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 : 4 types and 96 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 ----------------------------------------------------------------------------- | | | 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 !!! | | | | Your reciprocal lattice and k-lattice belong to different lattice | | classes: | | | | The reciprocal lattice is base-centered monoclinic, | | whereas your k-lattice is triclinic. | | | | Results are often still useful ... | | | ----------------------------------------------------------------------------- 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 0.227004038648E+04 0.22700E+04 -0.19096E+05 3136 0.165E+03 DAV: 2 -0.372012570392E+03 -0.26421E+04 -0.25595E+04 4064 0.331E+02 DAV: 3 -0.557693850640E+03 -0.18568E+03 -0.18468E+03 3808 0.925E+01 DAV: 4 -0.560113415154E+03 -0.24196E+01 -0.24111E+01 4032 0.114E+01 DAV: 5 -0.560155534650E+03 -0.42119E-01 -0.42091E-01 3808 0.146E+00 0.912E+01 DAV: 6 -0.506287074429E+03 0.53868E+02 -0.19046E+02 3808 0.300E+01 0.401E+01 DAV: 7 -0.506155485942E+03 0.13159E+00 -0.10902E+01 3776 0.704E+00 0.188E+01 DAV: 8 -0.505968706004E+03 0.18678E+00 -0.76146E-01 3840 0.237E+00 0.272E+00 DAV: 9 -0.505984340287E+03 -0.15634E-01 -0.65785E-02 3904 0.639E-01 0.931E-01 DAV: 10 -0.505997181368E+03 -0.12841E-01 -0.13929E-02 3616 0.346E-01 0.290E-01 DAV: 11 -0.505999251801E+03 -0.20704E-02 -0.27707E-03 3808 0.178E-01 0.772E-02 DAV: 12 -0.505999575307E+03 -0.32351E-03 -0.49211E-04 3616 0.646E-02 0.559E-02 DAV: 13 -0.505999667455E+03 -0.92148E-04 -0.93350E-05 3776 0.323E-02 0.332E-02 DAV: 14 -0.505999676497E+03 -0.90428E-05 -0.44358E-05 3392 0.316E-02 1 F= -.50599968E+03 E0= -.50599968E+03 d E =-.506000E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.411E-02 g(S)= 0.590E-03 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.470E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506000709274E+03 -0.10418E-02 -0.74121E-01 3584 0.211E+00 0.582E-01 DAV: 2 -0.506000947428E+03 -0.23815E-03 -0.17499E-02 4032 0.326E-01 0.324E-01 DAV: 3 -0.506000683376E+03 0.26405E-03 -0.14789E-03 3904 0.101E-01 0.119E-01 DAV: 4 -0.506000643210E+03 0.40166E-04 -0.27532E-04 3808 0.477E-02 0.303E-02 DAV: 5 -0.506000643034E+03 0.17578E-06 -0.27393E-05 3136 0.145E-02 2 F= -.50600064E+03 E0= -.50600064E+03 d E =-.966536E-03 trial-energy change: -0.000967 1 .order -0.000954 -0.004703 0.002795 step: 0.6273(harm= 0.6273) dis= 0.00126 next Energy= -506.001151 (dE=-0.147E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506001176221E+03 -0.53301E-03 -0.10276E-01 3584 0.785E-01 0.220E-01 DAV: 2 -0.506001192789E+03 -0.16568E-04 -0.24122E-03 4032 0.122E-01 0.122E-01 DAV: 3 -0.506001157420E+03 0.35369E-04 -0.22069E-04 3936 0.388E-02 0.444E-02 DAV: 4 -0.506001151776E+03 0.56439E-05 -0.41506E-05 3584 0.184E-02 3 F= -.50600115E+03 E0= -.50600115E+03 d E =-.147528E-02 curvature: -0.31 expect dE=-0.136E-02 dE for cont linesearch -0.572E-07 trial: gam= 0.91761 g(F)= 0.416E-02 g(S)= 0.180E-03 ort = 0.293E-04 (trialstep = 0.521E+00) search vector abs. value= 0.836E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506002990100E+03 -0.18327E-02 -0.28959E-01 3392 0.130E+00 0.214E-01 DAV: 2 -0.506003009405E+03 -0.19305E-04 -0.56137E-03 4032 0.177E-01 0.938E-02 DAV: 3 -0.506002918729E+03 0.90677E-04 -0.28621E-04 3808 0.425E-02 0.451E-02 DAV: 4 -0.506002900881E+03 0.17848E-04 -0.54913E-05 3840 0.211E-02 0.151E-02 DAV: 5 -0.506002899201E+03 0.16802E-05 -0.90171E-06 2240 0.867E-03 4 F= -.50600290E+03 E0= -.50600290E+03 d E =-.174743E-02 trial-energy change: -0.001747 1 .order -0.001723 -0.002276 -0.001170 step: 1.0718(harm= 1.0718) dis= 0.00320 next Energy= -506.003494 (dE=-0.234E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506003638228E+03 -0.73735E-03 -0.32444E-01 3328 0.137E+00 0.227E-01 DAV: 2 -0.506003668828E+03 -0.30600E-04 -0.62987E-03 4032 0.188E-01 0.984E-02 DAV: 3 -0.506003567021E+03 0.10181E-03 -0.31594E-04 3808 0.447E-02 0.467E-02 DAV: 4 -0.506003547090E+03 0.19931E-04 -0.60718E-05 3904 0.222E-02 0.157E-02 DAV: 5 -0.506003545242E+03 0.18478E-05 -0.97950E-06 2240 0.914E-03 5 F= -.50600355E+03 E0= -.50600355E+03 d E =-.239347E-02 curvature: -1.02 expect dE=-0.745E-02 dE for cont linesearch -0.627E-08 trial: gam= 1.70064 g(F)= 0.696E-02 g(S)= 0.312E-03 ort = 0.715E-05 (trialstep = 0.168E+00) search vector abs. value= 0.315E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506004591230E+03 -0.10441E-02 -0.11326E-01 3328 0.807E-01 0.124E-01 DAV: 2 -0.506004642562E+03 -0.51332E-04 -0.22860E-03 4032 0.113E-01 0.810E-02 DAV: 3 -0.506004607303E+03 0.35259E-04 -0.78138E-05 3968 0.245E-02 0.398E-02 DAV: 4 -0.506004596194E+03 0.11109E-04 -0.27303E-05 3392 0.146E-02 0.106E-02 DAV: 5 -0.506004595338E+03 0.85659E-06 -0.51321E-06 2240 0.700E-03 6 F= -.50600460E+03 E0= -.50600460E+03 d E =-.105010E-02 trial-energy change: -0.001050 1 .order -0.001039 -0.001220 -0.000858 step: 0.5651(harm= 0.5651) dis= 0.00377 next Energy= -506.005602 (dE=-0.206E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506005607806E+03 -0.10116E-02 -0.63635E-01 3200 0.191E+00 0.293E-01 DAV: 2 -0.506005887855E+03 -0.28005E-03 -0.12795E-02 4032 0.268E-01 0.190E-01 DAV: 3 -0.506005689281E+03 0.19857E-03 -0.44441E-04 3968 0.585E-02 0.929E-02 DAV: 4 -0.506005630959E+03 0.58322E-04 -0.15503E-04 3904 0.344E-02 0.274E-02 DAV: 5 -0.506005627784E+03 0.31746E-05 -0.27035E-05 3424 0.160E-02 7 F= -.50600563E+03 E0= -.50600563E+03 d E =-.208254E-02 curvature: -1.22 expect dE=-0.393E-02 dE for cont linesearch -0.766E-06 trial: gam= 0.45636 g(F)= 0.318E-02 g(S)= 0.423E-04 ort =-0.140E-03 (trialstep = 0.247E+00) search vector abs. value= 0.964E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506006239126E+03 -0.60817E-03 -0.74095E-02 3328 0.647E-01 0.109E-01 DAV: 2 -0.506006304723E+03 -0.65597E-04 -0.15554E-03 4032 0.925E-02 0.657E-02 DAV: 3 -0.506006282485E+03 0.22238E-04 -0.42859E-05 3968 0.190E-02 0.309E-02 DAV: 4 -0.506006275935E+03 0.65497E-05 -0.16411E-05 2592 0.119E-02 8 F= -.50600628E+03 E0= -.50600628E+03 d E =-.648151E-03 trial-energy change: -0.000648 1 .order -0.000637 -0.000780 -0.000495 step: 0.6764(harm= 0.6764) dis= 0.00255 next Energy= -506.006695 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506006616712E+03 -0.33423E-03 -0.22307E-01 3200 0.112E+00 0.186E-01 DAV: 2 -0.506006793869E+03 -0.17716E-03 -0.46247E-03 4032 0.160E-01 0.113E-01 DAV: 3 -0.506006723413E+03 0.70455E-04 -0.13531E-04 3968 0.337E-02 0.541E-02 DAV: 4 -0.506006702973E+03 0.20440E-04 -0.55178E-05 3840 0.218E-02 0.157E-02 DAV: 5 -0.506006701611E+03 0.13623E-05 -0.10404E-05 2240 0.103E-02 9 F= -.50600670E+03 E0= -.50600670E+03 d E =-.107383E-02 curvature: -1.03 expect dE=-0.418E-02 dE for cont linesearch -0.111E-05 trial: gam= 1.26431 g(F)= 0.378E-02 g(S)= 0.270E-03 ort =-0.102E-03 (trialstep = 0.167E+00) search vector abs. value= 0.192E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506007291866E+03 -0.58889E-03 -0.66809E-02 3392 0.612E-01 0.981E-02 DAV: 2 -0.506007331082E+03 -0.39216E-04 -0.12813E-03 4000 0.825E-02 0.364E-02 DAV: 3 -0.506007316308E+03 0.14773E-04 -0.43486E-05 3808 0.165E-02 0.177E-02 DAV: 4 -0.506007313286E+03 0.30222E-05 -0.86154E-06 2240 0.863E-03 10 F= -.50600731E+03 E0= -.50600731E+03 d E =-.611675E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000612 1 .order -0.000599 -0.000655 -0.000542 step: 0.6688(harm= 0.9717) dis= 0.00372 next Energy= -506.008605 (dE=-0.190E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506008318005E+03 -0.10017E-02 -0.59982E-01 3136 0.183E+00 0.294E-01 DAV: 2 -0.506008639408E+03 -0.32140E-03 -0.11384E-02 3968 0.247E-01 0.111E-01 DAV: 3 -0.506008499542E+03 0.13987E-03 -0.40718E-04 3872 0.506E-02 0.537E-02 DAV: 4 -0.506008473687E+03 0.25855E-04 -0.88365E-05 3872 0.260E-02 0.184E-02 DAV: 5 -0.506008472463E+03 0.12240E-05 -0.12155E-05 2336 0.975E-03 11 F= -.50600847E+03 E0= -.50600847E+03 d E =-.177085E-02 curvature: -2.04 expect dE=-0.488E-02 dE for cont linesearch -0.151E-03 ZBRENT: increasing intervall opt : 1.6719 next Energy= -506.007609 (dE=-0.907E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506007031163E+03 0.14425E-02 -0.24008E+00 3136 0.367E+00 0.585E-01 DAV: 2 -0.506008382377E+03 -0.13512E-02 -0.45609E-02 3968 0.494E-01 0.222E-01 DAV: 3 -0.506007813260E+03 0.56912E-03 -0.16274E-03 3872 0.101E-01 0.108E-01 DAV: 4 -0.506007710346E+03 0.10291E-03 -0.35103E-04 3904 0.517E-02 0.374E-02 DAV: 5 -0.506007708222E+03 0.21238E-05 -0.53340E-05 3808 0.194E-02 12 F= -.50600771E+03 E0= -.50600771E+03 d E =-.100661E-02 curvature: 11.68 expect dE= 0.159E+00 dE for cont linesearch 0.538E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9557 next Energy= -506.008643 (dE=-0.194E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506008385936E+03 -0.67559E-03 -0.12216E+00 3136 0.262E+00 0.418E-01 DAV: 2 -0.506009016788E+03 -0.63085E-03 -0.23371E-02 3968 0.353E-01 0.157E-01 DAV: 3 -0.506008723434E+03 0.29335E-03 -0.80760E-04 3872 0.718E-02 0.771E-02 DAV: 4 -0.506008668675E+03 0.54760E-04 -0.19033E-04 3872 0.382E-02 0.249E-02 DAV: 5 -0.506008669930E+03 -0.12559E-05 -0.26696E-05 3104 0.140E-02 13 F= -.50600867E+03 E0= -.50600867E+03 d E =-.196832E-02 curvature: -0.37 expect dE=-0.142E-02 dE for cont linesearch -0.457E-06 trial: gam= 0.88327 g(F)= 0.345E-02 g(S)= 0.386E-03 ort = 0.154E-03 (trialstep = 0.325E+00) search vector abs. value= 0.191E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506009550555E+03 -0.88188E-03 -0.22424E-01 3136 0.112E+00 0.185E-01 DAV: 2 -0.506009626430E+03 -0.75875E-04 -0.45259E-03 4032 0.157E-01 0.909E-02 DAV: 3 -0.506009561641E+03 0.64789E-04 -0.24974E-04 3808 0.410E-02 0.444E-02 DAV: 4 -0.506009549349E+03 0.12292E-04 -0.46594E-05 3840 0.196E-02 0.158E-02 DAV: 5 -0.506009548363E+03 0.98638E-06 -0.83423E-06 2240 0.781E-03 14 F= -.50600955E+03 E0= -.50600955E+03 d E =-.878432E-03 trial-energy change: -0.000878 1 .order -0.000868 -0.001290 -0.000446 step: 0.4967(harm= 0.4967) dis= 0.00312 next Energy= -506.009656 (dE=-0.986E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506009678773E+03 -0.12942E-03 -0.62917E-02 3200 0.592E-01 0.964E-02 DAV: 2 -0.506009703572E+03 -0.24798E-04 -0.12808E-03 4032 0.834E-02 0.471E-02 DAV: 3 -0.506009686136E+03 0.17435E-04 -0.66961E-05 3840 0.212E-02 0.232E-02 DAV: 4 -0.506009682426E+03 0.37101E-05 -0.11055E-05 2240 0.101E-02 15 F= -.50600968E+03 E0= -.50600968E+03 d E =-.101250E-02 curvature: -1.19 expect dE=-0.300E-02 dE for cont linesearch -0.411E-06 trial: gam= 0.66983 g(F)= 0.235E-02 g(S)= 0.165E-03 ort = 0.810E-04 (trialstep = 0.359E+00) search vector abs. value= 0.112E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506010477425E+03 -0.79129E-03 -0.14923E-01 3200 0.906E-01 0.137E-01 DAV: 2 -0.506010546804E+03 -0.69379E-04 -0.28658E-03 3872 0.125E-01 0.552E-02 DAV: 3 -0.506010513137E+03 0.33667E-04 -0.96316E-05 3904 0.260E-02 0.290E-02 DAV: 4 -0.506010503362E+03 0.97749E-05 -0.24686E-05 3072 0.148E-02 16 F= -.50601050E+03 E0= -.50601050E+03 d E =-.820936E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000821 1 .order -0.000808 -0.000922 -0.000693 step: 1.4370(harm= 1.4466) dis= 0.00805 next Energy= -506.011539 (dE=-0.186E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506011393304E+03 -0.88017E-03 -0.13440E+00 3136 0.272E+00 0.411E-01 DAV: 2 -0.506012027929E+03 -0.63463E-03 -0.25703E-02 3872 0.373E-01 0.167E-01 DAV: 3 -0.506011717859E+03 0.31007E-03 -0.86184E-04 3904 0.777E-02 0.870E-02 DAV: 4 -0.506011635791E+03 0.82069E-04 -0.23693E-04 3872 0.444E-02 0.285E-02 DAV: 5 -0.506011631328E+03 0.44623E-05 -0.40102E-05 3648 0.194E-02 17 F= -.50601163E+03 E0= -.50601163E+03 d E =-.194890E-02 curvature: -3.15 expect dE=-0.136E-01 dE for cont linesearch -0.997E-06 trial: gam= 1.72000 g(F)= 0.427E-02 g(S)= 0.579E-04 ort = 0.595E-04 (trialstep = 0.171E+00) search vector abs. value= 0.376E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506012224309E+03 -0.58852E-03 -0.11322E-01 3200 0.785E-01 0.107E-01 DAV: 2 -0.506012318762E+03 -0.94454E-04 -0.22831E-03 3872 0.110E-01 0.513E-02 DAV: 3 -0.506012295701E+03 0.23061E-04 -0.55461E-05 3968 0.202E-02 0.267E-02 DAV: 4 -0.506012288933E+03 0.67674E-05 -0.20402E-05 2560 0.132E-02 18 F= -.50601229E+03 E0= -.50601229E+03 d E =-.657605E-03 trial-energy change: -0.000658 1 .order -0.000638 -0.000757 -0.000519 step: 0.5435(harm= 0.5435) dis= 0.00579 next Energy= -506.012835 (dE=-0.120E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506012616395E+03 -0.32069E-03 -0.53674E-01 3136 0.171E+00 0.227E-01 DAV: 2 -0.506013024562E+03 -0.40817E-03 -0.10653E-02 3872 0.239E-01 0.110E-01 DAV: 3 -0.506012912459E+03 0.11210E-03 -0.27704E-04 3968 0.447E-02 0.581E-02 DAV: 4 -0.506012880353E+03 0.32106E-04 -0.10416E-04 3840 0.288E-02 0.170E-02 DAV: 5 -0.506012879683E+03 0.66976E-06 -0.17262E-05 2752 0.121E-02 19 F= -.50601288E+03 E0= -.50601288E+03 d E =-.124836E-02 curvature: -2.31 expect dE=-0.648E-02 dE for cont linesearch -0.317E-07 trial: gam= 0.69428 g(F)= 0.276E-02 g(S)= 0.472E-04 ort =-0.227E-04 (trialstep = 0.245E+00) search vector abs. value= 0.209E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506013440875E+03 -0.56052E-03 -0.10911E-01 3136 0.773E-01 0.995E-02 DAV: 2 -0.506013547375E+03 -0.10650E-03 -0.20962E-03 3840 0.104E-01 0.492E-02 DAV: 3 -0.506013527217E+03 0.20158E-04 -0.38061E-05 3840 0.186E-02 0.252E-02 DAV: 4 -0.506013521511E+03 0.57068E-05 -0.17831E-05 2688 0.129E-02 20 F= -.50601352E+03 E0= -.50601352E+03 d E =-.641827E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000642 1 .order -0.000629 -0.000685 -0.000573 step: 0.9816(harm= 1.5045) dis= 0.00796 next Energy= -506.014979 (dE=-0.210E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506014109169E+03 -0.58195E-03 -0.98011E-01 3136 0.232E+00 0.294E-01 DAV: 2 -0.506015029255E+03 -0.92009E-03 -0.18590E-02 3840 0.309E-01 0.145E-01 DAV: 3 -0.506014842251E+03 0.18700E-03 -0.35241E-04 3840 0.562E-02 0.747E-02 DAV: 4 -0.506014795193E+03 0.47058E-04 -0.17176E-04 3872 0.382E-02 0.182E-02 DAV: 5 -0.506014796037E+03 -0.84353E-06 -0.30991E-05 3424 0.146E-02 21 F= -.50601480E+03 E0= -.50601480E+03 d E =-.191635E-02 curvature: -4.67 expect dE=-0.171E-01 dE for cont linesearch -0.232E-03 ZBRENT: increasing intervall opt : 2.4541 next Energy= -506.014363 (dE=-0.148E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506011598538E+03 0.31967E-02 -0.39195E+00 3136 0.463E+00 0.586E-01 DAV: 2 -0.506015309325E+03 -0.37108E-02 -0.74112E-02 3840 0.617E-01 0.291E-01 DAV: 3 -0.506014553680E+03 0.75565E-03 -0.14218E-03 3840 0.112E-01 0.149E-01 DAV: 4 -0.506014369746E+03 0.18393E-03 -0.67952E-04 3872 0.759E-02 0.365E-02 DAV: 5 -0.506014376342E+03 -0.65960E-05 -0.12461E-04 3872 0.293E-02 0.237E-02 DAV: 6 -0.506014373438E+03 0.29037E-05 -0.63887E-06 2240 0.759E-03 22 F= -.50601437E+03 E0= -.50601437E+03 d E =-.149375E-02 curvature: 8.69 expect dE= 0.178E+00 dE for cont linesearch 0.114E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.5428 next Energy= -506.015082 (dE=-0.220E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506014055179E+03 0.32116E-03 -0.14981E+00 3136 0.286E+00 0.365E-01 DAV: 2 -0.506015444410E+03 -0.13892E-02 -0.28708E-02 3840 0.383E-01 0.179E-01 DAV: 3 -0.506015155702E+03 0.28871E-03 -0.52076E-04 3840 0.689E-02 0.935E-02 DAV: 4 -0.506015087993E+03 0.67709E-04 -0.27929E-04 3872 0.477E-02 0.220E-02 DAV: 5 -0.506015094145E+03 -0.61515E-05 -0.47071E-05 3680 0.173E-02 23 F= -.50601509E+03 E0= -.50601509E+03 d E =-.221446E-02 curvature: -2.18 expect dE=-0.175E-01 dE for cont linesearch -0.311E-07 trial: gam= 2.79038 g(F)= 0.790E-02 g(S)= 0.118E-03 ort = 0.173E-04 (trialstep = 0.618E-01) search vector abs. value= 0.171E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506015504335E+03 -0.41634E-03 -0.61678E-02 3136 0.584E-01 0.776E-02 DAV: 2 -0.506015575836E+03 -0.71501E-04 -0.11826E-03 3872 0.786E-02 0.345E-02 DAV: 3 -0.506015562699E+03 0.13137E-04 -0.20676E-05 2944 0.140E-02 0.176E-02 DAV: 4 -0.506015559579E+03 0.31206E-05 -0.12836E-05 2272 0.104E-02 24 F= -.50601556E+03 E0= -.50601556E+03 d E =-.465434E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000465 1 .order -0.000458 -0.000498 -0.000417 step: 0.2471(harm= 0.3796) dis= 0.00551 next Energy= -506.016626 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506015999536E+03 -0.43684E-03 -0.55631E-01 3136 0.175E+00 0.238E-01 DAV: 2 -0.506016680757E+03 -0.68122E-03 -0.10885E-02 3840 0.238E-01 0.103E-01 DAV: 3 -0.506016579860E+03 0.10090E-03 -0.19357E-04 3904 0.414E-02 0.518E-02 DAV: 4 -0.506016559642E+03 0.20217E-04 -0.97556E-05 3904 0.272E-02 0.121E-02 DAV: 5 -0.506016560323E+03 -0.68083E-06 -0.13459E-05 2240 0.101E-02 25 F= -.50601656E+03 E0= -.50601656E+03 d E =-.146618E-02 curvature: -3.32 expect dE=-0.787E-02 dE for cont linesearch -0.250E-03 ZBRENT: increasing intervall opt : 0.6177 next Energy= -506.016715 (dE=-0.162E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506014502402E+03 0.20572E-02 -0.22241E+00 3136 0.351E+00 0.475E-01 DAV: 2 -0.506017234207E+03 -0.27318E-02 -0.43384E-02 3840 0.475E-01 0.205E-01 DAV: 3 -0.506016829259E+03 0.40495E-03 -0.77255E-04 3904 0.824E-02 0.103E-01 DAV: 4 -0.506016751713E+03 0.77546E-04 -0.38866E-04 3904 0.541E-02 0.242E-02 DAV: 5 -0.506016756926E+03 -0.52128E-05 -0.57742E-05 3648 0.199E-02 26 F= -.50601676E+03 E0= -.50601676E+03 d E =-.166278E-02 curvature: -2.05 expect dE=-0.105E-01 dE for cont linesearch -0.908E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4568 next Energy= -506.016978 (dE=-0.188E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506016563393E+03 0.18832E-03 -0.41814E-01 3136 0.152E+00 0.204E-01 DAV: 2 -0.506017056376E+03 -0.49298E-03 -0.81764E-03 3840 0.206E-01 0.888E-02 DAV: 3 -0.506016975181E+03 0.81195E-04 -0.14611E-04 3904 0.362E-02 0.452E-02 DAV: 4 -0.506016959988E+03 0.15193E-04 -0.78592E-05 3904 0.243E-02 0.103E-02 DAV: 5 -0.506016961840E+03 -0.18529E-05 -0.10535E-05 2240 0.874E-03 27 F= -.50601696E+03 E0= -.50601696E+03 d E =-.186770E-02 curvature: -5.00 expect dE=-0.113E-01 dE for cont linesearch -0.766E-06 trial: gam= 0.27029 g(F)= 0.226E-02 g(S)= 0.820E-05 ort = 0.162E-03 (trialstep = 0.141E+00) search vector abs. value= 0.148E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506017237262E+03 -0.27727E-03 -0.22337E-02 3136 0.352E-01 0.495E-02 DAV: 2 -0.506017267557E+03 -0.30295E-04 -0.41844E-04 3968 0.473E-02 0.273E-02 DAV: 3 -0.506017263007E+03 0.45504E-05 -0.89309E-06 2304 0.945E-03 28 F= -.50601726E+03 E0= -.50601726E+03 d E =-.301166E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000301 1 .order -0.000302 -0.000325 -0.000278 step: 0.5631(harm= 0.9762) dis= 0.00332 next Energy= -506.018089 (dE=-0.113E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506017655951E+03 -0.38839E-03 -0.20064E-01 3136 0.105E+00 0.149E-01 DAV: 2 -0.506017934627E+03 -0.27868E-03 -0.37561E-03 3968 0.142E-01 0.816E-02 DAV: 3 -0.506017898923E+03 0.35704E-04 -0.85121E-05 3840 0.279E-02 0.388E-02 DAV: 4 -0.506017894624E+03 0.42991E-05 -0.36483E-05 3808 0.163E-02 29 F= -.50601789E+03 E0= -.50601789E+03 d E =-.932783E-03 curvature: -2.37 expect dE=-0.431E-02 dE for cont linesearch -0.126E-03 ZBRENT: increasing intervall opt : 1.4078 next Energy= -506.017726 (dE=-0.764E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506016952208E+03 0.94671E-03 -0.80675E-01 3136 0.211E+00 0.295E-01 DAV: 2 -0.506018097685E+03 -0.11455E-02 -0.15286E-02 3936 0.285E-01 0.162E-01 DAV: 3 -0.506017955217E+03 0.14247E-03 -0.34319E-04 3840 0.557E-02 0.779E-02 DAV: 4 -0.506017937190E+03 0.18027E-04 -0.14619E-04 3936 0.327E-02 0.153E-02 DAV: 5 -0.506017938695E+03 -0.15048E-05 -0.19642E-05 2848 0.123E-02 30 F= -.50601794E+03 E0= -.50601794E+03 d E =-.976855E-03 curvature: 3.17 expect dE= 0.285E-01 dE for cont linesearch 0.188E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9740 next Energy= -506.018077 (dE=-0.112E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506017874880E+03 0.62310E-04 -0.21223E-01 3136 0.108E+00 0.151E-01 DAV: 2 -0.506018165944E+03 -0.29106E-03 -0.39942E-03 3936 0.146E-01 0.839E-02 DAV: 3 -0.506018125226E+03 0.40717E-04 -0.92376E-05 3872 0.289E-02 0.402E-02 DAV: 4 -0.506018119293E+03 0.59332E-05 -0.40328E-05 3808 0.172E-02 31 F= -.50601812E+03 E0= -.50601812E+03 d E =-.115745E-02 curvature: -3.08 expect dE=-0.124E-01 dE for cont linesearch -0.759E-05 trial: gam= 1.75677 g(F)= 0.375E-02 g(S)= 0.286E-03 ort = 0.191E-03 (trialstep = 0.903E-01) search vector abs. value= 0.505E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506018438729E+03 -0.31350E-03 -0.31524E-02 3136 0.414E-01 0.456E-02 DAV: 2 -0.506018483542E+03 -0.44813E-04 -0.55997E-04 4000 0.544E-02 0.245E-02 DAV: 3 -0.506018477551E+03 0.59911E-05 -0.94964E-06 2336 0.958E-03 32 F= -.50601848E+03 E0= -.50601848E+03 d E =-.358258E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000358 1 .order -0.000369 -0.000395 -0.000344 step: 0.3613(harm= 0.6904) dis= 0.00363 next Energy= -506.019630 (dE=-0.151E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506018959541E+03 -0.47600E-03 -0.28350E-01 3136 0.124E+00 0.142E-01 DAV: 2 -0.506019356073E+03 -0.39653E-03 -0.49808E-03 4000 0.163E-01 0.737E-02 DAV: 3 -0.506019309890E+03 0.46183E-04 -0.98322E-05 3872 0.290E-02 0.399E-02 DAV: 4 -0.506019299519E+03 0.10371E-04 -0.56412E-05 3872 0.208E-02 0.864E-03 DAV: 5 -0.506019300087E+03 -0.56840E-06 -0.70202E-06 2240 0.814E-03 33 F= -.50601930E+03 E0= -.50601930E+03 d E =-.118079E-02 curvature: -2.79 expect dE=-0.433E-02 dE for cont linesearch -0.294E-03 ZBRENT: increasing intervall opt : 0.9032 next Energy= -506.019741 (dE=-0.162E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506018425239E+03 0.87428E-03 -0.11408E+00 3136 0.249E+00 0.281E-01 DAV: 2 -0.506020066734E+03 -0.16415E-02 -0.20385E-02 4000 0.328E-01 0.146E-01 DAV: 3 -0.506019880631E+03 0.18610E-03 -0.37323E-04 3872 0.565E-02 0.799E-02 DAV: 4 -0.506019837526E+03 0.43105E-04 -0.23238E-04 3872 0.419E-02 0.167E-02 DAV: 5 -0.506019840243E+03 -0.27170E-05 -0.31742E-05 3296 0.164E-02 34 F= -.50601984E+03 E0= -.50601984E+03 d E =-.172095E-02 curvature: -4.18 expect dE=-0.109E-01 dE for cont linesearch -0.144E-04 trial: gam= 0.81219 g(F)= 0.254E-02 g(S)= 0.769E-04 ort =-0.417E-03 (trialstep = 0.253E+00) search vector abs. value= 0.353E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506019961853E+03 -0.12433E-03 -0.20070E-01 3136 0.105E+00 0.143E-01 DAV: 2 -0.506020285060E+03 -0.32321E-03 -0.37951E-03 4000 0.141E-01 0.779E-02 DAV: 3 -0.506020248808E+03 0.36252E-04 -0.74150E-05 3968 0.254E-02 0.371E-02 DAV: 4 -0.506020243309E+03 0.54985E-05 -0.40500E-05 3840 0.170E-02 35 F= -.50602024E+03 E0= -.50602024E+03 d E =-.403066E-03 trial-energy change: -0.000403 1 .order -0.000368 -0.000576 -0.000160 step: 0.3504(harm= 0.3504) dis= 0.00289 next Energy= -506.020239 (dE=-0.399E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506020255114E+03 -0.63063E-05 -0.29962E-02 3264 0.404E-01 0.565E-02 DAV: 2 -0.506020303796E+03 -0.48682E-04 -0.56587E-04 4000 0.548E-02 0.303E-02 DAV: 3 -0.506020298591E+03 0.52052E-05 -0.10785E-05 2304 0.101E-02 36 F= -.50602030E+03 E0= -.50602030E+03 d E =-.458348E-03 curvature: -2.71 expect dE=-0.271E-02 dE for cont linesearch -0.989E-05 ZBRENT: increasing intervall opt : 0.5453 next Energy= -506.020315 (dE=-0.475E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506020090619E+03 0.21318E-03 -0.11815E-01 3136 0.803E-01 0.111E-01 DAV: 2 -0.506020270905E+03 -0.18029E-03 -0.21615E-03 4000 0.107E-01 0.607E-02 DAV: 3 -0.506020249023E+03 0.21882E-04 -0.47775E-05 3904 0.204E-02 0.284E-02 DAV: 4 -0.506020245341E+03 0.36820E-05 -0.22687E-05 3232 0.133E-02 37 F= -.50602025E+03 E0= -.50602025E+03 d E =-.405098E-03 curvature: -4.48 expect dE=-0.889E-02 dE for cont linesearch -0.118E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4032 next Energy= -506.020308 (dE=-0.468E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506020222818E+03 0.26205E-04 -0.63089E-02 3200 0.587E-01 0.788E-02 DAV: 2 -0.506020317784E+03 -0.94966E-04 -0.11724E-03 4000 0.789E-02 0.438E-02 DAV: 3 -0.506020305109E+03 0.12675E-04 -0.23692E-05 3072 0.147E-02 0.212E-02 DAV: 4 -0.506020303723E+03 0.13866E-05 -0.14464E-05 2400 0.103E-02 38 F= -.50602030E+03 E0= -.50602030E+03 d E =-.463480E-03 curvature: -0.36 expect dE=-0.406E-03 dE for cont linesearch -0.106E-06 trial: gam= 0.25210 g(F)= 0.110E-02 g(S)= 0.374E-04 ort = 0.102E-03 (trialstep = 0.283E+00) search vector abs. value= 0.342E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506020545885E+03 -0.24078E-03 -0.27050E-02 3200 0.391E-01 0.489E-02 DAV: 2 -0.506020589214E+03 -0.43329E-04 -0.50084E-04 3968 0.517E-02 0.259E-02 DAV: 3 -0.506020583860E+03 0.53535E-05 -0.10514E-05 2368 0.103E-02 39 F= -.50602058E+03 E0= -.50602058E+03 d E =-.280137E-03 trial-energy change: -0.000280 1 .order -0.000283 -0.000328 -0.000239 step: 1.0419(harm= 1.0419) dis= 0.00221 next Energy= -506.020907 (dE=-0.603E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506020648355E+03 -0.59141E-04 -0.19401E-01 3136 0.105E+00 0.134E-01 DAV: 2 -0.506020954989E+03 -0.30663E-03 -0.35544E-03 3968 0.138E-01 0.708E-02 DAV: 3 -0.506020921672E+03 0.33317E-04 -0.82145E-05 3968 0.276E-02 0.388E-02 DAV: 4 -0.506020914890E+03 0.67814E-05 -0.39052E-05 3840 0.171E-02 40 F= -.50602091E+03 E0= -.50602091E+03 d E =-.611167E-03 curvature: -1.54 expect dE=-0.300E-02 dE for cont linesearch -0.254E-06 trial: gam= 1.74545 g(F)= 0.193E-02 g(S)= 0.175E-04 ort =-0.238E-04 (trialstep = 0.121E+00) search vector abs. value= 0.123E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506021110876E+03 -0.18920E-03 -0.18200E-02 3264 0.318E-01 0.379E-02 DAV: 2 -0.506021139084E+03 -0.28209E-04 -0.34584E-04 3904 0.433E-02 0.187E-02 DAV: 3 -0.506021136166E+03 0.29182E-05 -0.62478E-06 2240 0.724E-03 41 F= -.50602114E+03 E0= -.50602114E+03 d E =-.221276E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000221 1 .order -0.000216 -0.000231 -0.000202 step: 0.4842(harm= 0.9582) dis= 0.00179 next Energy= -506.021829 (dE=-0.914E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506021305632E+03 -0.16655E-03 -0.16246E-01 3136 0.953E-01 0.113E-01 DAV: 2 -0.506021549041E+03 -0.24341E-03 -0.30248E-03 3936 0.128E-01 0.578E-02 DAV: 3 -0.506021522675E+03 0.26367E-04 -0.60648E-05 4000 0.217E-02 0.319E-02 DAV: 4 -0.506021514335E+03 0.83395E-05 -0.32861E-05 3584 0.156E-02 42 F= -.50602151E+03 E0= -.50602151E+03 d E =-.599445E-03 curvature: -2.10 expect dE=-0.134E-02 dE for cont linesearch -0.250E-04 ZBRENT: extrapolating opt : 0.5924 next Energy= -506.021535 (dE=-0.620E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506021527576E+03 -0.49011E-05 -0.14495E-02 3264 0.284E-01 0.351E-02 DAV: 2 -0.506021549824E+03 -0.22249E-04 -0.27413E-04 3936 0.386E-02 0.178E-02 DAV: 3 -0.506021547482E+03 0.23422E-05 -0.51347E-06 2208 0.658E-03 43 F= -.50602155E+03 E0= -.50602155E+03 d E =-.632592E-03 curvature: -1.74 expect dE=-0.157E-02 dE for cont linesearch -0.408E-05 trial: gam= 0.45832 g(F)= 0.854E-03 g(S)= 0.502E-04 ort = 0.170E-03 (trialstep = 0.215E+00) search vector abs. value= 0.364E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506021678945E+03 -0.12912E-03 -0.22737E-02 3200 0.359E-01 0.560E-02 DAV: 2 -0.506021712824E+03 -0.33879E-04 -0.47190E-04 4000 0.511E-02 0.261E-02 DAV: 3 -0.506021706877E+03 0.59467E-05 -0.12439E-05 2464 0.103E-02 44 F= -.50602171E+03 E0= -.50602171E+03 d E =-.159395E-03 trial-energy change: -0.000159 1 .order -0.000165 -0.000212 -0.000118 step: 0.4845(harm= 0.4845) dis= 0.00103 next Energy= -506.021785 (dE=-0.238E-03) reached required accuracy - stopping structural energy minimisation