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 0.252990448615E+04 0.25299E+04 -0.20356E+05 3136 0.175E+03 DAV: 2 -0.336855476589E+03 -0.28668E+04 -0.27861E+04 4032 0.359E+02 DAV: 3 -0.526121894672E+03 -0.18927E+03 -0.18840E+03 3808 0.965E+01 DAV: 4 -0.528269850717E+03 -0.21480E+01 -0.21418E+01 4032 0.111E+01 DAV: 5 -0.528301219883E+03 -0.31369E-01 -0.31357E-01 3776 0.130E+00 0.103E+02 DAV: 6 -0.444575824000E+03 0.83725E+02 -0.25311E+02 3584 0.354E+01 0.439E+01 DAV: 7 -0.441945181133E+03 0.26306E+01 -0.17101E+01 3680 0.892E+00 0.234E+01 DAV: 8 -0.441538420241E+03 0.40676E+00 -0.13496E+00 3936 0.329E+00 0.207E+00 DAV: 9 -0.441553685287E+03 -0.15265E-01 -0.16680E-01 3616 0.104E+00 0.926E-01 DAV: 10 -0.441571812963E+03 -0.18128E-01 -0.21730E-02 3584 0.389E-01 0.361E-01 DAV: 11 -0.441576919827E+03 -0.51069E-02 -0.67339E-03 3776 0.265E-01 0.101E-01 DAV: 12 -0.441577422516E+03 -0.50269E-03 -0.96323E-04 3648 0.897E-02 0.876E-02 DAV: 13 -0.441577494040E+03 -0.71524E-04 -0.24280E-04 3232 0.545E-02 1 F= -.44157749E+03 E0= -.44157749E+03 d E =-.441577E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.127E+04 g(S)= 0.931E+02 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.136E+04 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 0.189930012128E+03 0.63151E+03 -0.50576E+04 4480 0.379E+02 0.101E+02 DAV: 2 -0.345017167371E+03 -0.53495E+03 -0.58812E+03 4256 0.141E+02 0.110E+02 DAV: 3 -0.174244551110E+03 0.17077E+03 -0.33504E+02 4064 0.429E+01 0.552E+01 DAV: 4 -0.156463496255E+03 0.17781E+02 -0.66164E+01 3808 0.203E+01 0.575E+01 DAV: 5 -0.157739343971E+03 -0.12758E+01 -0.38995E+01 4032 0.163E+01 0.593E+01 DAV: 6 -0.154125990643E+03 0.36134E+01 -0.20213E+01 4256 0.149E+01 0.308E+01 DAV: 7 -0.145770686342E+03 0.83553E+01 -0.21725E+01 3968 0.132E+01 0.259E+01 DAV: 8 -0.144288981780E+03 0.14817E+01 -0.93765E+00 3936 0.657E+00 0.186E+01 DAV: 9 -0.142906083084E+03 0.13829E+01 -0.19334E+00 4064 0.336E+00 0.128E+01 DAV: 10 -0.142760273122E+03 0.14581E+00 -0.38383E-01 3552 0.145E+00 0.114E+01 DAV: 11 -0.143095833565E+03 -0.33556E+00 -0.21766E+00 3552 0.254E+00 0.149E+01 DAV: 12 -0.142624043438E+03 0.47179E+00 -0.16379E+00 4064 0.256E+00 0.670E+00 DAV: 13 -0.142541202210E+03 0.82841E-01 -0.21353E-01 3616 0.104E+00 0.485E+00 DAV: 14 -0.142525994306E+03 0.15208E-01 -0.77914E-02 3584 0.650E-01 0.308E+00 DAV: 15 -0.142543583399E+03 -0.17589E-01 -0.21607E-02 4000 0.321E-01 0.351E+00 DAV: 16 -0.142514128584E+03 0.29455E-01 -0.41781E-02 3872 0.343E-01 0.175E+00 DAV: 17 -0.142516600191E+03 -0.24716E-02 -0.59168E-03 3584 0.180E-01 0.108E+00 DAV: 18 -0.142517309793E+03 -0.70960E-03 -0.14834E-03 3584 0.968E-02 0.969E-01 DAV: 19 -0.142513834677E+03 0.34751E-02 -0.91904E-03 3648 0.142E-01 0.355E-01 DAV: 20 -0.142514016751E+03 -0.18207E-03 -0.11727E-03 3584 0.842E-02 0.192E-01 DAV: 21 -0.142513911411E+03 0.10534E-03 -0.19297E-04 2432 0.273E-02 0.134E-01 DAV: 22 -0.142513838280E+03 0.73131E-04 -0.12943E-04 2240 0.292E-02 2 F= -.14251384E+03 E0= -.14247057E+03 d E =0.299064E+03 trial-energy change: 299.063656 1 .order -439.507644-1364.794061 485.778772 step: 0.7375(harm= 0.7375) dis= 0.87942 next Energy= -944.844049 (dE=-0.503E+03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.228108134319E+03 -0.85594E+02 -0.94355E+03 3136 0.210E+02 0.674E+01 DAV: 2 -0.322969048679E+03 -0.94861E+02 -0.91382E+02 3680 0.630E+01 0.530E+01 DAV: 3 -0.255613288428E+03 0.67356E+02 -0.86201E+01 3520 0.317E+01 0.380E+01 DAV: 4 -0.249833326167E+03 0.57800E+01 -0.29285E+01 3488 0.149E+01 0.218E+01 DAV: 5 -0.253488597042E+03 -0.36553E+01 -0.12282E+01 3904 0.881E+00 0.268E+01 DAV: 6 -0.247499070837E+03 0.59895E+01 -0.75782E+00 3840 0.641E+00 0.151E+01 DAV: 7 -0.249278302232E+03 -0.17792E+01 -0.77559E+00 4064 0.653E+00 0.265E+01 DAV: 8 -0.246200340776E+03 0.30780E+01 -0.24802E+00 4032 0.398E+00 0.138E+01 DAV: 9 -0.246931698223E+03 -0.73136E+00 -0.38693E+00 4064 0.385E+00 0.196E+01 DAV: 10 -0.245610514992E+03 0.13212E+01 -0.68155E-01 3776 0.183E+00 0.102E+01 DAV: 11 -0.245742171965E+03 -0.13166E+00 -0.17189E-01 3424 0.891E-01 0.123E+01 DAV: 12 -0.245475650561E+03 0.26652E+00 -0.95402E-01 4032 0.967E-01 0.564E+00 DAV: 13 -0.245404985066E+03 0.70665E-01 -0.35848E-01 3744 0.799E-01 0.226E+00 DAV: 14 -0.245403418616E+03 0.15664E-02 -0.12033E-01 3616 0.415E-01 0.316E+00 DAV: 15 -0.245380804874E+03 0.22614E-01 -0.87125E-02 3360 0.252E-01 0.114E+00 DAV: 16 -0.245382170502E+03 -0.13656E-02 -0.34883E-03 3168 0.154E-01 0.882E-01 DAV: 17 -0.245382028855E+03 0.14165E-03 -0.49201E-03 3456 0.138E-01 0.467E-01 DAV: 18 -0.245382192054E+03 -0.16320E-03 -0.38348E-03 3456 0.740E-02 0.711E-01 DAV: 19 -0.245380888307E+03 0.13037E-02 -0.26397E-03 2464 0.596E-02 0.104E-01 DAV: 20 -0.245380924660E+03 -0.36353E-04 -0.20267E-04 2048 0.293E-02 3 F= -.24538092E+03 E0= -.24532618E+03 d E =0.196197E+03 curvature: -0.37 expect dE=-0.375E+03 dE for cont linesearch -0.325E+02 ZBRENT: interpolating opt : 0.5881 next Energy= -271.297544 (dE= 0.170E+03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.297842440801E+03 -0.52462E+02 -0.31480E+03 3136 0.121E+02 0.440E+01 DAV: 2 -0.325003889052E+03 -0.27161E+02 -0.21983E+02 3264 0.316E+01 0.468E+01 DAV: 3 -0.300671152586E+03 0.24333E+02 -0.20745E+01 3936 0.170E+01 0.168E+01 DAV: 4 -0.312093099355E+03 -0.11422E+02 -0.40074E+01 3424 0.143E+01 0.325E+01 DAV: 5 -0.298967427220E+03 0.13126E+02 -0.57790E+00 3968 0.883E+00 0.230E+01 DAV: 6 -0.299177214813E+03 -0.20979E+00 -0.39667E+00 3360 0.392E+00 0.166E+01 DAV: 7 -0.298023358876E+03 0.11539E+01 -0.11091E+00 3648 0.234E+00 0.696E+00 DAV: 8 -0.297996242268E+03 0.27117E-01 -0.54515E-01 3808 0.133E+00 0.522E+00 DAV: 9 -0.298102592243E+03 -0.10635E+00 -0.11087E+00 4032 0.138E+00 0.716E+00 DAV: 10 -0.298121861860E+03 -0.19270E-01 -0.14762E+00 3424 0.124E+00 0.835E+00 DAV: 11 -0.297933733698E+03 0.18813E+00 -0.23090E-01 3392 0.596E-01 0.469E+00 DAV: 12 -0.297910383005E+03 0.23351E-01 -0.56463E-02 3744 0.373E-01 0.208E+00 DAV: 13 -0.297920525725E+03 -0.10143E-01 -0.21737E-02 3392 0.229E-01 0.204E+00 DAV: 14 -0.297911141146E+03 0.93846E-02 -0.21493E-02 3744 0.152E-01 0.917E-01 DAV: 15 -0.297912163778E+03 -0.10226E-02 -0.10479E-02 3744 0.126E-01 0.120E+00 DAV: 16 -0.297909812964E+03 0.23508E-02 -0.34097E-03 3360 0.788E-02 0.433E-01 DAV: 17 -0.297909843867E+03 -0.30903E-04 -0.54388E-04 2656 0.436E-02 4 F= -.29790984E+03 E0= -.29786213E+03 d E =0.143668E+03 curvature: -0.29 expect dE=-0.123E+03 dE for cont linesearch -0.293E+02 ZBRENT: bisectioning opt : 0.2940 next Energy= -412.703395 (dE= 0.289E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.371389600888E+03 -0.73480E+02 -0.11546E+04 3136 0.228E+02 0.505E+01 DAV: 2 -0.437617013799E+03 -0.66227E+02 -0.94870E+02 3136 0.634E+01 0.381E+01 DAV: 3 -0.422722310942E+03 0.14895E+02 -0.36158E+01 3712 0.189E+01 0.219E+01 DAV: 4 -0.421017988840E+03 0.17043E+01 -0.19203E+01 3360 0.977E+00 0.843E+00 DAV: 5 -0.420864508577E+03 0.15348E+00 -0.10033E+00 3808 0.369E+00 0.230E+00 DAV: 6 -0.420840676215E+03 0.23832E-01 -0.29553E-01 3808 0.150E+00 0.139E+00 DAV: 7 -0.420827412747E+03 0.13263E-01 -0.36938E-02 3808 0.607E-01 0.733E-01 DAV: 8 -0.420826229390E+03 0.11834E-02 -0.18237E-02 3584 0.311E-01 0.302E-01 DAV: 9 -0.420825647394E+03 0.58200E-03 -0.33887E-03 3584 0.153E-01 0.145E-01 DAV: 10 -0.420825679058E+03 -0.31664E-04 -0.25947E-04 3648 0.457E-02 5 F= -.42082568E+03 E0= -.42082568E+03 d E =0.207518E+02 curvature: -1.15 expect dE=-0.245E+03 dE for cont linesearch -0.173E+03 ZBRENT: bisectioning opt : 0.1470 next Energy= -490.589869 (dE=-0.490E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.474654330157E+03 -0.53829E+02 -0.33087E+03 3136 0.129E+02 0.196E+01 DAV: 2 -0.482967295494E+03 -0.83130E+01 -0.12480E+02 3776 0.242E+01 0.975E+00 DAV: 3 -0.482065994834E+03 0.90130E+00 -0.26874E+00 3904 0.410E+00 0.547E+00 DAV: 4 -0.481651825890E+03 0.41417E+00 -0.16395E+00 3616 0.317E+00 0.137E+00 DAV: 5 -0.481634260290E+03 0.17566E-01 -0.23929E-01 4032 0.143E+00 0.574E-01 DAV: 6 -0.481636065717E+03 -0.18054E-02 -0.31504E-02 4032 0.443E-01 0.516E-01 DAV: 7 -0.481635550570E+03 0.51515E-03 -0.25366E-03 4032 0.151E-01 0.300E-01 DAV: 8 -0.481635647130E+03 -0.96559E-04 -0.21047E-03 4032 0.145E-01 0.687E-02 DAV: 9 -0.481635574852E+03 0.72278E-04 -0.53918E-04 3392 0.615E-02 6 F= -.48163557E+03 E0= -.48163557E+03 d E =-.400581E+02 curvature: -0.46 expect dE=-0.494E+02 dE for cont linesearch -0.396E+02 ZBRENT: bisectioning opt : 0.0735 next Energy= -504.679871 (dE=-0.631E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498216097008E+03 -0.16580E+02 -0.89648E+02 3136 0.691E+01 0.938E+00 DAV: 2 -0.500138599727E+03 -0.19225E+01 -0.26017E+01 3968 0.114E+01 0.507E+00 DAV: 3 -0.499836575193E+03 0.30202E+00 -0.54536E-01 3968 0.191E+00 0.261E+00 DAV: 4 -0.499747802283E+03 0.88773E-01 -0.30925E-01 3808 0.148E+00 0.580E-01 DAV: 5 -0.499749089933E+03 -0.12877E-02 -0.51124E-02 4032 0.564E-01 0.342E-01 DAV: 6 -0.499748687020E+03 0.40291E-03 -0.41843E-03 3744 0.158E-01 0.265E-01 DAV: 7 -0.499748422385E+03 0.26463E-03 -0.86209E-04 4032 0.897E-02 0.117E-01 DAV: 8 -0.499748429475E+03 -0.70906E-05 -0.49374E-04 3968 0.886E-02 7 F= -.49974843E+03 E0= -.49974843E+03 d E =-.581709E+02 curvature: -0.27 expect dE=-0.683E+01 dE for cont linesearch -0.296E+01 ZBRENT: interpolating opt : 0.0395 next Energy= -502.187358 (dE=-0.606E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.500660553498E+03 -0.91213E+00 -0.20070E+02 3520 0.334E+01 0.454E+00 DAV: 2 -0.501067730432E+03 -0.40718E+00 -0.56814E+00 4000 0.517E+00 0.263E+00 DAV: 3 -0.500979303230E+03 0.88427E-01 -0.13776E-01 3936 0.984E-01 0.128E+00 DAV: 4 -0.500957779232E+03 0.21524E-01 -0.73077E-02 3808 0.698E-01 0.332E-01 DAV: 5 -0.500958115146E+03 -0.33591E-03 -0.11757E-02 4032 0.258E-01 0.165E-01 DAV: 6 -0.500957909868E+03 0.20528E-03 -0.73800E-04 3648 0.650E-02 0.124E-01 DAV: 7 -0.500957834412E+03 0.75457E-04 -0.25232E-04 3680 0.467E-02 8 F= -.50095783E+03 E0= -.50095783E+03 d E =-.593803E+02 curvature: -0.22 expect dE=-0.432E+01 dE for cont linesearch -0.653E+00 ZBRENT: interpolating opt : 0.0511 next Energy= -501.325639 (dE=-0.597E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.501233813946E+03 -0.27590E+00 -0.23557E+01 3584 0.112E+01 0.178E+00 DAV: 2 -0.501278517000E+03 -0.44703E-01 -0.65109E-01 4000 0.175E+00 0.838E-01 DAV: 3 -0.501268258501E+03 0.10258E-01 -0.15919E-02 3936 0.336E-01 0.394E-01 DAV: 4 -0.501266121140E+03 0.21374E-02 -0.86487E-03 3840 0.241E-01 0.934E-02 DAV: 5 -0.501266189036E+03 -0.67897E-04 -0.12779E-03 4032 0.824E-02 0.584E-02 DAV: 6 -0.501266163481E+03 0.25555E-04 -0.45806E-05 2240 0.185E-02 9 F= -.50126616E+03 E0= -.50126616E+03 d E =-.596887E+02 curvature: -0.13 expect dE=-0.193E+01 dE for cont linesearch -0.660E-02 ZBRENT: interpolating opt : 0.0497 next Energy= -501.271982 (dE=-0.597E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.501271973421E+03 -0.57844E-02 -0.32565E-01 3520 0.132E+00 0.204E-01 DAV: 2 -0.501272597298E+03 -0.62388E-03 -0.88094E-03 4032 0.203E-01 0.996E-02 DAV: 3 -0.501272455499E+03 0.14180E-03 -0.21110E-04 2912 0.393E-02 0.463E-02 DAV: 4 -0.501272426030E+03 0.29469E-04 -0.12494E-04 2240 0.290E-02 10 F= -.50127243E+03 E0= -.50127243E+03 d E =-.596949E+02 curvature: -0.11 expect dE=-0.171E+01 dE for cont linesearch -0.186E-04 trial: gam= 0.01170 g(F)= 0.142E+02 g(S)= 0.129E+01 ort =-0.480E+00 (trialstep = 0.810E+00) search vector abs. value= 0.157E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498050455384E+03 0.32220E+01 -0.13708E+03 3136 0.846E+01 0.169E+01 DAV: 2 -0.499240426398E+03 -0.11900E+01 -0.42533E+01 4000 0.142E+01 0.898E+00 DAV: 3 -0.498638675296E+03 0.60175E+00 -0.54893E+00 3808 0.539E+00 0.337E+00 DAV: 4 -0.498527513530E+03 0.11116E+00 -0.47497E-01 3840 0.181E+00 0.152E+00 DAV: 5 -0.498517597196E+03 0.99163E-02 -0.11614E-01 3840 0.811E-01 0.386E-01 DAV: 6 -0.498517269546E+03 0.32765E-03 -0.10944E-02 3808 0.275E-01 0.259E-01 DAV: 7 -0.498517465534E+03 -0.19599E-03 -0.52828E-03 3840 0.183E-01 0.133E-01 DAV: 8 -0.498517271445E+03 0.19409E-03 -0.90171E-04 4288 0.102E-01 0.584E-02 DAV: 9 -0.498517281164E+03 -0.97185E-05 -0.34340E-04 3584 0.473E-02 11 F= -.49851728E+03 E0= -.49851728E+03 d E =0.275514E+01 trial-energy change: 2.755145 1 .order 3.083149 -12.544708 18.711005 step: 0.3375(harm= 0.3251) dis= 0.05847 next Energy= -503.909599 (dE=-0.264E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.504055256774E+03 -0.55380E+01 -0.47218E+02 3456 0.503E+01 0.117E+01 DAV: 2 -0.504101061607E+03 -0.45805E-01 -0.18500E+01 4032 0.964E+00 0.460E+00 DAV: 3 -0.503918777857E+03 0.18228E+00 -0.72170E-01 3840 0.208E+00 0.228E+00 DAV: 4 -0.503877074597E+03 0.41703E-01 -0.26062E-01 3872 0.125E+00 0.540E-01 DAV: 5 -0.503876395808E+03 0.67879E-03 -0.31794E-02 3904 0.475E-01 0.234E-01 DAV: 6 -0.503876283530E+03 0.11228E-03 -0.54049E-03 3904 0.178E-01 0.158E-01 DAV: 7 -0.503876258564E+03 0.24966E-04 -0.61706E-04 3872 0.739E-02 12 F= -.50387626E+03 E0= -.50387626E+03 d E =-.260383E+01 curvature: -0.16 expect dE=-0.854E+00 dE for cont linesearch -0.764E-03 trial: gam= 0.34349 g(F)= 0.504E+01 g(S)= 0.156E+00 ort =-0.270E+00 (trialstep = 0.715E+00) search vector abs. value= 0.686E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505898807088E+03 -0.20225E+01 -0.53667E+02 3136 0.537E+01 0.919E+00 DAV: 2 -0.505473020347E+03 0.42579E+00 -0.10237E+01 4000 0.757E+00 0.335E+00 DAV: 3 -0.505324066001E+03 0.14895E+00 -0.57319E-01 3808 0.169E+00 0.157E+00 DAV: 4 -0.505299657429E+03 0.24409E-01 -0.91349E-02 3904 0.840E-01 0.667E-01 DAV: 5 -0.505298740668E+03 0.91676E-03 -0.17359E-02 3840 0.341E-01 0.229E-01 DAV: 6 -0.505298431722E+03 0.30895E-03 -0.21664E-03 3840 0.128E-01 0.129E-01 DAV: 7 -0.505298387733E+03 0.43989E-04 -0.89714E-04 3872 0.746E-02 13 F= -.50529839E+03 E0= -.50529839E+03 d E =-.142213E+01 trial-energy change: -1.422129 1 .order -1.451005 -3.651951 0.749940 step: 0.5895(harm= 0.5936) dis= 0.04374 next Energy= -505.364569 (dE=-0.149E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505384920823E+03 -0.86489E-01 -0.16613E+01 3264 0.944E+00 0.178E+00 DAV: 2 -0.505370076487E+03 0.14844E-01 -0.41039E-01 4032 0.144E+00 0.550E-01 DAV: 3 -0.505365826583E+03 0.42499E-02 -0.10001E-02 3872 0.269E-01 0.299E-01 DAV: 4 -0.505364904879E+03 0.92170E-03 -0.63114E-03 3840 0.211E-01 0.783E-02 DAV: 5 -0.505364945469E+03 -0.40590E-04 -0.75340E-04 3808 0.700E-02 14 F= -.50536495E+03 E0= -.50536495E+03 d E =-.148869E+01 curvature: -0.40 expect dE=-0.670E+00 dE for cont linesearch -0.942E-05 trial: gam= 0.30762 g(F)= 0.167E+01 g(S)= 0.155E-01 ort =-0.127E-01 (trialstep = 0.690E+00) search vector abs. value= 0.232E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505150878826E+03 0.21403E+00 -0.12084E+02 3136 0.272E+01 0.851E+00 DAV: 2 -0.505293284654E+03 -0.14241E+00 -0.37139E+00 4032 0.446E+00 0.305E+00 DAV: 3 -0.505226975745E+03 0.66309E-01 -0.18312E-01 4000 0.134E+00 0.874E-01 DAV: 4 -0.505220070649E+03 0.69051E-02 -0.42369E-02 3904 0.595E-01 0.471E-01 DAV: 5 -0.505218917969E+03 0.11527E-02 -0.63857E-03 4000 0.231E-01 0.293E-01 DAV: 6 -0.505217694849E+03 0.12231E-02 -0.15336E-03 3808 0.182E-01 0.940E-02 DAV: 7 -0.505217217477E+03 0.47737E-03 -0.61463E-04 4160 0.127E-01 0.449E-02 DAV: 8 -0.505217120314E+03 0.97162E-04 -0.61146E-04 3808 0.778E-02 15 F= -.50521712E+03 E0= -.50521712E+03 d E =0.147825E+00 trial-energy change: 0.147825 1 .order 0.099775 -1.158411 1.357962 step: 0.2983(harm= 0.3178) dis= 0.01939 next Energy= -505.611417 (dE=-0.246E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505587655673E+03 -0.37044E+00 -0.38838E+01 3136 0.155E+01 0.383E+00 DAV: 2 -0.505635356673E+03 -0.47701E-01 -0.13037E+00 4032 0.261E+00 0.212E+00 DAV: 3 -0.505616557266E+03 0.18799E-01 -0.40273E-02 4000 0.618E-01 0.108E+00 DAV: 4 -0.505611756212E+03 0.48011E-02 -0.18096E-02 3840 0.423E-01 0.287E-01 DAV: 5 -0.505611731198E+03 0.25015E-04 -0.39759E-03 4032 0.178E-01 0.140E-01 DAV: 6 -0.505611523511E+03 0.20769E-03 -0.52715E-04 3808 0.727E-02 0.597E-02 DAV: 7 -0.505611420936E+03 0.10258E-03 -0.11783E-04 2720 0.536E-02 0.208E-02 DAV: 8 -0.505611400317E+03 0.20619E-04 -0.84479E-05 2304 0.323E-02 16 F= -.50561140E+03 E0= -.50561140E+03 d E =-.246455E+00 curvature: -0.22 expect dE=-0.508E-01 dE for cont linesearch -0.443E-05 trial: gam= 0.14613 g(F)= 0.215E+00 g(S)= 0.168E-01 ort =-0.685E-02 (trialstep = 0.612E+00) search vector abs. value= 0.279E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505641559635E+03 -0.30139E-01 -0.14287E+01 3136 0.916E+00 0.292E+00 DAV: 2 -0.505666200590E+03 -0.24641E-01 -0.35843E-01 4000 0.139E+00 0.175E+00 DAV: 3 -0.505660686526E+03 0.55141E-02 -0.19690E-02 4000 0.420E-01 0.595E-01 DAV: 4 -0.505660482663E+03 0.20386E-03 -0.54451E-03 3840 0.185E-01 0.130E-01 DAV: 5 -0.505660454094E+03 0.28569E-04 -0.38240E-04 3840 0.512E-02 17 F= -.50566045E+03 E0= -.50566045E+03 d E =-.490538E-01 trial-energy change: -0.049054 1 .order -0.048444 -0.140977 0.044089 step: 0.4683(harm= 0.4661) dis= 0.00708 next Energy= -505.665620 (dE=-0.542E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505664560706E+03 -0.40780E-02 -0.78152E-01 3264 0.214E+00 0.675E-01 DAV: 2 -0.505665820266E+03 -0.12596E-02 -0.19497E-02 4000 0.325E-01 0.428E-01 DAV: 3 -0.505665500794E+03 0.31947E-03 -0.11455E-03 4000 0.991E-02 0.152E-01 DAV: 4 -0.505665492723E+03 0.80707E-05 -0.29761E-04 3168 0.438E-02 18 F= -.50566549E+03 E0= -.50566549E+03 d E =-.540924E-01 curvature: -0.28 expect dE=-0.436E-01 dE for cont linesearch -0.272E-05 trial: gam= 0.64853 g(F)= 0.138E+00 g(S)= 0.169E-01 ort = 0.164E-02 (trialstep = 0.583E+00) search vector abs. value= 0.274E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505725345413E+03 -0.59845E-01 -0.95138E+00 3136 0.741E+00 0.132E+00 DAV: 2 -0.505734936740E+03 -0.95913E-02 -0.19657E-01 4000 0.105E+00 0.740E-01 DAV: 3 -0.505730841302E+03 0.40954E-02 -0.12376E-02 3968 0.323E-01 0.281E-01 DAV: 4 -0.505730363996E+03 0.47731E-03 -0.25808E-03 3968 0.136E-01 0.967E-02 DAV: 5 -0.505730329303E+03 0.34693E-04 -0.31211E-04 3840 0.529E-02 19 F= -.50573033E+03 E0= -.50573033E+03 d E =-.648366E-01 trial-energy change: -0.064837 1 .order -0.064709 -0.090747 -0.038671 step: 1.0162(harm= 1.0162) dis= 0.01507 next Energy= -505.744561 (dE=-0.791E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505741881461E+03 -0.11517E-01 -0.52552E+00 3136 0.551E+00 0.969E-01 DAV: 2 -0.505747319248E+03 -0.54378E-02 -0.10971E-01 4000 0.785E-01 0.554E-01 DAV: 3 -0.505745028915E+03 0.22903E-02 -0.67756E-03 3968 0.242E-01 0.218E-01 DAV: 4 -0.505744740618E+03 0.28830E-03 -0.14745E-03 4000 0.105E-01 0.744E-02 DAV: 5 -0.505744713775E+03 0.26843E-04 -0.17648E-04 3296 0.431E-02 20 F= -.50574471E+03 E0= -.50574471E+03 d E =-.792211E-01 curvature: -0.89 expect dE=-0.282E+00 dE for cont linesearch -0.213E-05 trial: gam= 2.05614 g(F)= 0.302E+00 g(S)= 0.130E-01 ort =-0.807E-03 (trialstep = 0.125E+00) search vector abs. value= 0.147E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505780307887E+03 -0.35567E-01 -0.20325E+00 3264 0.342E+00 0.571E-01 DAV: 2 -0.505782128539E+03 -0.18207E-02 -0.41488E-02 4032 0.478E-01 0.329E-01 DAV: 3 -0.505781330240E+03 0.79830E-03 -0.12884E-03 4000 0.101E-01 0.163E-01 DAV: 4 -0.505781106609E+03 0.22363E-03 -0.62718E-04 4000 0.678E-02 0.491E-02 DAV: 5 -0.505781103252E+03 0.33566E-05 -0.89639E-05 2240 0.280E-02 21 F= -.50578110E+03 E0= -.50578110E+03 d E =-.363895E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.036389 1 .order -0.036260 -0.039138 -0.033382 step: 0.4993(harm= 0.8488) dis= 0.01839 next Energy= -505.877782 (dE=-0.133E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505849233980E+03 -0.68127E-01 -0.18260E+01 3136 0.102E+01 0.167E+00 DAV: 2 -0.505865185790E+03 -0.15952E-01 -0.37128E-01 4032 0.143E+00 0.976E-01 DAV: 3 -0.505858216779E+03 0.69690E-02 -0.11043E-02 3968 0.294E-01 0.502E-01 DAV: 4 -0.505856068140E+03 0.21486E-02 -0.57755E-03 4032 0.208E-01 0.147E-01 DAV: 5 -0.505856052520E+03 0.15620E-04 -0.97164E-04 3904 0.854E-02 22 F= -.50585605E+03 E0= -.50585605E+03 d E =-.111339E+00 curvature: -1.53 expect dE=-0.175E+00 dE for cont linesearch -0.173E-01 ZBRENT: increasing intervall opt : 1.2482 next Energy= -505.848850 (dE=-0.104E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505825957421E+03 0.30111E-01 -0.72937E+01 3136 0.205E+01 0.326E+00 DAV: 2 -0.505889317349E+03 -0.63360E-01 -0.14925E+00 4032 0.286E+00 0.192E+00 DAV: 3 -0.505862489911E+03 0.26827E-01 -0.41904E-02 3904 0.571E-01 0.102E+00 DAV: 4 -0.505853597774E+03 0.88921E-02 -0.23510E-02 4000 0.423E-01 0.289E-01 DAV: 5 -0.505853603327E+03 -0.55534E-05 -0.40522E-03 3840 0.172E-01 0.146E-01 DAV: 6 -0.505853596679E+03 0.66478E-05 -0.47911E-04 3584 0.563E-02 23 F= -.50585360E+03 E0= -.50585360E+03 d E =-.108883E+00 curvature: 0.64 expect dE= 0.264E+00 dE for cont linesearch 0.832E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8603 next Energy= -505.879321 (dE=-0.135E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505873016706E+03 -0.19413E-01 -0.19484E+01 3136 0.106E+01 0.172E+00 DAV: 2 -0.505890157866E+03 -0.17141E-01 -0.39724E-01 4032 0.148E+00 0.988E-01 DAV: 3 -0.505882157764E+03 0.80001E-02 -0.13605E-02 3904 0.324E-01 0.479E-01 DAV: 4 -0.505880107197E+03 0.20506E-02 -0.58771E-03 4000 0.208E-01 0.141E-01 DAV: 5 -0.505880045697E+03 0.61500E-04 -0.89877E-04 3936 0.855E-02 24 F= -.50588005E+03 E0= -.50588005E+03 d E =-.135332E+00 curvature: -1.78 expect dE=-0.312E+00 dE for cont linesearch -0.209E-04 trial: gam= 0.55000 g(F)= 0.169E+00 g(S)= 0.553E-02 ort = 0.415E-02 (trialstep = 0.272E+00) search vector abs. value= 0.624E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505904767220E+03 -0.24660E-01 -0.47815E+00 3136 0.531E+00 0.972E-01 DAV: 2 -0.505910034427E+03 -0.52672E-02 -0.11279E-01 4032 0.794E-01 0.430E-01 DAV: 3 -0.505908212502E+03 0.18219E-02 -0.41139E-03 3968 0.179E-01 0.178E-01 DAV: 4 -0.505907946997E+03 0.26551E-03 -0.11253E-03 4032 0.930E-02 0.555E-02 DAV: 5 -0.505907935892E+03 0.11105E-04 -0.13956E-04 2368 0.387E-02 25 F= -.50590794E+03 E0= -.50590794E+03 d E =-.278902E-01 trial-energy change: -0.027890 1 .order -0.028143 -0.048139 -0.008146 step: 0.3273(harm= 0.3273) dis= 0.00713 next Energy= -505.909018 (dE=-0.290E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505908645940E+03 -0.69894E-03 -0.19940E-01 3456 0.108E+00 0.200E-01 DAV: 2 -0.505908896111E+03 -0.25017E-03 -0.47769E-03 4032 0.163E-01 0.856E-02 DAV: 3 -0.505908816526E+03 0.79585E-04 -0.15123E-04 2688 0.374E-02 26 F= -.50590882E+03 E0= -.50590882E+03 d E =-.287708E-01 curvature: -0.58 expect dE=-0.405E-01 dE for cont linesearch -0.684E-05 trial: gam= 0.39288 g(F)= 0.638E-01 g(S)= 0.636E-02 ort = 0.272E-02 (trialstep = 0.283E+00) search vector abs. value= 0.169E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505926987691E+03 -0.18092E-01 -0.15428E+00 3136 0.302E+00 0.619E-01 DAV: 2 -0.505926733219E+03 0.25447E-03 -0.29722E-02 3968 0.415E-01 0.253E-01 DAV: 3 -0.505926266938E+03 0.46628E-03 -0.21480E-03 3904 0.108E-01 0.119E-01 DAV: 4 -0.505926200648E+03 0.66290E-04 -0.28746E-04 3392 0.476E-02 27 F= -.50592620E+03 E0= -.50592620E+03 d E =-.173841E-01 trial-energy change: -0.017384 1 .order -0.017382 -0.020144 -0.014620 step: 1.0319(harm= 1.0319) dis= 0.01478 next Energy= -505.945544 (dE=-0.367E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505952053767E+03 -0.25787E-01 -0.10831E+01 3136 0.800E+00 0.167E+00 DAV: 2 -0.505949735966E+03 0.23178E-02 -0.21098E-01 4000 0.111E+00 0.663E-01 DAV: 3 -0.505946535936E+03 0.32000E-02 -0.14963E-02 3936 0.287E-01 0.306E-01 DAV: 4 -0.505946066691E+03 0.46925E-03 -0.21157E-03 3936 0.128E-01 0.106E-01 DAV: 5 -0.505946046561E+03 0.20129E-04 -0.27106E-04 3296 0.545E-02 28 F= -.50594605E+03 E0= -.50594605E+03 d E =-.372300E-01 curvature: -1.22 expect dE=-0.532E-01 dE for cont linesearch -0.354E-06 trial: gam= 0.63936 g(F)= 0.414E-01 g(S)= 0.213E-02 ort = 0.221E-03 (trialstep = 0.433E+00) search vector abs. value= 0.113E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505956198345E+03 -0.10132E-01 -0.21420E+00 3136 0.355E+00 0.645E-01 DAV: 2 -0.505957273601E+03 -0.10753E-02 -0.48453E-02 4000 0.523E-01 0.329E-01 DAV: 3 -0.505956347028E+03 0.92657E-03 -0.23539E-03 3872 0.141E-01 0.134E-01 DAV: 4 -0.505956194576E+03 0.15245E-03 -0.54034E-04 3968 0.689E-02 0.526E-02 DAV: 5 -0.505956184217E+03 0.10359E-04 -0.10336E-04 2336 0.329E-02 29 F= -.50595618E+03 E0= -.50595618E+03 d E =-.101377E-01 trial-energy change: -0.010138 1 .order -0.009964 -0.018919 -0.001008 step: 0.4571(harm= 0.4571) dis= 0.00408 next Energy= -505.956039 (dE=-0.999E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505956219064E+03 -0.24489E-04 -0.70014E-03 3584 0.203E-01 0.391E-02 DAV: 2 -0.505956223936E+03 -0.48717E-05 -0.15976E-04 2720 0.305E-02 30 F= -.50595622E+03 E0= -.50595622E+03 d E =-.101774E-01 curvature: -0.59 expect dE=-0.160E-01 dE for cont linesearch -0.456E-05 trial: gam= 0.62326 g(F)= 0.265E-01 g(S)= 0.639E-03 ort = 0.933E-03 (trialstep = 0.438E+00) search vector abs. value= 0.721E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505964905783E+03 -0.86867E-02 -0.17659E+00 3136 0.314E+00 0.511E-01 DAV: 2 -0.505965341823E+03 -0.43604E-03 -0.36762E-02 3904 0.458E-01 0.338E-01 DAV: 3 -0.505964806377E+03 0.53545E-03 -0.16477E-03 4000 0.104E-01 0.163E-01 DAV: 4 -0.505964656883E+03 0.14949E-03 -0.49870E-04 3808 0.603E-02 0.597E-02 DAV: 5 -0.505964649340E+03 0.75429E-05 -0.83281E-05 2592 0.330E-02 31 F= -.50596465E+03 E0= -.50596465E+03 d E =-.842540E-02 trial-energy change: -0.008425 1 .order -0.008437 -0.012136 -0.004739 step: 0.7180(harm= 0.7180) dis= 0.00578 next Energy= -505.966179 (dE=-0.996E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505966314281E+03 -0.16574E-02 -0.72660E-01 3200 0.201E+00 0.328E-01 DAV: 2 -0.505966573545E+03 -0.25926E-03 -0.15236E-02 3904 0.294E-01 0.215E-01 DAV: 3 -0.505966357528E+03 0.21602E-03 -0.64057E-04 4000 0.653E-02 0.103E-01 DAV: 4 -0.505966294826E+03 0.62702E-04 -0.18508E-04 3072 0.386E-02 32 F= -.50596629E+03 E0= -.50596629E+03 d E =-.100709E-01 curvature: -0.93 expect dE=-0.218E-01 dE for cont linesearch -0.515E-05 trial: gam= 0.82321 g(F)= 0.217E-01 g(S)= 0.172E-02 ort = 0.631E-03 (trialstep = 0.486E+00) search vector abs. value= 0.733E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505972612842E+03 -0.62553E-02 -0.23236E+00 3200 0.360E+00 0.793E-01 DAV: 2 -0.505973308966E+03 -0.69612E-03 -0.48017E-02 4032 0.508E-01 0.274E-01 DAV: 3 -0.505972531548E+03 0.77742E-03 -0.27383E-03 3872 0.126E-01 0.139E-01 DAV: 4 -0.505972385577E+03 0.14597E-03 -0.46196E-04 3872 0.663E-02 0.558E-02 DAV: 5 -0.505972374366E+03 0.11210E-04 -0.95137E-05 2240 0.323E-02 33 F= -.50597237E+03 E0= -.50597237E+03 d E =-.607954E-02 trial-energy change: -0.006080 1 .order -0.005987 -0.011611 -0.000364 step: 0.5015(harm= 0.5015) dis= 0.00578 next Energy= -505.972288 (dE=-0.599E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505972382916E+03 0.26609E-05 -0.25861E-03 3488 0.120E-01 0.315E-02 DAV: 2 -0.505972384967E+03 -0.20511E-05 -0.59401E-05 2464 0.180E-02 34 F= -.50597238E+03 E0= -.50597238E+03 d E =-.609014E-02 curvature: -0.77 expect dE=-0.821E-02 dE for cont linesearch -0.403E-05 trial: gam= 0.47756 g(F)= 0.104E-01 g(S)= 0.323E-03 ort = 0.620E-03 (trialstep = 0.489E+00) search vector abs. value= 0.280E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505975277589E+03 -0.28947E-02 -0.65149E-01 3200 0.194E+00 0.428E-01 DAV: 2 -0.505975715375E+03 -0.43779E-03 -0.13152E-02 4032 0.272E-01 0.229E-01 DAV: 3 -0.505975553834E+03 0.16154E-03 -0.95274E-04 3840 0.765E-02 0.826E-02 DAV: 4 -0.505975531279E+03 0.22555E-04 -0.14784E-04 2368 0.344E-02 35 F= -.50597553E+03 E0= -.50597553E+03 d E =-.314631E-02 trial-energy change: -0.003146 1 .order -0.003129 -0.005364 -0.000895 step: 0.5868(harm= 0.5868) dis= 0.00344 next Energy= -505.975604 (dE=-0.322E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505975628834E+03 -0.75000E-04 -0.26125E-02 3584 0.387E-01 0.843E-02 DAV: 2 -0.505975647148E+03 -0.18314E-04 -0.52443E-04 4032 0.548E-02 36 F= -.50597565E+03 E0= -.50597565E+03 d E =-.326218E-02 curvature: -0.75 expect dE=-0.684E-02 dE for cont linesearch -0.570E-05 trial: gam= 0.84551 g(F)= 0.881E-02 g(S)= 0.326E-03 ort = 0.462E-03 (trialstep = 0.476E+00) search vector abs. value= 0.299E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505978258135E+03 -0.26293E-02 -0.67405E-01 3200 0.198E+00 0.212E-01 DAV: 2 -0.505979174490E+03 -0.91636E-03 -0.12418E-02 3904 0.262E-01 0.109E-01 DAV: 3 -0.505979042669E+03 0.13182E-03 -0.25979E-04 3648 0.454E-02 0.580E-02 DAV: 4 -0.505979014744E+03 0.27926E-04 -0.14646E-04 2560 0.337E-02 37 F= -.50597901E+03 E0= -.50597901E+03 d E =-.336760E-02 trial-energy change: -0.003368 1 .order -0.003328 -0.004530 -0.002126 step: 0.8960(harm= 0.8960) dis= 0.00629 next Energy= -505.979915 (dE=-0.427E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505979486954E+03 -0.44428E-03 -0.52822E-01 3200 0.175E+00 0.187E-01 DAV: 2 -0.505980220921E+03 -0.73397E-03 -0.98478E-03 3904 0.233E-01 0.941E-02 DAV: 3 -0.505980124614E+03 0.96306E-04 -0.19955E-04 3104 0.400E-02 38 F= -.50598012E+03 E0= -.50598012E+03 d E =-.447747E-02 curvature: -1.41 expect dE=-0.198E-01 dE for cont linesearch -0.191E-04 trial: gam= 1.50281 g(F)= 0.138E-01 g(S)= 0.349E-03 ort = 0.638E-03 (trialstep = 0.200E+00) search vector abs. value= 0.836E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505982338409E+03 -0.21175E-02 -0.28028E-01 3200 0.129E+00 0.177E-01 DAV: 2 -0.505982753209E+03 -0.41480E-03 -0.52133E-03 4000 0.172E-01 0.111E-01 DAV: 3 -0.505982707431E+03 0.45778E-04 -0.10501E-04 2464 0.306E-02 39 F= -.50598271E+03 E0= -.50598271E+03 d E =-.258282E-02 trial-energy change: -0.002583 1 .order -0.002626 -0.003017 -0.002235 step: 0.7732(harm= 0.7732) dis= 0.00945 next Energy= -505.985947 (dE=-0.582E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505982284954E+03 0.46826E-03 -0.23090E+00 3136 0.371E+00 0.493E-01 DAV: 2 -0.505985818688E+03 -0.35337E-02 -0.43829E-02 4000 0.498E-01 0.315E-01 DAV: 3 -0.505985440467E+03 0.37822E-03 -0.88583E-04 4032 0.860E-02 0.170E-01 DAV: 4 -0.505985346014E+03 0.94453E-04 -0.62527E-04 3968 0.676E-02 40 F= -.50598535E+03 E0= -.50598535E+03 d E =-.522140E-02 curvature: -2.15 expect dE=-0.289E-01 dE for cont linesearch -0.182E-03 ZBRENT: interpolating opt : 0.6629 next Energy= -505.985493 (dE=-0.537E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505985291830E+03 0.14864E-03 -0.85464E-02 3232 0.715E-01 0.859E-02 DAV: 2 -0.505985409391E+03 -0.11756E-03 -0.15941E-03 3968 0.956E-02 0.580E-02 DAV: 3 -0.505985389602E+03 0.19790E-04 -0.31468E-05 2240 0.170E-02 41 F= -.50598539E+03 E0= -.50598539E+03 d E =-.526499E-02 curvature: -1.73 expect dE=-0.163E-01 dE for cont linesearch -0.924E-05 trial: gam= 0.68409 g(F)= 0.907E-02 g(S)= 0.343E-03 ort = 0.668E-03 (trialstep = 0.293E+00) search vector abs. value= 0.494E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505987350707E+03 -0.19413E-02 -0.26906E-01 3136 0.127E+00 0.173E-01 DAV: 2 -0.505987772554E+03 -0.42185E-03 -0.53382E-03 4032 0.172E-01 0.759E-02 DAV: 3 -0.505987728080E+03 0.44474E-04 -0.88444E-05 2336 0.302E-02 42 F= -.50598773E+03 E0= -.50598773E+03 d E =-.233848E-02 trial-energy change: -0.002338 1 .order -0.002347 -0.002890 -0.001804 step: 0.7793(harm= 0.7793) dis= 0.00790 next Energy= -505.989235 (dE=-0.385E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505988150702E+03 -0.37815E-03 -0.72950E-01 3136 0.209E+00 0.294E-01 DAV: 2 -0.505989230860E+03 -0.10802E-02 -0.13820E-02 4032 0.277E-01 0.130E-01 DAV: 3 -0.505989124498E+03 0.10636E-03 -0.25795E-04 3424 0.497E-02 0.641E-02 DAV: 4 -0.505989114339E+03 0.10159E-04 -0.14364E-04 2304 0.347E-02 43 F= -.50598911E+03 E0= -.50598911E+03 d E =-.372474E-02 curvature: -1.95 expect dE=-0.351E-01 dE for cont linesearch -0.122E-04 trial: gam= 1.99788 g(F)= 0.177E-01 g(S)= 0.247E-03 ort =-0.556E-03 (trialstep = 0.905E-01) search vector abs. value= 0.213E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505990455953E+03 -0.13315E-02 -0.12025E-01 3200 0.837E-01 0.990E-02 DAV: 2 -0.505990620758E+03 -0.16480E-03 -0.22184E-03 4000 0.111E-01 0.541E-02 DAV: 3 -0.505990603984E+03 0.16774E-04 -0.32063E-05 2240 0.180E-02 44 F= -.50599060E+03 E0= -.50599060E+03 d E =-.148964E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001490 1 .order -0.001482 -0.001528 -0.001436 step: 0.3620(harm= 1.5160) dis= 0.00802 next Energy= -506.001909 (dE=-0.128E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505992950079E+03 -0.23293E-02 -0.10718E+00 3136 0.250E+00 0.293E-01 DAV: 2 -0.505994320073E+03 -0.13700E-02 -0.19127E-02 3968 0.326E-01 0.162E-01 DAV: 3 -0.505994155740E+03 0.16433E-03 -0.31461E-04 3648 0.538E-02 0.845E-02 DAV: 4 -0.505994136788E+03 0.18952E-04 -0.26710E-04 3488 0.448E-02 45 F= -.50599414E+03 E0= -.50599414E+03 d E =-.502245E-02 curvature: -3.30 expect dE=-0.388E-01 dE for cont linesearch -0.129E-02 ZBRENT: increasing intervall opt : 0.9051 next Energy= -505.995415 (dE=-0.630E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505992042296E+03 0.21134E-02 -0.43157E+00 3136 0.502E+00 0.585E-01 DAV: 2 -0.505997692820E+03 -0.56505E-02 -0.77866E-02 3968 0.657E-01 0.323E-01 DAV: 3 -0.505997018465E+03 0.67435E-03 -0.12935E-03 3936 0.108E-01 0.167E-01 DAV: 4 -0.505996934369E+03 0.84096E-04 -0.10099E-03 3840 0.869E-02 0.346E-02 DAV: 5 -0.505996951955E+03 -0.17586E-04 -0.14522E-04 2592 0.303E-02 46 F= -.50599695E+03 E0= -.50599695E+03 d E =-.783762E-02 curvature: -3.28 expect dE=-0.662E-01 dE for cont linesearch -0.690E-05 trial: gam= 0.85963 g(F)= 0.199E-01 g(S)= 0.238E-03 ort =-0.669E-03 (trialstep = 0.253E+00) search vector abs. value= 0.177E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505999165883E+03 -0.22315E-02 -0.81394E-01 3136 0.217E+00 0.271E-01 DAV: 2 -0.506000361195E+03 -0.11953E-02 -0.16523E-02 4000 0.301E-01 0.128E-01 DAV: 3 -0.506000238352E+03 0.12284E-03 -0.36589E-04 3872 0.543E-02 0.658E-02 DAV: 4 -0.506000218190E+03 0.20162E-04 -0.13267E-04 2432 0.346E-02 47 F= -.50600022E+03 E0= -.50600022E+03 d E =-.326624E-02 trial-energy change: -0.003266 1 .order -0.003180 -0.004969 -0.001391 step: 0.3520(harm= 0.3520) dis= 0.00702 next Energy= -506.000403 (dE=-0.345E-02) reached required accuracy - stopping structural energy minimisation