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 0.225011952456E+04 0.22501E+04 -0.19296E+05 3136 0.166E+03 DAV: 2 -0.380803693092E+03 -0.26309E+04 -0.25511E+04 4000 0.334E+02 DAV: 3 -0.557488382655E+03 -0.17668E+03 -0.17573E+03 3840 0.911E+01 DAV: 4 -0.559753978220E+03 -0.22656E+01 -0.22575E+01 4000 0.111E+01 DAV: 5 -0.559791887716E+03 -0.37909E-01 -0.37885E-01 3808 0.140E+00 0.915E+01 DAV: 6 -0.506010008651E+03 0.53782E+02 -0.18725E+02 3808 0.301E+01 0.401E+01 DAV: 7 -0.505890546129E+03 0.11946E+00 -0.11398E+01 3808 0.733E+00 0.189E+01 DAV: 8 -0.505692082619E+03 0.19846E+00 -0.80507E-01 3840 0.242E+00 0.286E+00 DAV: 9 -0.505706118133E+03 -0.14036E-01 -0.66798E-02 3776 0.651E-01 0.100E+00 DAV: 10 -0.505718080617E+03 -0.11962E-01 -0.13029E-02 3648 0.345E-01 0.280E-01 DAV: 11 -0.505720432383E+03 -0.23518E-02 -0.30551E-03 3744 0.190E-01 0.844E-02 DAV: 12 -0.505720747692E+03 -0.31531E-03 -0.51068E-04 3680 0.654E-02 0.486E-02 DAV: 13 -0.505720857283E+03 -0.10959E-03 -0.11642E-04 3712 0.323E-02 0.306E-02 DAV: 14 -0.505720872994E+03 -0.15710E-04 -0.39454E-05 3456 0.290E-02 0.672E-03 DAV: 15 -0.505720873165E+03 -0.17155E-06 -0.23070E-05 3712 0.169E-02 1 F= -.51157479E+03 E0= -.51157479E+03 d E =-.511575E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.126E-02 g(S)= 0.269E-03 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.153E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505718245889E+03 0.26271E-02 -0.22517E-01 3584 0.116E+00 0.398E-01 DAV: 2 -0.505718185993E+03 0.59896E-04 -0.59837E-03 3840 0.184E-01 0.932E-02 DAV: 3 -0.505718083299E+03 0.10269E-03 -0.39483E-04 4000 0.508E-02 0.413E-02 DAV: 4 -0.505718066628E+03 0.16671E-04 -0.72135E-05 3808 0.242E-02 0.215E-02 DAV: 5 -0.505718065232E+03 0.13962E-05 -0.88972E-06 2464 0.106E-02 2 F= -.51157550E+03 E0= -.51157550E+03 d E =-.709919E-03 trial-energy change: -0.000710 1 .order -0.000730 -0.001525 0.000065 step: 0.9591(harm= 0.9591) dis= 0.00150 next Energy= -511.575522 (dE=-0.731E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505718210846E+03 -0.14422E-03 -0.38173E-04 3584 0.478E-02 0.136E-02 DAV: 2 -0.505718210198E+03 0.64769E-06 -0.98829E-06 2720 0.859E-03 3 F= -.51157550E+03 E0= -.51157550E+03 d E =-.710927E-03 curvature: -0.48 expect dE=-0.110E-02 dE for cont linesearch -0.386E-06 trial: gam= 1.52826 g(F)= 0.224E-02 g(S)= 0.588E-04 ort =-0.350E-04 (trialstep = 0.263E+00) search vector abs. value= 0.575E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505717294575E+03 0.91627E-03 -0.41774E-02 3584 0.501E-01 0.107E-01 DAV: 2 -0.505717234695E+03 0.59879E-04 -0.10250E-03 3840 0.810E-02 0.421E-02 DAV: 3 -0.505717217298E+03 0.17397E-04 -0.76244E-05 3936 0.219E-02 0.171E-02 DAV: 4 -0.505717214252E+03 0.30464E-05 -0.93183E-06 2464 0.957E-03 4 F= -.51157594E+03 E0= -.51157594E+03 d E =-.441218E-03 trial-energy change: -0.000441 1 .order -0.000443 -0.000590 -0.000297 step: 0.5297(harm= 0.5297) dis= 0.00132 next Energy= -511.576096 (dE=-0.594E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505715965089E+03 0.12522E-02 -0.42656E-02 3584 0.507E-01 0.110E-01 DAV: 2 -0.505715902223E+03 0.62866E-04 -0.10521E-03 3840 0.822E-02 0.437E-02 DAV: 3 -0.505715882600E+03 0.19623E-04 -0.77593E-05 3936 0.227E-02 0.179E-02 DAV: 4 -0.505715878683E+03 0.39172E-05 -0.95001E-06 2560 0.105E-02 5 F= -.51157606E+03 E0= -.51157606E+03 d E =-.562260E-03 curvature: -0.68 expect dE=-0.106E-02 dE for cont linesearch -0.805E-06 trial: gam= 0.71067 g(F)= 0.147E-02 g(S)= 0.829E-04 ort =-0.826E-04 (trialstep = 0.316E+00) search vector abs. value= 0.434E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505714579656E+03 0.13029E-02 -0.42324E-02 3520 0.494E-01 0.978E-02 DAV: 2 -0.505714527898E+03 0.51758E-04 -0.96835E-04 3904 0.738E-02 0.351E-02 DAV: 3 -0.505714512374E+03 0.15524E-04 -0.63736E-05 3808 0.191E-02 0.156E-02 DAV: 4 -0.505714510944E+03 0.14300E-05 -0.71805E-06 2272 0.805E-03 6 F= -.51157649E+03 E0= -.51157649E+03 d E =-.424374E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000424 1 .order -0.000428 -0.000473 -0.000383 step: 1.2654(harm= 1.6578) dis= 0.00221 next Energy= -511.577303 (dE=-0.124E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505710475706E+03 0.40367E-02 -0.38129E-01 3328 0.148E+00 0.294E-01 DAV: 2 -0.505709999743E+03 0.47596E-03 -0.87195E-03 3936 0.221E-01 0.106E-01 DAV: 3 -0.505709859226E+03 0.14052E-03 -0.57334E-04 3808 0.579E-02 0.477E-02 DAV: 4 -0.505709842801E+03 0.16425E-04 -0.74475E-05 3904 0.251E-02 0.247E-02 DAV: 5 -0.505709842291E+03 0.50915E-06 -0.13441E-05 2688 0.123E-02 7 F= -.51157720E+03 E0= -.51157720E+03 d E =-.113581E-02 curvature: -2.20 expect dE=-0.842E-02 dE for cont linesearch -0.445E-04 trial: gam= 2.15149 g(F)= 0.382E-02 g(S)= 0.113E-04 ort = 0.296E-03 (trialstep = 0.872E-01) search vector abs. value= 0.252E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505709109714E+03 0.73309E-03 -0.18309E-02 3520 0.326E-01 0.549E-02 DAV: 2 -0.505709100829E+03 0.88846E-05 -0.38290E-04 3904 0.463E-02 0.216E-02 DAV: 3 -0.505709094945E+03 0.58839E-05 -0.22095E-05 2976 0.119E-02 8 F= -.51157757E+03 E0= -.51157757E+03 d E =-.369040E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000369 1 .order -0.000367 -0.000389 -0.000344 step: 0.3488(harm= 0.7550) dis= 0.00164 next Energy= -511.578885 (dE=-0.169E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505706730292E+03 0.23705E-02 -0.16400E-01 3328 0.975E-01 0.167E-01 DAV: 2 -0.505706630261E+03 0.10003E-03 -0.33924E-03 3936 0.138E-01 0.656E-02 DAV: 3 -0.505706576915E+03 0.53347E-04 -0.21586E-04 3872 0.361E-02 0.278E-02 DAV: 4 -0.505706571607E+03 0.53071E-05 -0.28834E-05 3776 0.145E-02 9 F= -.51157840E+03 E0= -.51157840E+03 d E =-.119629E-02 curvature: -1.34 expect dE=-0.121E-02 dE for cont linesearch -0.313E-03 ZBRENT: increasing intervall opt : 0.8721 next Energy= -511.578866 (dE=-0.167E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505700879645E+03 0.56973E-02 -0.65583E-01 3136 0.195E+00 0.331E-01 DAV: 2 -0.505700506118E+03 0.37353E-03 -0.13669E-02 3904 0.277E-01 0.129E-01 DAV: 3 -0.505700301802E+03 0.20432E-03 -0.83454E-04 3872 0.712E-02 0.547E-02 DAV: 4 -0.505700279552E+03 0.22250E-04 -0.11203E-04 3936 0.289E-02 0.265E-02 DAV: 5 -0.505700278539E+03 0.10133E-05 -0.15683E-05 2592 0.130E-02 10 F= -.51157881E+03 E0= -.51157881E+03 d E =-.161098E-02 curvature: -2.02 expect dE=-0.103E-01 dE for cont linesearch -0.532E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7403 next Energy= -511.578865 (dE=-0.166E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505702060020E+03 -0.17805E-02 -0.41604E-02 3328 0.491E-01 0.833E-02 DAV: 2 -0.505702033448E+03 0.26573E-04 -0.86948E-04 3840 0.701E-02 0.326E-02 DAV: 3 -0.505702021532E+03 0.11916E-04 -0.55057E-05 3872 0.182E-02 0.140E-02 DAV: 4 -0.505702019980E+03 0.15516E-05 -0.67183E-06 2240 0.719E-03 11 F= -.51157886E+03 E0= -.51157886E+03 d E =-.166266E-02 curvature: -2.04 expect dE=-0.630E-02 dE for cont linesearch -0.276E-06 trial: gam= 1.24734 g(F)= 0.282E-02 g(S)= 0.273E-03 ort = 0.585E-04 (trialstep = 0.129E+00) search vector abs. value= 0.424E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505700829737E+03 0.11918E-02 -0.72973E-02 3264 0.645E-01 0.975E-02 DAV: 2 -0.505700852344E+03 -0.22607E-04 -0.14687E-03 3840 0.905E-02 0.401E-02 DAV: 3 -0.505700831770E+03 0.20573E-04 -0.55954E-05 3968 0.197E-02 0.178E-02 DAV: 4 -0.505700828913E+03 0.28571E-05 -0.10752E-05 2304 0.945E-03 12 F= -.51157923E+03 E0= -.51157923E+03 d E =-.363496E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000363 1 .order -0.000365 -0.000410 -0.000321 step: 0.5173(harm= 0.5951) dis= 0.00298 next Energy= -511.579805 (dE=-0.943E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505696769040E+03 0.40627E-02 -0.65489E-01 3136 0.193E+00 0.295E-01 DAV: 2 -0.505696966558E+03 -0.19752E-03 -0.13074E-02 3840 0.270E-01 0.121E-01 DAV: 3 -0.505696792748E+03 0.17381E-03 -0.50052E-04 3968 0.588E-02 0.534E-02 DAV: 4 -0.505696768920E+03 0.23828E-04 -0.10599E-04 3904 0.284E-02 0.224E-02 DAV: 5 -0.505696769892E+03 -0.97224E-06 -0.15345E-05 2592 0.122E-02 13 F= -.51157984E+03 E0= -.51157984E+03 d E =-.973982E-03 curvature: -3.88 expect dE=-0.916E-02 dE for cont linesearch -0.299E-04 ZBRENT: extrapolating opt : 0.6336 next Energy= -511.579870 (dE=-0.101E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505695409043E+03 0.13599E-02 -0.59161E-02 3200 0.580E-01 0.899E-02 DAV: 2 -0.505695431003E+03 -0.21960E-04 -0.11879E-03 3840 0.812E-02 0.371E-02 DAV: 3 -0.505695415163E+03 0.15840E-04 -0.44842E-05 3936 0.177E-02 0.160E-02 DAV: 4 -0.505695413400E+03 0.17622E-05 -0.86865E-06 2272 0.852E-03 14 F= -.51157988E+03 E0= -.51157988E+03 d E =-.101963E-02 curvature: -4.32 expect dE=-0.126E-01 dE for cont linesearch -0.946E-06 trial: gam= 0.63439 g(F)= 0.272E-02 g(S)= 0.199E-03 ort = 0.965E-04 (trialstep = 0.230E+00) search vector abs. value= 0.201E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505695095481E+03 0.31968E-03 -0.11736E-01 3200 0.810E-01 0.986E-02 DAV: 2 -0.505695248146E+03 -0.15266E-03 -0.22924E-03 3840 0.112E-01 0.467E-02 DAV: 3 -0.505695226691E+03 0.21456E-04 -0.51093E-05 3872 0.199E-02 0.225E-02 DAV: 4 -0.505695222575E+03 0.41155E-05 -0.16060E-05 2432 0.123E-02 15 F= -.51158047E+03 E0= -.51158047E+03 d E =-.591908E-03 trial-energy change: -0.000592 1 .order -0.000578 -0.000686 -0.000470 step: 0.7288(harm= 0.7288) dis= 0.00330 next Energy= -511.580969 (dE=-0.109E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505693492200E+03 0.17345E-02 -0.55132E-01 3136 0.175E+00 0.213E-01 DAV: 2 -0.505694209137E+03 -0.71694E-03 -0.10813E-02 3840 0.243E-01 0.100E-01 DAV: 3 -0.505694108547E+03 0.10059E-03 -0.23807E-04 3872 0.431E-02 0.486E-02 DAV: 4 -0.505694088314E+03 0.20233E-04 -0.83387E-05 3936 0.269E-02 0.144E-02 DAV: 5 -0.505694090207E+03 -0.18930E-05 -0.14042E-05 2240 0.108E-02 16 F= -.51158104E+03 E0= -.51158104E+03 d E =-.115935E-02 curvature: -2.46 expect dE=-0.113E-01 dE for cont linesearch -0.126E-05 trial: gam= 1.56263 g(F)= 0.448E-02 g(S)= 0.111E-03 ort = 0.101E-03 (trialstep = 0.123E+00) search vector abs. value= 0.540E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505694004203E+03 0.84111E-04 -0.91987E-02 3200 0.717E-01 0.839E-02 DAV: 2 -0.505694138176E+03 -0.13397E-03 -0.17292E-03 3808 0.966E-02 0.384E-02 DAV: 3 -0.505694123651E+03 0.14525E-04 -0.29461E-05 3552 0.156E-02 0.209E-02 DAV: 4 -0.505694120095E+03 0.35560E-05 -0.18886E-05 2624 0.124E-02 17 F= -.51158161E+03 E0= -.51158161E+03 d E =-.564135E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000564 1 .order -0.000546 -0.000583 -0.000509 step: 0.4914(harm= 0.9667) dis= 0.00348 next Energy= -511.583335 (dE=-0.229E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505692851728E+03 0.12719E-02 -0.82694E-01 3136 0.215E+00 0.251E-01 DAV: 2 -0.505694022788E+03 -0.11711E-02 -0.15426E-02 3808 0.289E-01 0.116E-01 DAV: 3 -0.505693888690E+03 0.13410E-03 -0.27811E-04 3936 0.472E-02 0.629E-02 DAV: 4 -0.505693854418E+03 0.34272E-04 -0.16951E-04 3808 0.363E-02 0.149E-02 DAV: 5 -0.505693855361E+03 -0.94246E-06 -0.22307E-05 2944 0.145E-02 18 F= -.51158295E+03 E0= -.51158295E+03 d E =-.190840E-02 curvature: -3.76 expect dE=-0.944E-02 dE for cont linesearch -0.589E-03 ZBRENT: increasing intervall opt : 1.2285 next Energy= -511.584187 (dE=-0.315E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505687690263E+03 0.61642E-02 -0.33057E+00 3136 0.430E+00 0.503E-01 DAV: 2 -0.505692386692E+03 -0.46964E-02 -0.61836E-02 3808 0.578E-01 0.231E-01 DAV: 3 -0.505691850184E+03 0.53651E-03 -0.10867E-03 3904 0.937E-02 0.126E-01 DAV: 4 -0.505691712883E+03 0.13730E-03 -0.68641E-04 3840 0.729E-02 0.294E-02 DAV: 5 -0.505691716336E+03 -0.34524E-05 -0.92523E-05 3840 0.292E-02 19 F= -.51158406E+03 E0= -.51158406E+03 d E =-.301543E-02 curvature: -7.89 expect dE=-0.529E-01 dE for cont linesearch -0.697E-06 trial: gam= 1.55636 g(F)= 0.626E-02 g(S)= 0.437E-03 ort = 0.691E-04 (trialstep = 0.135E+00) search vector abs. value= 0.138E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505691799002E+03 -0.86118E-04 -0.28865E-01 3136 0.127E+00 0.137E-01 DAV: 2 -0.505692255503E+03 -0.45650E-03 -0.54966E-03 3808 0.170E-01 0.696E-02 DAV: 3 -0.505692206321E+03 0.49182E-04 -0.77010E-05 3808 0.273E-02 0.370E-02 DAV: 4 -0.505692196043E+03 0.10278E-04 -0.65769E-05 3840 0.217E-02 0.909E-03 DAV: 5 -0.505692196219E+03 -0.17623E-06 -0.82512E-06 2240 0.940E-03 20 F= -.51158484E+03 E0= -.51158484E+03 d E =-.779105E-03 trial-energy change: -0.000779 1 .order -0.000773 -0.000918 -0.000629 step: 0.4282(harm= 0.4282) dis= 0.00448 next Energy= -511.585514 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505690502323E+03 0.16937E-02 -0.13641E+00 3136 0.275E+00 0.290E-01 DAV: 2 -0.505692582485E+03 -0.20802E-02 -0.25535E-02 3808 0.368E-01 0.151E-01 DAV: 3 -0.505692340346E+03 0.24214E-03 -0.36943E-04 3808 0.586E-02 0.807E-02 DAV: 4 -0.505692281440E+03 0.58906E-04 -0.31047E-04 3840 0.480E-02 0.191E-02 DAV: 5 -0.505692283280E+03 -0.18404E-05 -0.43311E-05 3584 0.197E-02 21 F= -.51158558E+03 E0= -.51158558E+03 d E =-.152620E-02 curvature: -4.34 expect dE=-0.120E-01 dE for cont linesearch -0.369E-05 trial: gam= 0.35815 g(F)= 0.214E-02 g(S)= 0.633E-03 ort = 0.342E-03 (trialstep = 0.194E+00) search vector abs. value= 0.207E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505693185598E+03 -0.90416E-03 -0.96920E-02 3200 0.741E-01 0.119E-01 DAV: 2 -0.505693337084E+03 -0.15149E-03 -0.19078E-03 3872 0.101E-01 0.438E-02 DAV: 3 -0.505693321089E+03 0.15995E-04 -0.31134E-05 3456 0.164E-02 0.231E-02 DAV: 4 -0.505693317445E+03 0.36449E-05 -0.17676E-05 2368 0.123E-02 22 F= -.51158606E+03 E0= -.51158606E+03 d E =-.477609E-03 trial-energy change: -0.000478 1 .order -0.000469 -0.000561 -0.000376 step: 0.5874(harm= 0.5874) dis= 0.00265 next Energy= -511.586435 (dE=-0.852E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505694406549E+03 -0.10855E-02 -0.40143E-01 3136 0.151E+00 0.245E-01 DAV: 2 -0.505695016872E+03 -0.61032E-03 -0.77721E-03 3872 0.205E-01 0.904E-02 DAV: 3 -0.505694945666E+03 0.71206E-04 -0.13870E-04 3968 0.342E-02 0.458E-02 DAV: 4 -0.505694929639E+03 0.16027E-04 -0.71529E-05 3776 0.242E-02 0.119E-02 DAV: 5 -0.505694929746E+03 -0.10696E-06 -0.93158E-06 2240 0.975E-03 23 F= -.51158654E+03 E0= -.51158654E+03 d E =-.960493E-03 curvature: -2.10 expect dE=-0.563E-02 dE for cont linesearch -0.100E-04 trial: gam= 0.89298 g(F)= 0.258E-02 g(S)= 0.108E-03 ort = 0.314E-03 (trialstep = 0.272E+00) search vector abs. value= 0.198E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505695624065E+03 -0.69443E-03 -0.18984E-01 3136 0.104E+00 0.115E-01 DAV: 2 -0.505695865512E+03 -0.24145E-03 -0.35441E-03 3808 0.141E-01 0.568E-02 DAV: 3 -0.505695831458E+03 0.34054E-04 -0.80074E-05 4000 0.257E-02 0.315E-02 DAV: 4 -0.505695819947E+03 0.11511E-04 -0.39681E-05 3520 0.185E-02 0.905E-03 DAV: 5 -0.505695819357E+03 0.58988E-06 -0.56062E-06 2240 0.839E-03 24 F= -.51158720E+03 E0= -.51158720E+03 d E =-.653635E-03 trial-energy change: -0.000654 1 .order -0.000642 -0.000808 -0.000476 step: 0.6622(harm= 0.6622) dis= 0.00226 next Energy= -511.587526 (dE=-0.983E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505696112562E+03 -0.29262E-03 -0.38866E-01 3136 0.149E+00 0.165E-01 DAV: 2 -0.505696598797E+03 -0.48623E-03 -0.72169E-03 3808 0.202E-01 0.816E-02 DAV: 3 -0.505696528063E+03 0.70734E-04 -0.16662E-04 4000 0.372E-02 0.452E-02 DAV: 4 -0.505696503603E+03 0.24461E-04 -0.80960E-05 3840 0.271E-02 0.132E-02 DAV: 5 -0.505696502311E+03 0.12914E-05 -0.11936E-05 2272 0.124E-02 25 F= -.51158755E+03 E0= -.51158755E+03 d E =-.100197E-02 curvature: -2.20 expect dE=-0.293E-02 dE for cont linesearch -0.390E-06 trial: gam= 0.71019 g(F)= 0.128E-02 g(S)= 0.515E-04 ort =-0.591E-04 (trialstep = 0.350E+00) search vector abs. value= 0.112E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505696563445E+03 -0.59842E-04 -0.15795E-01 3200 0.943E-01 0.112E-01 DAV: 2 -0.505696786222E+03 -0.22278E-03 -0.29455E-03 3872 0.127E-01 0.565E-02 DAV: 3 -0.505696757876E+03 0.28346E-04 -0.50854E-05 3872 0.217E-02 0.306E-02 DAV: 4 -0.505696749535E+03 0.83408E-05 -0.35863E-05 3552 0.168E-02 26 F= -.51158791E+03 E0= -.51158791E+03 d E =-.368676E-03 trial-energy change: -0.000369 1 .order -0.000336 -0.000450 -0.000222 step: 0.6922(harm= 0.6922) dis= 0.00232 next Energy= -511.587991 (dE=-0.445E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505696634635E+03 0.12324E-03 -0.15077E-01 3136 0.921E-01 0.111E-01 DAV: 2 -0.505696844085E+03 -0.20945E-03 -0.28065E-03 3872 0.124E-01 0.560E-02 DAV: 3 -0.505696817525E+03 0.26560E-04 -0.52175E-05 3872 0.215E-02 0.304E-02 DAV: 4 -0.505696809502E+03 0.80234E-05 -0.34616E-05 3456 0.166E-02 27 F= -.51158809E+03 E0= -.51158809E+03 d E =-.548496E-03 curvature: -3.02 expect dE=-0.552E-02 dE for cont linesearch -0.411E-05 trial: gam= 1.04013 g(F)= 0.182E-02 g(S)= 0.928E-05 ort = 0.124E-03 (trialstep = 0.330E+00) search vector abs. value= 0.142E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505697055179E+03 -0.23765E-03 -0.17175E-01 3200 0.984E-01 0.106E-01 DAV: 2 -0.505697313827E+03 -0.25865E-03 -0.32817E-03 3808 0.134E-01 0.574E-02 DAV: 3 -0.505697282935E+03 0.30892E-04 -0.55152E-05 3872 0.228E-02 0.312E-02 DAV: 4 -0.505697275445E+03 0.74901E-05 -0.40432E-05 3680 0.171E-02 28 F= -.51158868E+03 E0= -.51158868E+03 d E =-.581948E-03 trial-energy change: -0.000582 1 .order -0.000535 -0.000646 -0.000423 step: 0.5355(harm= 0.9576) dis= 0.00206 next Energy= -511.588819 (dE=-0.725E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505697370528E+03 -0.87593E-04 -0.66492E-02 3200 0.612E-01 0.660E-02 DAV: 2 -0.505697471902E+03 -0.10137E-03 -0.12810E-03 3808 0.835E-02 0.359E-02 DAV: 3 -0.505697460113E+03 0.11789E-04 -0.20156E-05 2912 0.144E-02 0.198E-02 DAV: 4 -0.505697457471E+03 0.26413E-05 -0.19728E-05 2720 0.119E-02 29 F= -.51158893E+03 E0= -.51158893E+03 d E =-.836426E-03 curvature: -1.90 expect dE=-0.180E-02 dE for cont linesearch -0.115E-03 ZBRENT: increasing intervall opt : 0.9462 next Energy= -511.589166 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505697217281E+03 0.24283E-03 -0.26545E-01 3136 0.122E+00 0.130E-01 DAV: 2 -0.505697620122E+03 -0.40284E-03 -0.50905E-03 3808 0.166E-01 0.712E-02 DAV: 3 -0.505697571335E+03 0.48787E-04 -0.84263E-05 3872 0.284E-02 0.392E-02 DAV: 4 -0.505697558870E+03 0.12465E-04 -0.62764E-05 3808 0.212E-02 0.101E-02 DAV: 5 -0.505697558888E+03 -0.18357E-07 -0.79883E-06 2240 0.964E-03 30 F= -.51158918E+03 E0= -.51158918E+03 d E =-.108361E-02 curvature: -3.88 expect dE=-0.103E-01 dE for cont linesearch -0.629E-05 trial: gam= 1.71895 g(F)= 0.258E-02 g(S)= 0.707E-04 ort = 0.152E-03 (trialstep = 0.143E+00) search vector abs. value= 0.452E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505697251647E+03 0.30722E-03 -0.10187E-01 3136 0.761E-01 0.976E-02 DAV: 2 -0.505697412500E+03 -0.16085E-03 -0.19507E-03 3808 0.102E-01 0.418E-02 DAV: 3 -0.505697396223E+03 0.16277E-04 -0.26588E-05 3424 0.164E-02 0.230E-02 DAV: 4 -0.505697393609E+03 0.26141E-05 -0.30029E-05 3392 0.148E-02 31 F= -.51158956E+03 E0= -.51158956E+03 d E =-.380170E-03 trial-energy change: -0.000380 1 .order -0.000354 -0.000416 -0.000292 step: 0.4771(harm= 0.4771) dis= 0.00309 next Energy= -511.589873 (dE=-0.696E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505695893257E+03 0.15030E-02 -0.56070E-01 3136 0.178E+00 0.229E-01 DAV: 2 -0.505696771691E+03 -0.87843E-03 -0.10748E-02 3808 0.240E-01 0.990E-02 DAV: 3 -0.505696679592E+03 0.92100E-04 -0.15678E-04 3872 0.393E-02 0.546E-02 DAV: 4 -0.505696661940E+03 0.17652E-04 -0.15117E-04 3872 0.341E-02 0.132E-02 DAV: 5 -0.505696661123E+03 0.81697E-06 -0.21429E-05 2848 0.141E-02 32 F= -.51159011E+03 E0= -.51159011E+03 d E =-.929838E-03 curvature: -3.69 expect dE=-0.247E-02 dE for cont linesearch -0.628E-04 ZBRENT: increasing intervall opt : 1.1460 next Energy= -511.589912 (dE=-0.734E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505690677916E+03 0.59840E-02 -0.22371E+00 3136 0.357E+00 0.454E-01 DAV: 2 -0.505694196878E+03 -0.35190E-02 -0.42902E-02 3808 0.479E-01 0.197E-01 DAV: 3 -0.505693825591E+03 0.37129E-03 -0.61851E-04 3872 0.780E-02 0.109E-01 DAV: 4 -0.505693751377E+03 0.74215E-04 -0.60090E-04 3872 0.679E-02 0.262E-02 DAV: 5 -0.505693748236E+03 0.31406E-05 -0.89254E-05 3648 0.281E-02 33 F= -.51158977E+03 E0= -.51158977E+03 d E =-.595032E-03 curvature: 11.52 expect dE= 0.451E-01 dE for cont linesearch 0.940E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6866 next Energy= -511.590199 (dE=-0.102E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505694581550E+03 -0.83017E-03 -0.10552E+00 3136 0.245E+00 0.306E-01 DAV: 2 -0.505696183923E+03 -0.16024E-02 -0.19796E-02 3808 0.326E-01 0.135E-01 DAV: 3 -0.505696001205E+03 0.18272E-03 -0.29514E-04 3872 0.529E-02 0.740E-02 DAV: 4 -0.505695957540E+03 0.43665E-04 -0.27685E-04 3840 0.463E-02 0.169E-02 DAV: 5 -0.505695956664E+03 0.87667E-06 -0.40592E-05 3552 0.186E-02 34 F= -.51159021E+03 E0= -.51159021E+03 d E =-.103138E-02 curvature: -1.12 expect dE=-0.103E-02 dE for cont linesearch -0.120E-06 trial: gam= 0.37122 g(F)= 0.838E-03 g(S)= 0.771E-04 ort = 0.695E-04 (trialstep = 0.251E+00) search vector abs. value= 0.719E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505695152853E+03 0.80469E-03 -0.45908E-02 3136 0.512E-01 0.772E-02 DAV: 2 -0.505695213047E+03 -0.60194E-04 -0.93306E-04 3808 0.721E-02 0.335E-02 DAV: 3 -0.505695200971E+03 0.12076E-04 -0.20238E-05 2752 0.151E-02 0.164E-02 DAV: 4 -0.505695198247E+03 0.27244E-05 -0.12700E-05 2240 0.105E-02 35 F= -.51159039E+03 E0= -.51159039E+03 d E =-.176361E-03 trial-energy change: -0.000176 1 .order -0.000176 -0.000237 -0.000116 step: 0.4936(harm= 0.4936) dis= 0.00137 next Energy= -511.590441 (dE=-0.232E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505694310515E+03 0.89046E-03 -0.42627E-02 3136 0.493E-01 0.748E-02 DAV: 2 -0.505694370671E+03 -0.60155E-04 -0.89440E-04 3872 0.704E-02 0.320E-02 DAV: 3 -0.505694360617E+03 0.10053E-04 -0.18051E-05 2656 0.145E-02 0.161E-02 DAV: 4 -0.505694358395E+03 0.22226E-05 -0.11724E-05 2240 0.102E-02 36 F= -.51159045E+03 E0= -.51159045E+03 d E =-.237183E-03 curvature: -1.89 expect dE=-0.141E-02 dE for cont linesearch -0.235E-06 trial: gam= 0.75836 g(F)= 0.736E-03 g(S)= 0.113E-04 ort = 0.299E-04 (trialstep = 0.300E+00) search vector abs. value= 0.493E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505693421292E+03 0.93933E-03 -0.50469E-02 3136 0.537E-01 0.941E-02 DAV: 2 -0.505693476351E+03 -0.55058E-04 -0.10616E-03 3872 0.766E-02 0.322E-02 DAV: 3 -0.505693465840E+03 0.10511E-04 -0.25755E-05 3296 0.154E-02 0.168E-02 DAV: 4 -0.505693463772E+03 0.20678E-05 -0.10515E-05 2240 0.957E-03 37 F= -.51159063E+03 E0= -.51159063E+03 d E =-.186630E-03 trial-energy change: -0.000187 1 .order -0.000188 -0.000231 -0.000144 step: 0.7996(harm= 0.7996) dis= 0.00190 next Energy= -511.590754 (dE=-0.308E-03) reached required accuracy - stopping structural energy minimisation