running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.4.6.3 06Feb03 complex POSCAR found : 3 types and 4 ions LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR, INCAR and KPOINTS ok, starting setup entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.176494859971E+03 0.17649E+03 -0.13372E+04 500 0.190E+03 DAV: 2 -0.184660953787E+02 -0.19496E+03 -0.18814E+03 541 0.359E+02 DAV: 3 -0.335220407859E+02 -0.15056E+02 -0.14950E+02 602 0.114E+02 DAV: 4 -0.337419236311E+02 -0.21988E+00 -0.21958E+00 559 0.128E+01 DAV: 5 -0.337464640898E+02 -0.45405E-02 -0.39997E-02 631 0.169E+00 0.162E+01 DAV: 6 -0.387178129326E+02 -0.49713E+01 -0.16074E+02 698 0.145E+02 0.215E+01 DAV: 7 -0.280897773072E+02 0.10628E+02 -0.50442E+01 673 0.971E+01 0.455E+00 DAV: 8 -0.280279126565E+02 0.61865E-01 -0.24843E+00 495 0.147E+01 0.243E+00 DAV: 9 -0.279151874854E+02 0.11273E+00 -0.32849E-01 583 0.521E+00 0.708E-01 DAV: 10 -0.279069031590E+02 0.82843E-02 -0.57050E-02 595 0.283E+00 0.207E-01 DAV: 11 -0.279065508232E+02 0.35234E-03 -0.24935E-03 580 0.534E-01 0.294E-02 DAV: 12 -0.279065466741E+02 0.41491E-05 -0.86253E-05 368 0.876E-02 1 F= -.27906547E+02 E0= -.27906761E+02 d E =-.279065E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.267E+01 g(S)= 0.159E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.283E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.282093267054E+02 -0.28209E+02 -0.71123E+02 476 0.251E+02 0.685E+00 DAV: 2 -0.291123826111E+02 -0.90306E+00 -0.32002E+01 635 0.120E+02 0.696E+00 DAV: 3 -0.284969213384E+02 0.61546E+00 -0.86646E+00 679 0.449E+01 0.161E+00 DAV: 4 -0.284669458674E+02 0.29975E-01 -0.41306E-01 706 0.134E+01 0.216E-01 DAV: 5 -0.284685384495E+02 -0.15926E-02 -0.20793E-02 619 0.124E+00 0.622E-02 DAV: 6 -0.284684710686E+02 0.67381E-04 -0.62530E-04 717 0.592E-01 2 F= -.28468471E+02 E0= -.28468686E+02 d E =-.561924E+00 trial-energy change: -0.561924 1 .order -0.469036 -2.830859 1.892786 step: 0.6269(harm= 0.5993) dis= 0.15277 next Energy= -28.816753 (dE=-0.910E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.287668288392E+02 -0.28767E+02 -0.10193E+02 476 0.866E+01 0.325E+00 DAV: 2 -0.290655461674E+02 -0.29872E+00 -0.84557E+00 686 0.424E+01 0.386E+00 DAV: 3 -0.288045520710E+02 0.26099E+00 -0.13403E+00 727 0.209E+01 0.711E-01 DAV: 4 -0.288019649095E+02 0.25872E-02 -0.53538E-02 720 0.328E+00 0.366E-01 DAV: 5 -0.288001907232E+02 0.17742E-02 -0.12923E-02 709 0.277E+00 0.771E-02 DAV: 6 -0.288000887998E+02 0.10192E-03 -0.82461E-04 703 0.583E-01 0.901E-03 DAV: 7 -0.288000964290E+02 -0.76293E-05 -0.88699E-05 304 0.783E-02 3 F= -.28800096E+02 E0= -.28800311E+02 d E =-.893550E+00 curvature: -0.30 expect dE=-0.565E-01 dE for cont linesearch -0.196E-03 trial: gam= 0.05171 g(F)= 0.906E-02 g(S)= 0.180E+00 ort = 0.431E-01 (trialstep = 0.925E+00) search vector abs. value= 0.202E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.307587602426E+02 -0.30759E+02 -0.35276E+01 520 0.755E+01 0.106E+01 DAV: 2 -0.310885711350E+02 -0.32981E+00 -0.49058E+01 604 0.104E+02 0.972E+00 DAV: 3 -0.288460198925E+02 0.22426E+01 -0.68337E+00 507 0.866E+01 0.111E+00 DAV: 4 -0.288568112781E+02 -0.10791E-01 -0.50637E-01 670 0.687E+00 0.404E-01 DAV: 5 -0.288554964616E+02 0.13148E-02 -0.18991E-02 708 0.164E+00 0.195E-01 DAV: 6 -0.288545946793E+02 0.90178E-03 -0.61304E-03 691 0.190E+00 0.358E-02 DAV: 7 -0.288546069336E+02 -0.12254E-04 -0.39646E-04 382 0.313E-01 4 F= -.28854607E+02 E0= -.28854822E+02 d E =-.545105E-01 trial-energy change: -0.054511 1 .order -0.051596 -0.177448 0.074255 step: 0.6654(harm= 0.6524) dis= 0.01783 next Energy= -28.864974 (dE=-0.649E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.290122279053E+02 -0.29012E+02 -0.28175E+00 544 0.223E+01 0.287E+00 DAV: 2 -0.290148805566E+02 -0.26527E-02 -0.31142E+00 605 0.276E+01 0.282E+00 DAV: 3 -0.288672540269E+02 0.14763E+00 -0.98839E-01 628 0.160E+01 0.384E-01 DAV: 4 -0.288659114181E+02 0.13426E-02 -0.22316E-02 729 0.320E+00 0.135E-01 DAV: 5 -0.288656903268E+02 0.22109E-03 -0.22963E-03 621 0.619E-01 0.287E-02 DAV: 6 -0.288656887325E+02 0.15943E-05 -0.17541E-04 401 0.111E-01 5 F= -.28865689E+02 E0= -.28865903E+02 d E =-.655923E-01 curvature: -0.34 expect dE=-0.148E-01 dE for cont linesearch -0.104E-05 trial: gam= 0.19172 g(F)= 0.256E-02 g(S)= 0.407E-01 ort =-0.784E-03 (trialstep = 0.873E+00) search vector abs. value= 0.504E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.290623706663E+02 -0.29062E+02 -0.41406E+00 555 0.232E+01 0.300E+00 DAV: 2 -0.290291384974E+02 0.33232E-01 -0.32569E+00 654 0.279E+01 0.282E+00 DAV: 3 -0.288812381851E+02 0.14790E+00 -0.84592E-01 609 0.200E+01 0.348E-01 DAV: 4 -0.288814349894E+02 -0.19680E-03 -0.29890E-02 760 0.309E+00 0.227E-01 DAV: 5 -0.288805249014E+02 0.91009E-03 -0.47451E-03 757 0.132E+00 0.262E-02 DAV: 6 -0.288805451237E+02 -0.20222E-04 -0.33479E-04 506 0.201E-01 6 F= -.28880545E+02 E0= -.28880760E+02 d E =-.148564E-01 trial-energy change: -0.014856 1 .order -0.014646 -0.037673 0.008382 step: 0.7144(harm= 0.7144) dis= 0.00172 next Energy= -28.881097 (dE=-0.154E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.288873471346E+02 -0.28887E+02 -0.13823E-01 531 0.427E+00 0.551E-01 DAV: 2 -0.288861679440E+02 0.11792E-02 -0.10638E-01 710 0.535E+00 0.529E-01 DAV: 3 -0.288812899505E+02 0.48780E-02 -0.33250E-02 633 0.326E+00 0.757E-02 DAV: 4 -0.288812641012E+02 0.25849E-04 -0.12905E-03 747 0.753E-01 0.461E-02 DAV: 5 -0.288812210994E+02 0.43002E-04 -0.13372E-04 270 0.249E-01 7 F= -.28881221E+02 E0= -.28881436E+02 d E =-.155324E-01 curvature: -0.42 expect dE=-0.159E-02 dE for cont linesearch -0.128E-05 trial: gam= 0.07929 g(F)= 0.250E-02 g(S)= 0.131E-02 ort =-0.393E-03 (trialstep = 0.842E+00) search vector abs. value= 0.406E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.288876715745E+02 -0.28888E+02 -0.51833E-01 533 0.735E+00 0.601E-01 DAV: 2 -0.288861364946E+02 0.15351E-02 -0.10346E-01 683 0.504E+00 0.473E-01 DAV: 3 -0.288818640059E+02 0.42725E-02 -0.31993E-02 639 0.302E+00 0.957E-02 DAV: 4 -0.288818031057E+02 0.60900E-04 -0.13248E-03 756 0.806E-01 0.413E-02 DAV: 5 -0.288817663582E+02 0.36748E-04 -0.12493E-04 264 0.247E-01 8 F= -.28881766E+02 E0= -.28881981E+02 d E =-.545259E-03 trial-energy change: -0.000545 1 .order -0.000856 -0.003175 0.001464 step: 0.5760(harm= 0.5760) dis= 0.00418 next Energy= -28.882308 (dE=-0.109E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.288827255669E+02 -0.28883E+02 -0.53343E-02 536 0.236E+00 0.195E-01 DAV: 2 -0.288825704393E+02 0.15513E-03 -0.11060E-02 680 0.157E+00 0.153E-01 DAV: 3 -0.288821149539E+02 0.45549E-03 -0.32589E-03 622 0.949E-01 0.292E-02 DAV: 4 -0.288821080186E+02 0.69352E-05 -0.10448E-04 258 0.247E-01 9 F= -.28882108E+02 E0= -.28882323E+02 d E =-.886919E-03 curvature: -0.31 expect dE=-0.512E-04 dE for cont linesearch -0.598E-05 trial: gam= 0.10643 g(F)= 0.159E-04 g(S)= 0.149E-03 ort =-0.280E-03 (trialstep = 0.788E+00) search vector abs. value= 0.152E-03 reached required accuracy - stopping structural energy minimisation writing wavefunctions