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 0.245197646180E+04 0.24520E+04 -0.19642E+05 3136 0.165E+03 DAV: 2 -0.343700052795E+03 -0.27957E+04 -0.27189E+04 4064 0.353E+02 DAV: 3 -0.526155297469E+03 -0.18246E+03 -0.18166E+03 3808 0.945E+01 DAV: 4 -0.528196457803E+03 -0.20412E+01 -0.20355E+01 4032 0.108E+01 DAV: 5 -0.528226645103E+03 -0.30187E-01 -0.30176E-01 3808 0.127E+00 0.103E+02 DAV: 6 -0.444491728151E+03 0.83735E+02 -0.25322E+02 3584 0.354E+01 0.439E+01 DAV: 7 -0.441876962837E+03 0.26148E+01 -0.17069E+01 3712 0.892E+00 0.234E+01 DAV: 8 -0.441473061437E+03 0.40390E+00 -0.13439E+00 3968 0.328E+00 0.206E+00 DAV: 9 -0.441488248616E+03 -0.15187E-01 -0.16675E-01 3584 0.104E+00 0.928E-01 DAV: 10 -0.441506353913E+03 -0.18105E-01 -0.21658E-02 3584 0.388E-01 0.360E-01 DAV: 11 -0.441511495112E+03 -0.51412E-02 -0.67457E-03 3744 0.264E-01 0.101E-01 DAV: 12 -0.441512003212E+03 -0.50810E-03 -0.96046E-04 3648 0.893E-02 0.871E-02 DAV: 13 -0.441512075603E+03 -0.72391E-04 -0.24317E-04 3264 0.543E-02 1 F= -.44740496E+03 E0= -.44740496E+03 d E =-.447405E+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)= 0.871E+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 0.202541074621E+03 0.64405E+03 -0.50948E+04 4480 0.381E+02 0.992E+01 DAV: 2 -0.332445653780E+03 -0.53499E+03 -0.57834E+03 4224 0.140E+02 0.101E+02 DAV: 3 -0.168120706593E+03 0.16432E+03 -0.35526E+02 4128 0.427E+01 0.547E+01 DAV: 4 -0.152921069309E+03 0.15200E+02 -0.64409E+01 3808 0.200E+01 0.575E+01 DAV: 5 -0.147114131398E+03 0.58069E+01 -0.34624E+01 4032 0.155E+01 0.567E+01 DAV: 6 -0.149357918893E+03 -0.22438E+01 -0.24566E+01 4032 0.142E+01 0.299E+01 DAV: 7 -0.143197976590E+03 0.61599E+01 -0.23299E+01 4192 0.132E+01 0.295E+01 DAV: 8 -0.139851041318E+03 0.33469E+01 -0.66372E+00 4128 0.651E+00 0.210E+01 DAV: 9 -0.138312548210E+03 0.15385E+01 -0.22344E+00 4032 0.370E+00 0.127E+01 DAV: 10 -0.138103792219E+03 0.20876E+00 -0.57114E-01 3680 0.150E+00 0.110E+01 DAV: 11 -0.138557532901E+03 -0.45374E+00 -0.10590E+00 3680 0.166E+00 0.151E+01 DAV: 12 -0.138225105627E+03 0.33243E+00 -0.32236E+00 4000 0.376E+00 0.866E+00 DAV: 13 -0.138056686662E+03 0.16842E+00 -0.43087E-01 3584 0.130E+00 0.509E+00 DAV: 14 -0.137971256957E+03 0.85430E-01 -0.20132E-01 3616 0.596E-01 0.263E+00 DAV: 15 -0.138003354713E+03 -0.32098E-01 -0.90680E-02 4000 0.483E-01 0.324E+00 DAV: 16 -0.138009711413E+03 -0.63567E-02 -0.16936E-02 3584 0.344E-01 0.303E+00 DAV: 17 -0.137993448894E+03 0.16263E-01 -0.19837E-02 3680 0.212E-01 0.140E+00 DAV: 18 -0.137990195317E+03 0.32536E-02 -0.14364E-02 3488 0.261E-01 0.748E-01 DAV: 19 -0.137989139417E+03 0.10559E-02 -0.32309E-03 3584 0.136E-01 0.604E-01 DAV: 20 -0.137987217144E+03 0.19223E-02 -0.18564E-03 4032 0.779E-02 0.333E-01 DAV: 21 -0.137986880660E+03 0.33648E-03 -0.69300E-04 3584 0.605E-02 0.264E-01 DAV: 22 -0.137986516422E+03 0.36424E-03 -0.38713E-04 3136 0.371E-02 0.116E-01 DAV: 23 -0.137986547021E+03 -0.30599E-04 -0.90521E-05 2240 0.209E-02 2 F= -.14136303E+03 E0= -.14132033E+03 d E =0.306042E+03 trial-energy change: 306.041934 1 .order -425.938992-1358.418796 506.540811 step: 0.7284(harm= 0.7284) dis= 0.86826 next Energy= -942.134610 (dE=-0.495E+03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.225516981503E+03 -0.87530E+02 -0.10034E+04 3136 0.215E+02 0.688E+01 DAV: 2 -0.324789874365E+03 -0.99273E+02 -0.98324E+02 3872 0.649E+01 0.534E+01 DAV: 3 -0.257633188010E+03 0.67157E+02 -0.90086E+01 3680 0.324E+01 0.385E+01 DAV: 4 -0.252229738966E+03 0.54034E+01 -0.31027E+01 3328 0.152E+01 0.223E+01 DAV: 5 -0.255689222337E+03 -0.34595E+01 -0.11776E+01 3872 0.912E+00 0.264E+01 DAV: 6 -0.249630029173E+03 0.60592E+01 -0.75424E+00 3840 0.642E+00 0.148E+01 DAV: 7 -0.251207893164E+03 -0.15779E+01 -0.78784E+00 3936 0.668E+00 0.257E+01 DAV: 8 -0.248383868424E+03 0.28240E+01 -0.30305E+00 4032 0.414E+00 0.137E+01 DAV: 9 -0.248813319746E+03 -0.42945E+00 -0.39775E+00 4160 0.378E+00 0.189E+01 DAV: 10 -0.247621564250E+03 0.11918E+01 -0.93047E-01 3808 0.189E+00 0.607E+00 DAV: 11 -0.248200762780E+03 -0.57920E+00 -0.10208E+00 4032 0.133E+00 0.143E+01 DAV: 12 -0.247545283784E+03 0.65548E+00 -0.40934E-01 3904 0.894E-01 0.395E+00 DAV: 13 -0.247547101081E+03 -0.18173E-02 -0.21024E-01 3424 0.552E-01 0.336E+00 DAV: 14 -0.247531988586E+03 0.15112E-01 -0.68800E-02 3136 0.344E-01 0.115E+00 DAV: 15 -0.247544443126E+03 -0.12455E-01 -0.17608E-02 3520 0.204E-01 0.252E+00 DAV: 16 -0.247530721532E+03 0.13722E-01 -0.98742E-03 3360 0.166E-01 0.108E+00 DAV: 17 -0.247531441463E+03 -0.71993E-03 -0.72832E-03 3520 0.163E-01 0.832E-01 DAV: 18 -0.247529928525E+03 0.15129E-02 -0.33868E-03 3232 0.816E-02 0.390E-01 DAV: 19 -0.247530433597E+03 -0.50507E-03 -0.22624E-04 2208 0.410E-02 0.256E-01 DAV: 20 -0.247530292700E+03 0.14090E-03 -0.37925E-04 1888 0.322E-02 0.250E-01 DAV: 21 -0.247530156886E+03 0.13581E-03 -0.25370E-04 1568 0.189E-02 0.516E-02 DAV: 22 -0.247530192268E+03 -0.35382E-04 -0.23535E-05 1568 0.135E-02 3 F= -.25143068E+03 E0= -.25137586E+03 d E =0.195974E+03 curvature: -0.36 expect dE=-0.360E+03 dE for cont linesearch -0.343E+02 ZBRENT: interpolating opt : 0.5765 next Energy= -278.612576 (dE= 0.169E+03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.301214342589E+03 -0.53684E+02 -0.32442E+03 3136 0.122E+02 0.452E+01 DAV: 2 -0.326859587364E+03 -0.25645E+02 -0.21962E+02 3168 0.313E+01 0.484E+01 DAV: 3 -0.304920734473E+03 0.21939E+02 -0.19013E+01 3904 0.160E+01 0.160E+01 DAV: 4 -0.317512152113E+03 -0.12591E+02 -0.41723E+01 3424 0.145E+01 0.332E+01 DAV: 5 -0.303225533871E+03 0.14287E+02 -0.57853E+00 3776 0.891E+00 0.267E+01 DAV: 6 -0.303684958499E+03 -0.45942E+00 -0.24558E+00 3392 0.365E+00 0.151E+01 DAV: 7 -0.302537948528E+03 0.11470E+01 -0.11840E+00 3840 0.223E+00 0.643E+00 DAV: 8 -0.302421357861E+03 0.11659E+00 -0.77268E-01 3936 0.149E+00 0.100E+01 DAV: 9 -0.302418838848E+03 0.25190E-02 -0.58605E-01 3808 0.118E+00 0.417E+00 DAV: 10 -0.302454232101E+03 -0.35393E-01 -0.77745E-01 3648 0.104E+00 0.755E+00 DAV: 11 -0.302326257489E+03 0.12797E+00 -0.33330E-01 3712 0.551E-01 0.263E+00 DAV: 12 -0.302328593113E+03 -0.23356E-02 -0.10088E-02 3200 0.261E-01 0.184E+00 DAV: 13 -0.302329949023E+03 -0.13559E-02 -0.27554E-03 4032 0.128E-01 0.153E+00 DAV: 14 -0.302325842142E+03 0.41069E-02 -0.49761E-02 3904 0.199E-01 0.139E+00 DAV: 15 -0.302323122205E+03 0.27199E-02 -0.41134E-03 3136 0.107E-01 0.480E-01 DAV: 16 -0.302323378038E+03 -0.25583E-03 -0.32676E-03 3680 0.655E-02 0.527E-01 DAV: 17 -0.302323121053E+03 0.25699E-03 -0.31698E-04 1696 0.406E-02 0.320E-01 DAV: 18 -0.302323045894E+03 0.75159E-04 -0.12007E-04 1568 0.168E-02 4 F= -.30649173E+03 E0= -.30644865E+03 d E =0.140913E+03 curvature: -0.29 expect dE=-0.117E+03 dE for cont linesearch -0.310E+02 ZBRENT: bisectioning opt : 0.2882 next Energy= -423.331982 (dE= 0.241E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.376169554737E+03 -0.73846E+02 -0.11134E+04 3136 0.223E+02 0.469E+01 DAV: 2 -0.439469083379E+03 -0.63300E+02 -0.89320E+02 3168 0.615E+01 0.352E+01 DAV: 3 -0.426350069792E+03 0.13119E+02 -0.32435E+01 3712 0.177E+01 0.201E+01 DAV: 4 -0.424591467778E+03 0.17586E+01 -0.16723E+01 3392 0.910E+00 0.795E+00 DAV: 5 -0.424457045566E+03 0.13442E+00 -0.78651E-01 3840 0.342E+00 0.212E+00 DAV: 6 -0.424443387605E+03 0.13658E-01 -0.23821E-01 3808 0.133E+00 0.126E+00 DAV: 7 -0.424435033407E+03 0.83542E-02 -0.34580E-02 3808 0.558E-01 0.648E-01 DAV: 8 -0.424433733559E+03 0.12998E-02 -0.11739E-02 3584 0.275E-01 0.267E-01 DAV: 9 -0.424433275349E+03 0.45821E-03 -0.30817E-03 3584 0.142E-01 0.153E-01 DAV: 10 -0.424433308693E+03 -0.33344E-04 -0.23276E-04 3392 0.444E-02 5 F= -.42929727E+03 E0= -.42929727E+03 d E =0.181077E+02 curvature: -1.09 expect dE=-0.231E+03 dE for cont linesearch -0.165E+03 ZBRENT: bisectioning opt : 0.1441 next Energy= -497.427158 (dE=-0.500E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.476407375576E+03 -0.51974E+02 -0.31898E+03 3136 0.127E+02 0.187E+01 DAV: 2 -0.484555266329E+03 -0.81479E+01 -0.11780E+02 3776 0.235E+01 0.946E+00 DAV: 3 -0.483698940072E+03 0.85633E+00 -0.24463E+00 3872 0.388E+00 0.536E+00 DAV: 4 -0.483299442888E+03 0.39950E+00 -0.15820E+00 3712 0.313E+00 0.133E+00 DAV: 5 -0.483284127995E+03 0.15315E-01 -0.23551E-01 4032 0.140E+00 0.562E-01 DAV: 6 -0.483285786309E+03 -0.16583E-02 -0.29453E-02 4032 0.433E-01 0.496E-01 DAV: 7 -0.483285279141E+03 0.50717E-03 -0.25182E-03 4032 0.154E-01 0.276E-01 DAV: 8 -0.483285367806E+03 -0.88665E-04 -0.20113E-03 4032 0.141E-01 0.632E-02 DAV: 9 -0.483285309507E+03 0.58299E-04 -0.48036E-04 3360 0.579E-02 6 F= -.48860493E+03 E0= -.48860493E+03 d E =-.412000E+02 curvature: -0.45 expect dE=-0.461E+02 dE for cont linesearch -0.369E+02 ZBRENT: bisectioning opt : 0.0721 next Energy= -510.559324 (dE=-0.632E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498590970542E+03 -0.15306E+02 -0.86381E+02 3136 0.678E+01 0.900E+00 DAV: 2 -0.500466234287E+03 -0.18753E+01 -0.24915E+01 3968 0.111E+01 0.499E+00 DAV: 3 -0.500170595241E+03 0.29564E+00 -0.51324E-01 3968 0.185E+00 0.257E+00 DAV: 4 -0.500083588128E+03 0.87007E-01 -0.30080E-01 3808 0.146E+00 0.567E-01 DAV: 5 -0.500085219102E+03 -0.16310E-02 -0.51193E-02 4032 0.554E-01 0.329E-01 DAV: 6 -0.500084762271E+03 0.45683E-03 -0.36693E-03 3712 0.148E-01 0.257E-01 DAV: 7 -0.500084503665E+03 0.25861E-03 -0.85147E-04 4032 0.877E-02 0.111E-01 DAV: 8 -0.500084513068E+03 -0.94024E-05 -0.45933E-04 3904 0.830E-02 7 F= -.50567371E+03 E0= -.50567371E+03 d E =-.582687E+02 curvature: -0.27 expect dE=-0.610E+01 dE for cont linesearch -0.237E+01 ZBRENT: interpolating opt : 0.0427 next Energy= -507.557104 (dE=-0.602E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.500746120050E+03 -0.66162E+00 -0.14922E+02 3584 0.287E+01 0.389E+00 DAV: 2 -0.501046983518E+03 -0.30086E+00 -0.41958E+00 4032 0.442E+00 0.223E+00 DAV: 3 -0.500981630924E+03 0.65353E-01 -0.99722E-02 3936 0.836E-01 0.109E+00 DAV: 4 -0.500965962731E+03 0.15668E-01 -0.54608E-02 3808 0.605E-01 0.272E-01 DAV: 5 -0.500966328381E+03 -0.36565E-03 -0.89049E-03 4032 0.222E-01 0.141E-01 DAV: 6 -0.500966175089E+03 0.15329E-03 -0.47226E-04 3424 0.531E-02 0.104E-01 DAV: 7 -0.500966118037E+03 0.57052E-04 -0.21338E-04 3264 0.438E-02 8 F= -.50666490E+03 E0= -.50666490E+03 d E =-.592599E+02 curvature: -0.21 expect dE=-0.376E+01 dE for cont linesearch -0.411E+00 ZBRENT: interpolating opt : 0.0521 next Energy= -506.904937 (dE=-0.595E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.501185784468E+03 -0.21961E+00 -0.15252E+01 3584 0.903E+00 0.141E+00 DAV: 2 -0.501214769675E+03 -0.28985E-01 -0.42108E-01 4000 0.140E+00 0.673E-01 DAV: 3 -0.501208157898E+03 0.66118E-02 -0.10107E-02 3936 0.268E-01 0.319E-01 DAV: 4 -0.501206766583E+03 0.13913E-02 -0.56871E-03 3840 0.196E-01 0.743E-02 DAV: 5 -0.501206817923E+03 -0.51340E-04 -0.85940E-04 4032 0.671E-02 9 F= -.50687089E+03 E0= -.50687089E+03 d E =-.594659E+02 curvature: -0.12 expect dE=-0.186E+01 dE for cont linesearch -0.348E-02 ZBRENT: interpolating opt : 0.0511 next Energy= -506.873990 (dE=-0.595E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.501206096586E+03 0.67000E-03 -0.17348E-01 3584 0.965E-01 0.158E-01 DAV: 2 -0.501206410098E+03 -0.31351E-03 -0.45790E-03 4032 0.147E-01 0.763E-02 DAV: 3 -0.501206325125E+03 0.84973E-04 -0.12804E-04 2400 0.315E-02 10 F= -.50687413E+03 E0= -.50687413E+03 d E =-.594692E+02 curvature: -0.11 expect dE=-0.166E+01 dE for cont linesearch -0.118E-04 trial: gam= 0.01138 g(F)= 0.144E+02 g(S)= 0.719E+00 ort =-0.382E+00 (trialstep = 0.810E+00) search vector abs. value= 0.152E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496888621974E+03 0.43178E+01 -0.13416E+03 3136 0.837E+01 0.144E+01 DAV: 2 -0.499032498726E+03 -0.21439E+01 -0.41175E+01 4032 0.139E+01 0.859E+00 DAV: 3 -0.498440103787E+03 0.59239E+00 -0.42534E+00 3776 0.491E+00 0.331E+00 DAV: 4 -0.498354197471E+03 0.85906E-01 -0.37808E-01 3872 0.164E+00 0.145E+00 DAV: 5 -0.498347303993E+03 0.68935E-02 -0.93142E-02 3840 0.745E-01 0.345E-01 DAV: 6 -0.498346933370E+03 0.37062E-03 -0.10687E-02 3808 0.266E-01 0.229E-01 DAV: 7 -0.498347166996E+03 -0.23363E-03 -0.42540E-03 3840 0.161E-01 0.128E-01 DAV: 8 -0.498346980694E+03 0.18630E-03 -0.95045E-04 4320 0.104E-01 0.529E-02 DAV: 9 -0.498347010444E+03 -0.29750E-04 -0.32034E-04 3584 0.462E-02 11 F= -.50381731E+03 E0= -.50381731E+03 d E =0.305682E+01 trial-energy change: 3.056819 1 .order 3.410854 -12.209448 19.031157 step: 0.3299(harm= 0.3166) dis= 0.05691 next Energy= -509.384091 (dE=-0.251E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.503531607765E+03 -0.51846E+01 -0.47648E+02 3456 0.504E+01 0.103E+01 DAV: 2 -0.503978646907E+03 -0.44704E+00 -0.17631E+01 4032 0.947E+00 0.450E+00 DAV: 3 -0.503804337168E+03 0.17431E+00 -0.66253E-01 3840 0.202E+00 0.233E+00 DAV: 4 -0.503759499545E+03 0.44838E-01 -0.26173E-01 3872 0.127E+00 0.551E-01 DAV: 5 -0.503759003758E+03 0.49579E-03 -0.34550E-02 3904 0.502E-01 0.238E-01 DAV: 6 -0.503758909272E+03 0.94486E-04 -0.60398E-03 3904 0.187E-01 0.154E-01 DAV: 7 -0.503758819110E+03 0.90162E-04 -0.61494E-04 3872 0.765E-02 12 F= -.50934650E+03 E0= -.50934650E+03 d E =-.247237E+01 curvature: -0.16 expect dE=-0.787E+00 dE for cont linesearch -0.629E-03 trial: gam= 0.33369 g(F)= 0.484E+01 g(S)= 0.723E-01 ort =-0.245E+00 (trialstep = 0.714E+00) search vector abs. value= 0.645E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505111843625E+03 -0.13529E+01 -0.48214E+02 3136 0.508E+01 0.684E+00 DAV: 2 -0.505325446439E+03 -0.21360E+00 -0.81414E+00 4032 0.670E+00 0.298E+00 DAV: 3 -0.505217701911E+03 0.10774E+00 -0.30118E-01 3840 0.130E+00 0.151E+00 DAV: 4 -0.505195620895E+03 0.22081E-01 -0.86260E-02 3808 0.803E-01 0.462E-01 DAV: 5 -0.505196466787E+03 -0.84589E-03 -0.15969E-02 3936 0.317E-01 0.199E-01 DAV: 6 -0.505196100433E+03 0.36635E-03 -0.16847E-03 3840 0.115E-01 0.106E-01 DAV: 7 -0.505196031660E+03 0.68773E-04 -0.51932E-04 3840 0.618E-02 13 F= -.51072291E+03 E0= -.51072291E+03 d E =-.137640E+01 trial-energy change: -1.376402 1 .order -1.405848 -3.452492 0.640797 step: 0.5982(harm= 0.6024) dis= 0.04298 next Energy= -510.775071 (dE=-0.143E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505235946004E+03 -0.39846E-01 -0.12701E+01 3328 0.823E+00 0.123E+00 DAV: 2 -0.505241130072E+03 -0.51841E-02 -0.26183E-01 4032 0.115E+00 0.463E-01 DAV: 3 -0.505238467354E+03 0.26627E-02 -0.52118E-03 3872 0.201E-01 0.258E-01 DAV: 4 -0.505237810523E+03 0.65683E-03 -0.49719E-03 3808 0.186E-01 0.606E-02 DAV: 5 -0.505237835499E+03 -0.24976E-04 -0.67685E-04 3712 0.648E-02 14 F= -.51077551E+03 E0= -.51077551E+03 d E =-.142901E+01 curvature: -0.40 expect dE=-0.728E+00 dE for cont linesearch -0.494E-05 trial: gam= 0.35201 g(F)= 0.180E+01 g(S)= 0.152E-01 ort =-0.891E-02 (trialstep = 0.691E+00) search vector abs. value= 0.261E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.504925430084E+03 0.31238E+00 -0.11578E+02 3264 0.266E+01 0.741E+00 DAV: 2 -0.505180271703E+03 -0.25484E+00 -0.33216E+00 4032 0.419E+00 0.281E+00 DAV: 3 -0.505124013683E+03 0.56258E-01 -0.15671E-01 3904 0.123E+00 0.921E-01 DAV: 4 -0.505116184293E+03 0.78294E-02 -0.36342E-02 3968 0.580E-01 0.379E-01 DAV: 5 -0.505114997129E+03 0.11872E-02 -0.75335E-03 4000 0.271E-01 0.204E-01 DAV: 6 -0.505114228243E+03 0.76889E-03 -0.11409E-03 3840 0.154E-01 0.786E-02 DAV: 7 -0.505113792768E+03 0.43547E-03 -0.37079E-04 3712 0.117E-01 0.343E-02 DAV: 8 -0.505113654139E+03 0.13863E-03 -0.52457E-04 3808 0.934E-02 0.330E-02 DAV: 9 -0.505113564279E+03 0.89860E-04 -0.80092E-05 2688 0.670E-02 15 F= -.51063281E+03 E0= -.51063281E+03 d E =0.142700E+00 trial-energy change: 0.142700 1 .order 0.083251 -1.251666 1.418167 step: 0.3012(harm= 0.3239) dis= 0.02191 next Energy= -511.043427 (dE=-0.268E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505449795448E+03 -0.33614E+00 -0.36684E+01 3200 0.150E+01 0.330E+00 DAV: 2 -0.505535271893E+03 -0.85476E-01 -0.11011E+00 4000 0.240E+00 0.189E+00 DAV: 3 -0.505518156163E+03 0.17116E-01 -0.40452E-02 4000 0.618E-01 0.992E-01 DAV: 4 -0.505514080381E+03 0.40758E-02 -0.13513E-02 3840 0.382E-01 0.243E-01 DAV: 5 -0.505513985283E+03 0.95098E-04 -0.33810E-03 4032 0.176E-01 0.110E-01 DAV: 6 -0.505513791255E+03 0.19403E-03 -0.58486E-04 3872 0.771E-02 0.464E-02 DAV: 7 -0.505513690806E+03 0.10045E-03 -0.95092E-05 2720 0.476E-02 0.204E-02 DAV: 8 -0.505513640914E+03 0.49892E-04 -0.79853E-05 2752 0.439E-02 16 F= -.51104279E+03 E0= -.51104279E+03 d E =-.267275E+00 curvature: -0.23 expect dE=-0.666E-01 dE for cont linesearch -0.119E-05 trial: gam= 0.16442 g(F)= 0.219E+00 g(S)= 0.675E-01 ort =-0.365E-02 (trialstep = 0.613E+00) search vector abs. value= 0.356E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505602088694E+03 -0.88398E-01 -0.13565E+01 3136 0.904E+00 0.371E+00 DAV: 2 -0.505560608753E+03 0.41480E-01 -0.40839E-01 4032 0.154E+00 0.159E+00 DAV: 3 -0.505555307123E+03 0.53016E-02 -0.53520E-02 3776 0.510E-01 0.551E-01 DAV: 4 -0.505553889468E+03 0.14177E-02 -0.92386E-03 4000 0.256E-01 0.156E-01 DAV: 5 -0.505553917908E+03 -0.28440E-04 -0.71023E-04 3872 0.675E-02 17 F= -.51111724E+03 E0= -.51111724E+03 d E =-.744517E-01 trial-energy change: -0.074452 1 .order -0.074159 -0.175406 0.027088 step: 0.5310(harm= 0.5310) dis= 0.00893 next Energy= -511.118757 (dE=-0.760E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505561171248E+03 -0.72818E-02 -0.24135E-01 3520 0.121E+00 0.495E-01 DAV: 2 -0.505560386264E+03 0.78498E-03 -0.72862E-03 4032 0.208E-01 0.217E-01 DAV: 3 -0.505560291768E+03 0.94496E-04 -0.10490E-03 3712 0.715E-02 0.759E-02 DAV: 4 -0.505560262871E+03 0.28897E-04 -0.16681E-04 2336 0.354E-02 18 F= -.51111898E+03 E0= -.51111898E+03 d E =-.761922E-01 curvature: -0.33 expect dE=-0.858E-01 dE for cont linesearch -0.720E-06 trial: gam= 0.89356 g(F)= 0.214E+00 g(S)= 0.455E-01 ort = 0.881E-03 (trialstep = 0.389E+00) search vector abs. value= 0.546E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505671559510E+03 -0.11127E+00 -0.70598E+00 3136 0.645E+00 0.217E+00 DAV: 2 -0.505607943453E+03 0.63616E-01 -0.24971E-01 3712 0.119E+00 0.667E-01 DAV: 3 -0.505603723305E+03 0.42201E-02 -0.35369E-02 3840 0.409E-01 0.281E-01 DAV: 4 -0.505603048910E+03 0.67440E-03 -0.28421E-03 3904 0.138E-01 0.157E-01 DAV: 5 -0.505602922508E+03 0.12640E-03 -0.37783E-04 4032 0.600E-02 0.391E-02 DAV: 6 -0.505602914677E+03 0.78307E-05 -0.10485E-04 2272 0.323E-02 19 F= -.51120264E+03 E0= -.51120264E+03 d E =-.836568E-01 trial-energy change: -0.083657 1 .order -0.084032 -0.101433 -0.066631 step: 1.1347(harm= 1.1347) dis= 0.02216 next Energy= -511.266797 (dE=-0.148E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505836912369E+03 -0.23399E+00 -0.25957E+01 3136 0.124E+01 0.420E+00 DAV: 2 -0.505600448390E+03 0.23646E+00 -0.93916E-01 3680 0.230E+00 0.129E+00 DAV: 3 -0.505584897691E+03 0.15551E-01 -0.12938E-01 3840 0.787E-01 0.537E-01 DAV: 4 -0.505582357668E+03 0.25400E-02 -0.10991E-02 3904 0.275E-01 0.296E-01 DAV: 5 -0.505581887328E+03 0.47034E-03 -0.14101E-03 3968 0.118E-01 0.778E-02 DAV: 6 -0.505581847480E+03 0.39848E-04 -0.41038E-04 3936 0.629E-02 20 F= -.51126093E+03 E0= -.51126093E+03 d E =-.141947E+00 curvature: -1.19 expect dE=-0.678E+00 dE for cont linesearch -0.129E-03 trial: gam= 2.24516 g(F)= 0.563E+00 g(S)= 0.740E-02 ort =-0.770E-02 (trialstep = 0.894E-01) search vector abs. value= 0.329E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505626495393E+03 -0.44608E-01 -0.24446E+00 3136 0.380E+00 0.111E+00 DAV: 2 -0.505608606326E+03 0.17889E-01 -0.88297E-02 4000 0.697E-01 0.464E-01 DAV: 3 -0.505606919521E+03 0.16868E-02 -0.75437E-03 3808 0.203E-01 0.151E-01 DAV: 4 -0.505606749613E+03 0.16991E-03 -0.94394E-04 4032 0.842E-02 0.787E-02 DAV: 5 -0.505606731805E+03 0.17808E-04 -0.14002E-04 2496 0.318E-02 21 F= -.51130582E+03 E0= -.51130582E+03 d E =-.448922E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.044892 1 .order -0.045458 -0.049477 -0.041440 step: 0.3575(harm= 0.5502) dis= 0.01683 next Energy= -511.413222 (dE=-0.152E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505813165730E+03 -0.20642E+00 -0.22040E+01 3136 0.114E+01 0.329E+00 DAV: 2 -0.505654723244E+03 0.15844E+00 -0.80367E-01 4000 0.210E+00 0.136E+00 DAV: 3 -0.505639956564E+03 0.14767E-01 -0.66198E-02 3808 0.601E-01 0.454E-01 DAV: 4 -0.505638349239E+03 0.16073E-02 -0.83898E-03 4032 0.253E-01 0.234E-01 DAV: 5 -0.505638169638E+03 0.17960E-03 -0.13731E-03 3808 0.933E-02 0.182E-01 DAV: 6 -0.505638186002E+03 -0.16364E-04 -0.29295E-04 3168 0.421E-02 22 F= -.51139763E+03 E0= -.51139763E+03 d E =-.136704E+00 curvature: -1.35 expect dE=-0.285E+00 dE for cont linesearch -0.249E-01 ZBRENT: increasing intervall opt : 0.8938 next Energy= -511.413464 (dE=-0.153E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506200962579E+03 -0.56279E+00 -0.88177E+01 3136 0.229E+01 0.659E+00 DAV: 2 -0.505568418214E+03 0.63254E+00 -0.33317E+00 3904 0.425E+00 0.265E+00 DAV: 3 -0.505510145797E+03 0.58272E-01 -0.26080E-01 3808 0.120E+00 0.916E-01 DAV: 4 -0.505503412279E+03 0.67335E-02 -0.34161E-02 4000 0.522E-01 0.477E-01 DAV: 5 -0.505502738871E+03 0.67341E-03 -0.56527E-03 3808 0.190E-01 0.388E-01 DAV: 6 -0.505502795673E+03 -0.56802E-04 -0.12417E-03 3808 0.907E-02 0.192E-01 DAV: 7 -0.505502651311E+03 0.14436E-03 -0.91774E-04 3872 0.716E-02 0.463E-02 DAV: 8 -0.505502650346E+03 0.96497E-06 -0.12702E-04 2240 0.309E-02 23 F= -.51138418E+03 E0= -.51138418E+03 d E =-.123253E+00 curvature: -0.86 expect dE=-0.403E+00 dE for cont linesearch -0.198E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6107 next Energy= -511.428847 (dE=-0.168E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505799518835E+03 -0.29687E+00 -0.24606E+01 3136 0.120E+01 0.344E+00 DAV: 2 -0.505626926919E+03 0.17259E+00 -0.83350E-01 3872 0.217E+00 0.138E+00 DAV: 3 -0.505609116344E+03 0.17811E-01 -0.81244E-02 3808 0.673E-01 0.406E-01 DAV: 4 -0.505607662220E+03 0.14541E-02 -0.92562E-03 3968 0.263E-01 0.229E-01 DAV: 5 -0.505607405269E+03 0.25695E-03 -0.14956E-03 3808 0.936E-02 0.163E-01 DAV: 6 -0.505607359105E+03 0.46164E-04 -0.28669E-04 3040 0.411E-02 24 F= -.51142425E+03 E0= -.51142425E+03 d E =-.163326E+00 curvature: -1.35 expect dE=-0.304E+00 dE for cont linesearch -0.252E-03 trial: gam= 0.24833 g(F)= 0.206E+00 g(S)= 0.193E-01 ort =-0.248E-01 (trialstep = 0.194E+00) search vector abs. value= 0.416E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505631883892E+03 -0.24479E-01 -0.19895E+00 3200 0.347E+00 0.892E-01 DAV: 2 -0.505632924826E+03 -0.10409E-02 -0.56412E-02 4000 0.564E-01 0.404E-01 DAV: 3 -0.505631966374E+03 0.95845E-03 -0.27481E-03 3872 0.149E-01 0.144E-01 DAV: 4 -0.505631890981E+03 0.75393E-04 -0.67920E-04 3904 0.724E-02 25 F= -.51145337E+03 E0= -.51145337E+03 d E =-.291220E-01 trial-energy change: -0.029122 1 .order -0.028846 -0.042483 -0.015210 step: 0.3016(harm= 0.3016) dis= 0.00618 next Energy= -511.457338 (dE=-0.331E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505633771780E+03 -0.18054E-02 -0.61773E-01 3328 0.193E+00 0.507E-01 DAV: 2 -0.505634140925E+03 -0.36915E-03 -0.17489E-02 4032 0.314E-01 0.223E-01 DAV: 3 -0.505633849086E+03 0.29184E-03 -0.85109E-04 3872 0.844E-02 0.772E-02 DAV: 4 -0.505633824140E+03 0.24945E-04 -0.19017E-04 3072 0.420E-02 26 F= -.51145787E+03 E0= -.51145787E+03 d E =-.336149E-01 curvature: -0.29 expect dE=-0.216E-01 dE for cont linesearch -0.593E-05 trial: gam= 0.30988 g(F)= 0.738E-01 g(S)= 0.170E-02 ort = 0.294E-02 (trialstep = 0.215E+00) search vector abs. value= 0.117E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505648356089E+03 -0.14507E-01 -0.61661E-01 3328 0.192E+00 0.268E-01 DAV: 2 -0.505649051503E+03 -0.69541E-03 -0.11182E-02 3840 0.264E-01 0.103E-01 DAV: 3 -0.505648934879E+03 0.11662E-03 -0.45244E-04 3936 0.569E-02 0.592E-02 DAV: 4 -0.505648900586E+03 0.34292E-04 -0.16513E-04 2368 0.383E-02 27 F= -.51147293E+03 E0= -.51147293E+03 d E =-.150668E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.015067 1 .order -0.014966 -0.016449 -0.013483 step: 0.8610(harm= 1.1936) dis= 0.00927 next Energy= -511.503475 (dE=-0.456E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505671920844E+03 -0.22986E-01 -0.55473E+00 3200 0.575E+00 0.809E-01 DAV: 2 -0.505677869669E+03 -0.59488E-02 -0.99824E-02 3840 0.792E-01 0.307E-01 DAV: 3 -0.505676814260E+03 0.10554E-02 -0.41077E-03 3936 0.172E-01 0.177E-01 DAV: 4 -0.505676481752E+03 0.33251E-03 -0.16164E-03 3872 0.120E-01 0.628E-02 DAV: 5 -0.505676444156E+03 0.37596E-04 -0.23744E-04 3296 0.621E-02 28 F= -.51150053E+03 E0= -.51150053E+03 d E =-.426626E-01 curvature: -0.81 expect dE=-0.312E-01 dE for cont linesearch -0.347E-02 ZBRENT: increasing intervall opt : 2.1525 next Energy= -511.477565 (dE=-0.197E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505633953890E+03 0.42528E-01 -0.22203E+01 3136 0.115E+01 0.163E+00 DAV: 2 -0.505657905057E+03 -0.23951E-01 -0.39978E-01 3840 0.158E+00 0.608E-01 DAV: 3 -0.505653648490E+03 0.42566E-02 -0.15895E-02 3936 0.342E-01 0.349E-01 DAV: 4 -0.505652319781E+03 0.13287E-02 -0.61565E-03 3840 0.235E-01 0.128E-01 DAV: 5 -0.505652172823E+03 0.14696E-03 -0.96537E-04 4128 0.124E-01 0.613E-02 DAV: 6 -0.505652152648E+03 0.20174E-04 -0.35602E-04 3840 0.578E-02 29 F= -.51147671E+03 E0= -.51147671E+03 d E =-.188450E-01 curvature: 5.35 expect dE= 0.147E+01 dE for cont linesearch 0.159E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.2164 next Energy= -511.504515 (dE=-0.466E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505670849853E+03 -0.18677E-01 -0.11660E+01 3136 0.833E+00 0.114E+00 DAV: 2 -0.505683329880E+03 -0.12480E-01 -0.21179E-01 3840 0.115E+00 0.451E-01 DAV: 3 -0.505681049981E+03 0.22799E-02 -0.88971E-03 3936 0.249E-01 0.267E-01 DAV: 4 -0.505680356912E+03 0.69307E-03 -0.34303E-03 3808 0.170E-01 0.926E-02 DAV: 5 -0.505680292264E+03 0.64648E-04 -0.48149E-04 3872 0.858E-02 30 F= -.51150446E+03 E0= -.51150446E+03 d E =-.465941E-01 curvature: -0.13 expect dE=-0.940E-02 dE for cont linesearch -0.104E-06 trial: gam= 0.99874 g(F)= 0.689E-01 g(S)= 0.123E-02 ort =-0.301E-03 (trialstep = 0.261E+00) search vector abs. value= 0.187E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505693582135E+03 -0.13225E-01 -0.13639E+00 3200 0.280E+00 0.410E-01 DAV: 2 -0.505695972580E+03 -0.23904E-02 -0.29095E-02 4032 0.398E-01 0.197E-01 DAV: 3 -0.505695607106E+03 0.36547E-03 -0.61131E-04 3936 0.782E-02 0.101E-01 DAV: 4 -0.505695504808E+03 0.10230E-03 -0.37320E-04 3840 0.602E-02 0.262E-02 DAV: 5 -0.505695502260E+03 0.25489E-05 -0.78338E-05 2240 0.283E-02 31 F= -.51151732E+03 E0= -.51151732E+03 d E =-.128568E-01 trial-energy change: -0.012857 1 .order -0.012873 -0.018246 -0.007501 step: 0.4436(harm= 0.4436) dis= 0.00641 next Energy= -511.519952 (dE=-0.155E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505698839586E+03 -0.33348E-02 -0.66606E-01 3264 0.196E+00 0.303E-01 DAV: 2 -0.505700063972E+03 -0.12244E-02 -0.14493E-02 4032 0.279E-01 0.139E-01 DAV: 3 -0.505699892635E+03 0.17134E-03 -0.30544E-04 3648 0.567E-02 0.676E-02 DAV: 4 -0.505699854946E+03 0.37689E-04 -0.16951E-04 2560 0.405E-02 32 F= -.51152004E+03 E0= -.51152004E+03 d E =-.155838E-01 curvature: -0.59 expect dE=-0.220E-01 dE for cont linesearch -0.533E-06 trial: gam= 0.50632 g(F)= 0.358E-01 g(S)= 0.142E-02 ort = 0.410E-03 (trialstep = 0.298E+00) search vector abs. value= 0.854E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505712642771E+03 -0.12750E-01 -0.83271E-01 3264 0.222E+00 0.385E-01 DAV: 2 -0.505713639882E+03 -0.99711E-03 -0.16234E-02 3872 0.303E-01 0.126E-01 DAV: 3 -0.505713457468E+03 0.18241E-03 -0.38545E-04 4032 0.570E-02 0.664E-02 DAV: 4 -0.505713416722E+03 0.40746E-04 -0.22941E-04 2912 0.436E-02 33 F= -.51152953E+03 E0= -.51152953E+03 d E =-.948148E-02 trial-energy change: -0.009481 1 .order -0.009332 -0.011139 -0.007525 step: 0.9176(harm= 0.9176) dis= 0.00796 next Energy= -511.537211 (dE=-0.172E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505727303235E+03 -0.13846E-01 -0.36159E+00 3136 0.462E+00 0.814E-01 DAV: 2 -0.505731613725E+03 -0.43105E-02 -0.69957E-02 3904 0.630E-01 0.264E-01 DAV: 3 -0.505730823263E+03 0.79046E-03 -0.16972E-03 4032 0.119E-01 0.136E-01 DAV: 4 -0.505730664775E+03 0.15849E-03 -0.10292E-03 3840 0.906E-02 0.400E-02 DAV: 5 -0.505730668920E+03 -0.41448E-05 -0.13253E-04 2272 0.348E-02 34 F= -.51153831E+03 E0= -.51153831E+03 d E =-.182664E-01 curvature: -1.05 expect dE=-0.399E-01 dE for cont linesearch -0.439E-04 trial: gam= 0.99952 g(F)= 0.368E-01 g(S)= 0.130E-02 ort = 0.189E-02 (trialstep = 0.283E+00) search vector abs. value= 0.127E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505740962429E+03 -0.10298E-01 -0.11165E+00 3200 0.256E+00 0.340E-01 DAV: 2 -0.505742382295E+03 -0.14199E-02 -0.22701E-02 4032 0.363E-01 0.165E-01 DAV: 3 -0.505742152116E+03 0.23018E-03 -0.69380E-04 4000 0.753E-02 0.969E-02 DAV: 4 -0.505742079298E+03 0.72818E-04 -0.29438E-04 3456 0.502E-02 35 F= -.51154592E+03 E0= -.51154592E+03 d E =-.760967E-02 trial-energy change: -0.007610 1 .order -0.007472 -0.011324 -0.003621 step: 0.4162(harm= 0.4162) dis= 0.00527 next Energy= -511.546634 (dE=-0.832E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505744617726E+03 -0.24656E-02 -0.24641E-01 3328 0.120E+00 0.165E-01 DAV: 2 -0.505744917723E+03 -0.30000E-03 -0.49933E-03 4032 0.171E-01 0.793E-02 DAV: 3 -0.505744868608E+03 0.49115E-04 -0.15438E-04 2496 0.368E-02 36 F= -.51154692E+03 E0= -.51154692E+03 d E =-.861192E-02 curvature: -0.66 expect dE=-0.755E-02 dE for cont linesearch -0.147E-04 trial: gam= 0.33554 g(F)= 0.103E-01 g(S)= 0.108E-02 ort = 0.168E-02 (trialstep = 0.310E+00) search vector abs. value= 0.269E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505747845229E+03 -0.29275E-02 -0.25039E-01 3264 0.121E+00 0.156E-01 DAV: 2 -0.505748146155E+03 -0.30093E-03 -0.46245E-03 3936 0.164E-01 0.993E-02 DAV: 3 -0.505748078452E+03 0.67704E-04 -0.10136E-04 2464 0.306E-02 37 F= -.51155003E+03 E0= -.51155003E+03 d E =-.310955E-02 trial-energy change: -0.003110 1 .order -0.003191 -0.003705 -0.002676 step: 1.1149(harm= 1.1149) dis= 0.00589 next Energy= -511.553591 (dE=-0.667E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505749439834E+03 -0.12937E-02 -0.16926E+00 3136 0.314E+00 0.397E-01 DAV: 2 -0.505751494184E+03 -0.20544E-02 -0.31348E-02 3936 0.428E-01 0.248E-01 DAV: 3 -0.505751063834E+03 0.43035E-03 -0.77409E-04 4000 0.807E-02 0.149E-01 DAV: 4 -0.505750884386E+03 0.17945E-03 -0.59863E-04 3840 0.704E-02 0.338E-02 DAV: 5 -0.505750886198E+03 -0.18121E-05 -0.10391E-04 2240 0.318E-02 38 F= -.51155259E+03 E0= -.51155259E+03 d E =-.566519E-02 curvature: -1.25 expect dE=-0.394E-01 dE for cont linesearch -0.149E-03 trial: gam= 2.94282 g(F)= 0.303E-01 g(S)= 0.119E-02 ort =-0.179E-02 (trialstep = 0.499E-01) search vector abs. value= 0.254E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505752051314E+03 -0.11669E-02 -0.38653E-02 3456 0.479E-01 0.684E-02 DAV: 2 -0.505752089537E+03 -0.38222E-04 -0.65592E-04 3840 0.613E-02 39 F= -.51155386E+03 E0= -.51155386E+03 d E =-.127021E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001270 1 .order -0.001267 -0.001309 -0.001226 step: 0.1995(harm= 0.7836) dis= 0.00348 next Energy= -511.562875 (dE=-0.103E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505754828492E+03 -0.27772E-02 -0.34388E-01 3136 0.143E+00 0.212E-01 DAV: 2 -0.505755048524E+03 -0.22003E-03 -0.54104E-03 3840 0.178E-01 0.107E-01 DAV: 3 -0.505754913398E+03 0.13513E-03 -0.19187E-04 2688 0.428E-02 0.506E-02 DAV: 4 -0.505754888567E+03 0.24830E-04 -0.11108E-04 2240 0.298E-02 40 F= -.51155686E+03 E0= -.51155686E+03 d E =-.427560E-02 curvature: -1.39 expect dE=-0.287E-01 dE for cont linesearch -0.141E-02 ZBRENT: increasing intervall opt : 0.4986 next Energy= -511.559113 (dE=-0.653E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505756520518E+03 -0.16071E-02 -0.13832E+00 3136 0.287E+00 0.407E-01 DAV: 2 -0.505757653754E+03 -0.11332E-02 -0.22401E-02 3840 0.362E-01 0.199E-01 DAV: 3 -0.505757200793E+03 0.45296E-03 -0.75572E-04 3968 0.813E-02 0.959E-02 DAV: 4 -0.505757098095E+03 0.10270E-03 -0.29034E-04 3136 0.499E-02 0.273E-02 DAV: 5 -0.505757099880E+03 -0.17842E-05 -0.52044E-05 2240 0.214E-02 41 F= -.51155951E+03 E0= -.51155951E+03 d E =-.692564E-02 curvature: -2.21 expect dE=-0.350E-01 dE for cont linesearch -0.139E-04 trial: gam= 0.04191 g(F)= 0.142E-01 g(S)= 0.162E-02 ort = 0.126E-02 (trialstep = 0.140E+00) search vector abs. value= 0.163E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505757512502E+03 -0.41441E-03 -0.44507E-02 3456 0.518E-01 0.143E-01 DAV: 2 -0.505757490324E+03 0.22177E-04 -0.11410E-03 4032 0.839E-02 0.722E-02 DAV: 3 -0.505757476252E+03 0.14072E-04 -0.97332E-05 2240 0.252E-02 42 F= -.51156144E+03 E0= -.51156144E+03 d E =-.193017E-02 trial-energy change: -0.001930 1 .order -0.001917 -0.002213 -0.001622 step: 0.5227(harm= 0.5227) dis= 0.00219 next Energy= -511.563655 (dE=-0.414E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505755855542E+03 0.16348E-02 -0.33407E-01 3136 0.142E+00 0.401E-01 DAV: 2 -0.505755678278E+03 0.17726E-03 -0.85947E-03 4032 0.229E-01 0.204E-01 DAV: 3 -0.505755572958E+03 0.10532E-03 -0.79411E-04 3776 0.692E-02 0.792E-02 DAV: 4 -0.505755550869E+03 0.22089E-04 -0.11730E-04 2336 0.345E-02 43 F= -.51156379E+03 E0= -.51156379E+03 d E =-.427250E-02 curvature: -0.27 expect dE=-0.335E-02 dE for cont linesearch -0.261E-05 trial: gam= 0.76572 g(F)= 0.109E-01 g(S)= 0.148E-02 ort = 0.398E-03 (trialstep = 0.156E+00) search vector abs. value= 0.226E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505754461950E+03 0.11110E-02 -0.56407E-02 3136 0.586E-01 0.150E-01 DAV: 2 -0.505754288833E+03 0.17312E-03 -0.15021E-03 4000 0.932E-02 0.518E-02 DAV: 3 -0.505754263026E+03 0.25807E-04 -0.93658E-05 2240 0.254E-02 44 F= -.51156555E+03 E0= -.51156555E+03 d E =-.176291E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001763 1 .order -0.001777 -0.001989 -0.001566 step: 0.6253(harm= 0.7362) dis= 0.00232 next Energy= -511.568468 (dE=-0.468E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505749563576E+03 0.47253E-02 -0.50578E-01 3136 0.175E+00 0.450E-01 DAV: 2 -0.505748030845E+03 0.15327E-02 -0.13142E-02 4032 0.275E-01 0.159E-01 DAV: 3 -0.505747797534E+03 0.23331E-03 -0.91443E-04 3840 0.765E-02 0.725E-02 DAV: 4 -0.505747764354E+03 0.33180E-04 -0.16462E-04 2528 0.380E-02 45 F= -.51156821E+03 E0= -.51156821E+03 d E =-.442815E-02 curvature: -0.63 expect dE=-0.631E-02 dE for cont linesearch -0.683E-04 trial: gam= 0.72027 g(F)= 0.981E-02 g(S)= 0.195E-03 ort = 0.157E-02 (trialstep = 0.236E+00) search vector abs. value= 0.240E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505746250360E+03 0.15472E-02 -0.13073E-01 3136 0.898E-01 0.226E-01 DAV: 2 -0.505746061462E+03 0.18890E-03 -0.38793E-03 4000 0.145E-01 0.133E-01 DAV: 3 -0.505745994829E+03 0.66633E-04 -0.13855E-04 2688 0.369E-02 46 F= -.51157031E+03 E0= -.51157031E+03 d E =-.209471E-02 trial-energy change: -0.002095 1 .order -0.002151 -0.002625 -0.001678 step: 0.6536(harm= 0.6536) dis= 0.00296 next Energy= -511.571853 (dE=-0.364E-02) reached required accuracy - stopping structural energy minimisation