02 15 F= -.68975798E+03 E0= -.68975798E+03 d E =-.476114E-02 curvature: -1.21 expect dE=-0.468E-02 dE for cont linesearch -0.540E-03 ZBRENT: increasing intervall opt : 1.3551 next Energy= -689.755885 (dE=-0.266E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677426610406E+03 0.17413E-01 -0.30798E+00 4224 0.327E+00 0.689E-01 DAV: 2 -0.677428753140E+03 -0.21427E-02 -0.79114E-02 5248 0.525E-01 0.291E-01 DAV: 3 -0.677427897736E+03 0.85540E-03 -0.27662E-03 5408 0.108E-01 0.149E-01 DAV: 4 -0.677427696835E+03 0.20090E-03 -0.93777E-04 5472 0.631E-02 0.618E-02 DAV: 5 -0.677427697802E+03 -0.96703E-06 -0.10450E-04 3392 0.286E-02 16 F= -.68975642E+03 E0= -.68975642E+03 d E =-.319926E-02 curvature: 4.71 expect dE= 0.196E+00 dE for cont linesearch 0.756E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8227 next Energy= -689.758597 (dE=-0.537E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677439115287E+03 -0.11418E-01 -0.13228E+00 4224 0.215E+00 0.444E-01 DAV: 2 -0.677440036364E+03 -0.92108E-03 -0.33737E-02 5216 0.344E-01 0.190E-01 DAV: 3 -0.677439660598E+03 0.37577E-03 -0.12854E-03 5440 0.729E-02 0.955E-02 DAV: 4 -0.677439562108E+03 0.98490E-04 -0.37606E-04 5024 0.406E-02 17 F= -.68975866E+03 E0= -.68975866E+03 d E =-.543414E-02 curvature: -0.38 expect dE=-0.414E-02 dE for cont linesearch -0.296E-05 trial: gam= 1.30393 g(F)= 0.104E-01 g(S)= 0.401E-03 ort = 0.576E-03 (trialstep = 0.137E+00) search vector abs. value= 0.851E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677437240188E+03 0.24204E-02 -0.18551E-01 4416 0.787E-01 0.173E-01 DAV: 2 -0.677437438650E+03 -0.19846E-03 -0.47781E-03 4992 0.124E-01 0.721E-02 DAV: 3 -0.677437387192E+03 0.51457E-04 -0.11841E-04 4000 0.238E-02 18 F= -.68975993E+03 E0= -.68975993E+03 d E =-.127494E-02 trial-energy change: -0.001275 1 .order -0.001381 -0.001592 -0.001169 step: 0.5165(harm= 0.5165) dis= 0.00738 next Energy= -689.761653 (dE=-0.300E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677428477200E+03 0.89614E-02 -0.14052E+00 4224 0.216E+00 0.487E-01 DAV: 2 -0.677429837262E+03 -0.13601E-02 -0.34780E-02 4992 0.334E-01 0.210E-01 DAV: 3 -0.677429499506E+03 0.33776E-03 -0.96466E-04 5568 0.647E-02 0.112E-01 DAV: 4 -0.677429425838E+03 0.73668E-04 -0.41906E-04 5184 0.422E-02 19 F= -.68976150E+03 E0= -.68976150E+03 d E =-.284324E-02 curvature: -1.89 expect dE=-0.163E-01 dE for cont linesearch -0.989E-05 trial: gam= 0.60301 g(F)= 0.835E-02 g(S)= 0.240E-03 ort =-0.667E-03 (trialstep = 0.213E+00) search vector abs. value= 0.387E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677427236641E+03 0.22629E-02 -0.18199E-01 4416 0.773E-01 0.165E-01 DAV: 2 -0.677427439090E+03 -0.20245E-03 -0.44812E-03 5120 0.121E-01 0.623E-02 DAV: 3 -0.677427401635E+03 0.37455E-04 -0.11433E-04 3840 0.237E-02 20 F= -.68976308E+03 E0= -.68976308E+03 d E =-.157572E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001576 1 .order -0.001542 -0.001745 -0.001338 step: 0.8524(harm= 0.9135) dis= 0.00858 next Energy= -689.765241 (dE=-0.374E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677416560606E+03 0.10878E-01 -0.16256E+00 4224 0.231E+00 0.511E-01 DAV: 2 -0.677418297352E+03 -0.17367E-02 -0.39577E-02 5184 0.359E-01 0.187E-01 DAV: 3 -0.677417928517E+03 0.36883E-03 -0.11779E-03 5440 0.714E-02 0.101E-01 DAV: 4 -0.677417857143E+03 0.71375E-04 -0.44296E-04 5216 0.441E-02 21 F= -.68976433E+03 E0= -.68976433E+03 d E =-.282928E-02 curvature: -2.14 expect dE=-0.348E-01 dE for cont linesearch -0.405E-03 ZBRENT: interpolating opt : 0.6598 next Energy= -689.764590 (dE=-0.309E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677421144595E+03 -0.32161E-02 -0.14787E-01 4416 0.699E-01 0.149E-01 DAV: 2 -0.677421325785E+03 -0.18119E-03 -0.37137E-03 5120 0.109E-01 0.561E-02 DAV: 3 -0.677421292621E+03 0.33163E-04 -0.10072E-04 3776 0.214E-02 22 F= -.68976451E+03 E0= -.68976451E+03 d E =-.301258E-02 curvature: -1.38 expect dE=-0.132E-01 dE for cont linesearch -0.322E-05 trial: gam= 1.10706 g(F)= 0.893E-02 g(S)= 0.657E-03 ort = 0.301E-03 (trialstep = 0.203E+00) search vector abs. value= 0.577E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677420819504E+03 0.50628E-03 -0.25321E-01 4352 0.908E-01 0.178E-01 DAV: 2 -0.677421288104E+03 -0.46860E-03 -0.60070E-03 5056 0.139E-01 0.665E-02 DAV: 3 -0.677421245921E+03 0.42184E-04 -0.13114E-04 3968 0.248E-02 23 F= -.68976624E+03 E0= -.68976624E+03 d E =-.172384E-02 trial-energy change: -0.001724 1 .order -0.001752 -0.002013 -0.001490 step: 0.7820(harm= 0.7820) dis= 0.00980 next Energy= -689.768390 (dE=-0.388E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677414840445E+03 0.64477E-02 -0.20298E+00 4224 0.257E+00 0.516E-01 DAV: 2 -0.677418311988E+03 -0.34715E-02 -0.45900E-02 5088 0.386E-01 0.194E-01 DAV: 3 -0.677418004351E+03 0.30764E-03 -0.12583E-03 5504 0.727E-02 0.116E-01 DAV: 4 -0.677417906724E+03 0.97627E-04 -0.63279E-04 5184 0.543E-02 24 F= -.68976795E+03 E0= -.68976795E+03 d E =-.343710E-02 curvature: -2.28 expect dE=-0.224E-01 dE for cont linesearch -0.203E-03 ZBRENT: interpolating opt : 0.6454 next Energy= -689.768105 (dE=-0.359E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677418934701E+03 -0.93035E-03 -0.11300E-01 4480 0.608E-01 0.107E-01 DAV: 2 -0.677419146193E+03 -0.21149E-03 -0.26150E-03 5024 0.906E-02 0.468E-02 DAV: 3 -0.677419124978E+03 0.21214E-04 -0.48740E-05 3264 0.157E-02 25 F= -.68976798E+03 E0= -.68976798E+03 d E =-.346371E-02 curvature: -1.74 expect dE=-0.110E-01 dE for cont linesearch -0.124E-04 trial: gam= 0.64334 g(F)= 0.536E-02 g(S)= 0.932E-03 ort = 0.640E-03 (trialstep = 0.291E+00) search vector abs. value= 0.310E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677422723402E+03 -0.35772E-02 -0.23084E-01 4416 0.860E-01 0.191E-01 DAV: 2 -0.677423148815E+03 -0.42541E-03 -0.58851E-03 4992 0.136E-01 0.818E-02 DAV: 3 -0.677423096263E+03 0.52551E-04 -0.13185E-04 4032 0.264E-02 26 F= -.68976960E+03 E0= -.68976960E+03 d E =-.162793E-02 trial-energy change: -0.001628 1 .order -0.001633 -0.001955 -0.001311 step: 0.8844(harm= 0.8844) dis= 0.00823 next Energy= -689.770943 (dE=-0.297E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677427636326E+03 -0.44875E-02 -0.93713E-01 4224 0.173E+00 0.393E-01 DAV: 2 -0.677429228869E+03 -0.15925E-02 -0.22814E-02 4992 0.269E-01 0.171E-01 DAV: 3 -0.677429021532E+03 0.20734E-03 -0.61789E-04 5568 0.540E-02 0.900E-02 DAV: 4 -0.677428968832E+03 0.52700E-04 -0.23672E-04 4896 0.325E-02 27 F= -.68977071E+03 E0= -.68977071E+03 d E =-.273362E-02 curvature: -2.04 expect dE=-0.340E-01 dE for cont linesearch -0.575E-04 trial: gam= 2.87239 g(F)= 0.165E-01 g(S)= 0.195E-03 ort =-0.934E-03 (trialstep = 0.476E-01) search vector abs. value= 0.267E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677430949590E+03 -0.19281E-02 -0.48578E-02 4544 0.390E-01 0.708E-02 DAV: 2 -0.677431020558E+03 -0.70968E-04 -0.11410E-03 4960 0.592E-02 0.306E-02 DAV: 3 -0.677431013236E+03 0.73219E-05 -0.24874E-05 2688 0.115E-02 28 F= -.68977140E+03 E0= -.68977140E+03 d E =-.693143E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000693 1 .order -0.000675 -0.000665 -0.000685 step: 0.1904(harm= 0.1904) dis= 0.00510 next Energy= -689.773531 (dE=-0.282E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677436408079E+03 -0.53875E-02 -0.43381E-01 4224 0.117E+00 0.203E-01 DAV: 2 -0.677437033904E+03 -0.62582E-03 -0.10092E-02 4896 0.176E-01 0.941E-02 DAV: 3 -0.677436962722E+03 0.71182E-04 -0.24854E-04 5120 0.326E-02 29 F= -.68977330E+03 E0= -.68977330E+03 d E =-.259024E-02 curvature: -2.77 expect dE=-0.411E-01 dE for cont linesearch -0.148E-02 ZBRENT: increasing intervall opt : 0.4760 next Energy= -689.776025 (dE=-0.532E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677445759627E+03 -0.87257E-02 -0.17322E+00 4224 0.233E+00 0.407E-01 DAV: 2 -0.677448180830E+03 -0.24212E-02 -0.39834E-02 4896 0.350E-01 0.191E-01 DAV: 3 -0.677447892086E+03 0.28874E-03 -0.10374E-03 5504 0.662E-02 0.106E-01 DAV: 4 -0.677447814685E+03 0.77401E-04 -0.39455E-04 5184 0.411E-02 30 F= -.68977605E+03 E0= -.68977605E+03 d E =-.534439E-02 curvature: -5.08 expect dE=-0.738E-01 dE for cont linesearch -0.633E-03 ZBRENT: increasing intervall opt : 1.0472 next Energy= -689.775808 (dE=-0.510E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677456899573E+03 -0.90075E-02 -0.69778E+00 4224 0.467E+00 0.807E-01 DAV: 2 -0.677467121967E+03 -0.10222E-01 -0.16271E-01 4832 0.705E-01 0.374E-01 DAV: 3 -0.677465974425E+03 0.11475E-02 -0.40725E-03 5504 0.131E-01 0.210E-01 DAV: 4 -0.677465664077E+03 0.31035E-03 -0.15363E-03 5184 0.808E-02 0.729E-02 DAV: 5 -0.677465677569E+03 -0.13492E-04 -0.27280E-04 5216 0.330E-02 31 F= -.68977775E+03 E0= -.68977775E+03 d E =-.703902E-02 curvature: 1.98 expect dE= 0.473E-01 dE for cont linesearch 0.343E-04 trial: gam= 0.86489 g(F)= 0.224E-01 g(S)= 0.154E-02 ort =-0.215E-02 (trialstep = 0.248E+00) search vector abs. value= 0.220E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677469120764E+03 -0.34567E-02 -0.11262E+00 4224 0.190E+00 0.423E-01 DAV: 2 -0.677471460998E+03 -0.23402E-02 -0.28520E-02 4992 0.300E-01 0.207E-01 DAV: 3 -0.677471267008E+03 0.19399E-03 -0.62384E-04 5568 0.540E-02 0.120E-01 DAV: 4 -0.677471213189E+03 0.53819E-04 -0.34832E-04 4992 0.388E-02 32 F= -.68978121E+03 E0= -.68978121E+03 d E =-.345795E-02 trial-energy change: -0.003458 1 .order -0.003243 -0.005459 -0.001027 step: 0.3049(harm= 0.3049) dis= 0.00690 next Energy= -689.781111 (dE=-0.336E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677471786866E+03 -0.51986E-03 -0.60987E-02 4480 0.442E-01 0.104E-01 DAV: 2 -0.677471912748E+03 -0.12588E-03 -0.15636E-03 5024 0.703E-02 0.515E-02 DAV: 3 -0.677471903106E+03 0.96423E-05 -0.32273E-05 3200 0.133E-02 33 F= -.68978142E+03 E0= -.68978142E+03 d E =-.366632E-02 curvature: -1.52 expect dE=-0.915E-02 dE for cont linesearch -0.240E-04 ZBRENT: increasing intervall opt : 0.4196 next Energy= -689.781367 (dE=-0.362E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677472188001E+03 -0.27525E-03 -0.23928E-01 4288 0.878E-01 0.195E-01 DAV: 2 -0.677472665849E+03 -0.47785E-03 -0.59148E-03 5024 0.137E-01 0.973E-02 DAV: 3 -0.677472623338E+03 0.42511E-04 -0.12204E-04 4032 0.248E-02 34 F= -.68978117E+03 E0= -.68978117E+03 d E =-.342351E-02 curvature: 3.10 expect dE= 0.349E-01 dE for cont linesearch 0.476E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3327 next Energy= -689.781441 (dE=-0.369E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677471882484E+03 0.78337E-03 -0.14222E-01 4288 0.678E-01 0.144E-01 DAV: 2 -0.677472189340E+03 -0.30686E-03 -0.38082E-03 4992 0.110E-01 0.688E-02 DAV: 3 -0.677472159149E+03 0.30191E-04 -0.72866E-05 3840 0.194E-02 35 F= -.68978144E+03 E0= -.68978144E+03 d E =-.368890E-02 curvature: -0.17 expect dE=-0.118E-02 dE for cont linesearch -0.195E-06 trial: gam= 0.24819 g(F)= 0.668E-02 g(S)= 0.338E-03 ort =-0.505E-03 (trialstep = 0.265E+00) search vector abs. value= 0.203E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677471902648E+03 0.28669E-03 -0.12254E-01 4288 0.660E-01 0.167E-01 DAV: 2 -0.677472143545E+03 -0.24090E-03 -0.32060E-03 5056 0.105E-01 0.770E-02 DAV: 3 -0.677472110201E+03 0.33343E-04 -0.95931E-05 3776 0.231E-02 36 F= -.68978290E+03 E0= -.68978290E+03 d E =-.145738E-02 trial-energy change: -0.001457 1 .order -0.001477 -0.001823 -0.001130 step: 0.6961(harm= 0.6961) dis= 0.00491 next Energy= -689.783837 (dE=-0.240E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677470042228E+03 0.21013E-02 -0.31870E-01 4224 0.106E+00 0.282E-01 DAV: 2 -0.677470615608E+03 -0.57338E-03 -0.78994E-03 5088 0.165E-01 0.136E-01 DAV: 3 -0.677470534898E+03 0.80711E-04 -0.28031E-04 5376 0.375E-02 37 F= -.68978378E+03 E0= -.68978378E+03 d E =-.233883E-02 curvature: -1.03 expect dE=-0.107E-01 dE for cont linesearch -0.181E-05 trial: gam= 1.50200 g(F)= 0.102E-01 g(S)= 0.159E-03 ort =-0.189E-03 (trialstep = 0.128E+00) search vector abs. value= 0.557E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677470397494E+03 0.21811E-03 -0.87946E-02 4288 0.547E-01 0.978E-02 DAV: 2 -0.677470520353E+03 -0.12286E-03 -0.19116E-03 5056 0.798E-02 0.440E-02 DAV: 3 -0.677470503362E+03 0.16991E-04 -0.48363E-05 3456 0.158E-02 38 F= -.68978498E+03 E0= -.68978498E+03 d E =-.120583E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001206 1 .order -0.001220 -0.001295 -0.001144 step: 0.5122(harm= 1.0943) dis= 0.00593 next Energy= -689.789312 (dE=-0.554E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677468180051E+03 0.23403E-02 -0.79593E-01 4224 0.165E+00 0.280E-01 DAV: 2 -0.677469396989E+03 -0.12169E-02 -0.17789E-02 5056 0.241E-01 0.129E-01 DAV: 3 -0.677469239927E+03 0.15706E-03 -0.42709E-04 5408 0.445E-02 0.710E-02 DAV: 4 -0.677469197447E+03 0.42479E-04 -0.20845E-04 4384 0.308E-02 39 F= -.68978738E+03 E0= -.68978738E+03 d E =-.360767E-02 curvature: -1.92 expect dE=-0.678E-02 dE for cont linesearch -0.384E-03 ZBRENT: increasing intervall opt : 1.2806 next Energy= -689.785651 (dE=-0.187E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677456764454E+03 0.12475E-01 -0.32026E+00 4224 0.331E+00 0.563E-01 DAV: 2 -0.677461763619E+03 -0.49992E-02 -0.72742E-02 5024 0.487E-01 0.258E-01 DAV: 3 -0.677461134519E+03 0.62910E-03 -0.17073E-03 5536 0.897E-02 0.141E-01 DAV: 4 -0.677460958417E+03 0.17610E-03 -0.87501E-04 5216 0.616E-02 0.460E-02 DAV: 5 -0.677460964138E+03 -0.57206E-05 -0.11764E-04 3968 0.267E-02 40 F= -.68978655E+03 E0= -.68978655E+03 d E =-.277093E-02 curvature: 8.66 expect dE= 0.155E+00 dE for cont linesearch 0.564E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7862 next Energy= -689.787842 (dE=-0.406E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677465428943E+03 -0.44705E-02 -0.13248E+00 4224 0.213E+00 0.354E-01 DAV: 2 -0.677467487410E+03 -0.20585E-02 -0.29819E-02 4960 0.313E-01 0.166E-01 DAV: 3 -0.677467217371E+03 0.27004E-03 -0.74506E-04 5568 0.587E-02 0.901E-02 DAV: 4 -0.677467134417E+03 0.82954E-04 -0.34718E-04 5024 0.393E-02 41 F= -.68978796E+03 E0= -.68978796E+03 d E =-.418549E-02 curvature: -0.70 expect dE=-0.372E-02 dE for cont linesearch -0.167E-04 ZBRENT: interpolating opt : 0.9073 next Energy= -689.788043 (dE=-0.427E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677465802228E+03 0.14151E-02 -0.79229E-02 4288 0.521E-01 0.836E-02 DAV: 2 -0.677465929216E+03 -0.12699E-03 -0.18175E-03 4896 0.768E-02 0.390E-02 DAV: 3 -0.677465910747E+03 0.18469E-04 -0.34012E-05 2816 0.134E-02 42 F= -.68978790E+03 E0= -.68978790E+03 d E =-.412782E-02 curvature: -3.40 expect dE=-0.245E-01 dE for cont linesearch -0.603E-04 trial: gam= 0.81173 g(F)= 0.703E-02 g(S)= 0.168E-03 ort =-0.994E-03 (trialstep = 0.284E+00) search vector abs. value= 0.423E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677463350834E+03 0.25784E-02 -0.28869E-01 4288 0.997E-01 0.243E-01 DAV: 2 -0.677463724456E+03 -0.37362E-03 -0.70638E-03 5184 0.152E-01 0.116E-01 DAV: 3 -0.677463628507E+03 0.95949E-04 -0.20114E-04 4288 0.326E-02 43 F= -.68978906E+03 E0= -.68978906E+03 d E =-.115431E-02 trial-energy change: -0.001154 1 .order -0.001248 -0.001815 -0.000680 step: 0.4540(harm= 0.4540) dis= 0.00456 next Energy= -689.789356 (dE=-0.145E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677461568542E+03 0.21559E-02 -0.10144E-01 4352 0.590E-01 0.151E-01 DAV: 2 -0.677461675599E+03 -0.10706E-03 -0.23593E-03 5248 0.889E-02 0.779E-02 DAV: 3 -0.677461640631E+03 0.34968E-04 -0.73552E-05 3456 0.200E-02 44 F= -.68978913E+03 E0= -.68978913E+03 d E =-.122465E-02 curvature: -1.50 expect dE=-0.618E-02 dE for cont linesearch -0.488E-05 trial: gam= 0.45909 g(F)= 0.409E-02 g(S)= 0.246E-04 ort =-0.371E-03 (trialstep = 0.318E+00) search vector abs. value= 0.127E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677460641125E+03 0.10345E-02 -0.89621E-02 4352 0.553E-01 0.156E-01 DAV: 2 -0.677460764496E+03 -0.12337E-03 -0.23207E-03 5056 0.883E-02 0.746E-02 DAV: 3 -0.677460737316E+03 0.27180E-04 -0.68656E-05 3648 0.193E-02 45 F= -.68979012E+03 E0= -.68979012E+03 d E =-.990931E-03 trial-energy change: -0.000991 1 .order -0.001036 -0.001255 -0.000817 step: 0.9107(harm= 0.9107) dis= 0.00518 next Energy= -689.790927 (dE=-0.180E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677457535881E+03 0.32286E-02 -0.31217E-01 4288 0.103E+00 0.286E-01 DAV: 2 -0.677457954987E+03 -0.41911E-03 -0.80783E-03 5056 0.165E-01 0.137E-01 DAV: 3 -0.677457856331E+03 0.98656E-04 -0.26524E-04 4896 0.367E-02 46 F= -.68979077E+03 E0= -.68979077E+03 d E =-.163667E-02 curvature: -1.46 expect dE=-0.940E-02 dE for cont linesearch -0.113E-05 trial: gam= 1.56116 g(F)= 0.634E-02 g(S)= 0.894E-04 ort =-0.990E-04 (trialstep = 0.150E+00) search vector abs. value= 0.370E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677457402478E+03 0.55251E-03 -0.63122E-02 4352 0.459E-01 0.105E-01 DAV: 2 -0.677457475364E+03 -0.72886E-04 -0.14283E-03 5056 0.695E-02 0.462E-02 DAV: 3 -0.677457456847E+03 0.18516E-04 -0.48015E-05 3200 0.159E-02 47 F= -.68979154E+03 E0= -.68979154E+03 d E =-.776914E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000777 1 .order -0.000823 -0.000938 -0.000708 step: 0.5981(harm= 0.6107) dis= 0.00594 next Energy= -689.792681 (dE=-0.191E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677454324401E+03 0.31510E-02 -0.57767E-01 4224 0.139E+00 0.306E-01 DAV: 2 -0.677455119750E+03 -0.79535E-03 -0.13499E-02 5088 0.209E-01 0.136E-01 DAV: 3 -0.677454945623E+03 0.17413E-03 -0.39213E-04 5408 0.437E-02 0.732E-02 DAV: 4 -0.677454899497E+03 0.46126E-04 -0.17973E-04 4448 0.304E-02 48 F= -.68979251E+03 E0= -.68979251E+03 d E =-.174330E-02 curvature: -1.80 expect dE=-0.618E-02 dE for cont linesearch -0.468E-05 trial: gam= 0.50870 g(F)= 0.329E-02 g(S)= 0.136E-03 ort =-0.310E-03 (trialstep = 0.239E+00) search vector abs. value= 0.127E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677455599007E+03 -0.65338E-03 -0.60835E-02 4416 0.461E-01 0.135E-01 DAV: 2 -0.677455720633E+03 -0.12163E-03 -0.15573E-03 5088 0.719E-02 0.604E-02 DAV: 3 -0.677455705362E+03 0.15272E-04 -0.40687E-05 3392 0.153E-02 49 F= -.68979315E+03 E0= -.68979315E+03 d E =-.642254E-03 trial-energy change: -0.000642 1 .order -0.000630 -0.000783 -0.000478 step: 0.6144(harm= 0.6144) dis= 0.00321 next Energy= -689.793514 (dE=-0.100E-02) reached required accuracy - stopping structural energy minimisation