diff --git a/tests/sisl/io/vasp/graphene_md/slurm-1495535.out b/tests/sisl/io/vasp/graphene_md/slurm-1495535.out new file mode 100644 index 00000000..34fbca7d --- /dev/null +++ b/tests/sisl/io/vasp/graphene_md/slurm-1495535.out @@ -0,0 +1,647 @@ + +The following have been reloaded with a version change: + 1) GCCcore/11.3.0 => GCCcore/8.3.0 + 2) zlib/.1.2.12-GCCcore-11.3.0 => zlib/.1.2.11-GCCcore-8.3.0 + + running on 2 total cores + distrk: each k-point on 2 cores, 1 groups + distr: one band on 1 cores, 2 groups + using from now: INCAR + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr 23 2020 11:10:06) complex + + POSCAR found type information on POSCAR C + POSCAR found : 1 types and 2 ions + scaLAPACK will be used + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have a (more or less) 'small supercell' and for smaller cells | +| it is recommended to use the reciprocal-space projection scheme! | +| The real space optimization is not efficient for small cells and it | +| is also less accurate ... | +| Therefore set LREAL=.FALSE. in the INCAR file | +| | + ----------------------------------------------------------------------------- + + LDA part: xc-table for Ceperly-Alder, standard interpolation + POSCAR, INCAR and KPOINTS ok, starting setup + FFT: planning ... + WAVECAR not read + WARNING: random wavefunctions but no delay for mixing, default for NELMDL + prediction of wavefunctions initialized - no I/O + entering main loop + N E dE d eps ncg rms rms(c) +DAV: 1 0.330312283567E+02 0.33031E+02 -0.36293E+03 704 0.652E+02 +DAV: 2 -0.183649805228E+02 -0.51396E+02 -0.47110E+02 856 0.169E+02 +DAV: 3 -0.194228026011E+02 -0.10578E+01 -0.10581E+01 968 0.314E+01 +DAV: 4 -0.194253598524E+02 -0.25573E-02 -0.25573E-02 984 0.135E+00 +DAV: 5 -0.194253621526E+02 -0.23002E-05 -0.23010E-05 992 0.391E-02 0.556E+00 +DAV: 6 -0.181753650501E+02 0.12500E+01 -0.33920E+00 1056 0.148E+01 0.816E-01 +DAV: 7 -0.181604937258E+02 0.14871E-01 -0.26257E-02 960 0.145E+00 0.215E-01 +DAV: 8 -0.181512828409E+02 0.92109E-02 -0.67597E-03 960 0.509E-01 0.689E-02 +DAV: 9 -0.181476928430E+02 0.35900E-02 -0.37663E-03 760 0.319E-01 0.297E-02 +DAV: 10 -0.181489359698E+02 -0.12431E-02 -0.70780E-04 832 0.223E-01 0.821E-03 +DAV: 11 -0.181498829627E+02 -0.94699E-03 -0.40474E-04 656 0.129E-01 0.158E-03 +DAV: 12 -0.181499705239E+02 -0.87561E-04 -0.48189E-05 792 0.345E-02 + 1 T= 0. E= -.18149944E+02 F= -.18149971E+02 E0= -.18150129E+02 EK= 0.26430E-04 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181501828650E+02 -0.29990E-03 -0.30536E-06 984 0.148E-02 0.395E-04 +DAV: 2 -0.181501828723E+02 -0.73190E-08 -0.16514E-08 632 0.137E-03 + 2 T= 2. E= -.18149945E+02 F= -.18150183E+02 E0= -.18150340E+02 EK= 0.23781E-03 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181506054085E+02 -0.42254E-03 -0.27331E-06 960 0.146E-02 0.237E-04 +DAV: 2 -0.181506054074E+02 0.10469E-08 -0.27761E-08 584 0.176E-03 + 3 T= 5. E= -.18149945E+02 F= -.18150605E+02 E0= -.18150761E+02 EK= 0.66030E-03 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181512384682E+02 -0.63306E-03 -0.20563E-05 936 0.272E-02 0.549E-04 +DAV: 2 -0.181512384927E+02 -0.24540E-07 -0.82492E-08 856 0.308E-03 + 4 T= 10. E= -.18149945E+02 F= -.18151238E+02 E0= -.18151392E+02 EK= 0.12933E-02 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181520813022E+02 -0.84283E-03 -0.96356E-07 1072 0.833E-03 0.126E-04 +DAV: 2 -0.181520813242E+02 -0.21957E-07 -0.21833E-08 584 0.153E-03 + 5 T= 17. E= -.18149945E+02 F= -.18152081E+02 E0= -.18152233E+02 EK= 0.21361E-02 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181531327856E+02 -0.10515E-02 -0.14824E-06 968 0.940E-03 0.746E-05 +DAV: 2 -0.181531327908E+02 -0.52250E-08 -0.16436E-08 632 0.145E-03 + 6 T= 25. E= -.18149945E+02 F= -.18153133E+02 E0= -.18153280E+02 EK= 0.31875E-02 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181543915127E+02 -0.12587E-02 -0.19429E-06 888 0.108E-02 0.500E-05 +DAV: 2 -0.181543915146E+02 -0.18768E-08 -0.86728E-09 504 0.103E-03 + 7 T= 34. E= -.18149945E+02 F= -.18154392E+02 E0= -.18154535E+02 EK= 0.44461E-02 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181558558549E+02 -0.14643E-02 -0.27099E-06 960 0.127E-02 0.450E-05 +DAV: 2 -0.181558558607E+02 -0.57870E-08 -0.98182E-09 432 0.108E-03 + 8 T= 46. E= -.18149946E+02 F= -.18155856E+02 E0= -.18155994E+02 EK= 0.59103E-02 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181575239145E+02 -0.16681E-02 -0.34727E-06 768 0.143E-02 0.424E-05 +DAV: 2 -0.181575239140E+02 0.48374E-09 -0.92087E-09 440 0.965E-04 + 9 T= 59. E= -.18149946E+02 F= -.18157524E+02 E0= -.18157657E+02 EK= 0.75782E-02 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181593934831E+02 -0.18696E-02 -0.44004E-06 808 0.160E-02 0.334E-05 +DAV: 2 -0.181593934791E+02 0.40059E-08 -0.10491E-08 416 0.989E-04 + 10 T= 73. E= -.18149946E+02 F= -.18159393E+02 E0= -.18159520E+02 EK= 0.94476E-02 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181614620820E+02 -0.20686E-02 -0.53215E-06 808 0.176E-02 0.891E-05 +DAV: 2 -0.181614620827E+02 -0.74522E-09 -0.93987E-09 416 0.953E-04 + 11 T= 89. E= -.18149946E+02 F= -.18161462E+02 E0= -.18161581E+02 EK= 0.11516E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181637270538E+02 -0.22650E-02 -0.65364E-06 856 0.196E-02 0.872E-05 +DAV: 2 -0.181637270689E+02 -0.15057E-07 -0.12590E-08 408 0.108E-03 + 12 T= 107. E= -.18149946E+02 F= -.18163727E+02 E0= -.18163838E+02 EK= 0.13781E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181661855120E+02 -0.24585E-02 -0.76221E-06 752 0.211E-02 0.796E-05 +DAV: 2 -0.181661855214E+02 -0.93230E-08 -0.12095E-08 400 0.106E-03 + 13 T= 126. E= -.18149946E+02 F= -.18166186E+02 E0= -.18166288E+02 EK= 0.16239E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181688342261E+02 -0.26487E-02 -0.90096E-06 824 0.230E-02 0.504E-05 +DAV: 2 -0.181688342265E+02 -0.36698E-09 -0.18044E-08 424 0.115E-03 + 14 T= 146. E= -.18149947E+02 F= -.18168834E+02 E0= -.18168926E+02 EK= 0.18888E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181716696782E+02 -0.28355E-02 -0.10285E-05 832 0.245E-02 0.783E-05 +DAV: 2 -0.181716696684E+02 0.98723E-08 -0.18641E-08 416 0.121E-03 + 15 T= 168. E= -.18149947E+02 F= -.18171670E+02 E0= -.18171751E+02 EK= 0.21723E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181746880777E+02 -0.30184E-02 -0.11856E-05 712 0.263E-02 0.704E-05 +DAV: 2 -0.181746880746E+02 0.31090E-08 -0.20501E-08 392 0.123E-03 + 16 T= 191. E= -.18149947E+02 F= -.18174688E+02 E0= -.18174758E+02 EK= 0.24741E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181778855881E+02 -0.31975E-02 -0.13227E-05 696 0.278E-02 0.975E-05 +DAV: 2 -0.181778855940E+02 -0.58241E-08 -0.23342E-08 384 0.129E-03 + 17 T= 216. E= -.18149947E+02 F= -.18177886E+02 E0= -.18177943E+02 EK= 0.27938E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181812579471E+02 -0.33724E-02 -0.14956E-05 880 0.296E-02 0.759E-05 +DAV: 2 -0.181812579776E+02 -0.30508E-07 -0.23831E-08 384 0.132E-03 + 18 T= 242. E= -.18149948E+02 F= -.18181258E+02 E0= -.18181302E+02 EK= 0.31310E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181848010275E+02 -0.35431E-02 -0.16543E-05 888 0.310E-02 0.129E-04 +DAV: 2 -0.181848010283E+02 -0.76977E-09 -0.21747E-08 384 0.140E-03 + 19 T= 270. E= -.18149948E+02 F= -.18184801E+02 E0= -.18184831E+02 EK= 0.34853E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181885101015E+02 -0.37091E-02 -0.18523E-05 888 0.330E-02 0.116E-04 +DAV: 2 -0.181885100977E+02 0.38099E-08 -0.25418E-08 400 0.154E-03 + 20 T= 298. E= -.18149948E+02 F= -.18188510E+02 E0= -.18188525E+02 EK= 0.38562E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181923803823E+02 -0.38703E-02 -0.20120E-05 704 0.342E-02 0.109E-04 +DAV: 2 -0.181923803748E+02 0.74428E-08 -0.29850E-08 376 0.154E-03 + 21 T= 328. E= -.18149949E+02 F= -.18192380E+02 E0= -.18192378E+02 EK= 0.42432E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.181964067341E+02 -0.40264E-02 -0.22146E-05 656 0.360E-02 0.789E-05 +DAV: 2 -0.181964067385E+02 -0.44067E-08 -0.48459E-08 368 0.174E-03 + 22 T= 359. E= -.18149949E+02 F= -.18196407E+02 E0= -.18196387E+02 EK= 0.46458E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182005842828E+02 -0.41775E-02 -0.23815E-05 776 0.373E-02 0.124E-04 +DAV: 2 -0.182005843010E+02 -0.18255E-07 -0.40994E-08 384 0.173E-03 + 23 T= 392. E= -.18149949E+02 F= -.18200584E+02 E0= -.18200547E+02 EK= 0.50635E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182049076727E+02 -0.43234E-02 -0.26043E-05 744 0.391E-02 0.893E-05 +DAV: 2 -0.182049077089E+02 -0.36247E-07 -0.43107E-08 376 0.173E-03 + 24 T= 425. E= -.18149950E+02 F= -.18204908E+02 E0= -.18204851E+02 EK= 0.54958E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182093713169E+02 -0.44636E-02 -0.27904E-05 672 0.403E-02 0.169E-04 +DAV: 2 -0.182093713149E+02 0.19488E-08 -0.51462E-08 376 0.191E-03 + 25 T= 460. E= -.18149950E+02 F= -.18209371E+02 E0= -.18209294E+02 EK= 0.59421E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182139695451E+02 -0.45982E-02 -0.30360E-05 880 0.421E-02 0.152E-04 +DAV: 2 -0.182139695372E+02 0.79086E-08 -0.44049E-08 376 0.201E-03 + 26 T= 495. E= -.18149950E+02 F= -.18213970E+02 E0= -.18213870E+02 EK= 0.64019E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182186963794E+02 -0.47268E-02 -0.32067E-05 736 0.432E-02 0.166E-04 +DAV: 2 -0.182186963740E+02 0.53394E-08 -0.48084E-08 384 0.199E-03 + 27 T= 532. E= -.18149951E+02 F= -.18218696E+02 E0= -.18218575E+02 EK= 0.68746E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182235458639E+02 -0.48495E-02 -0.34466E-05 696 0.449E-02 0.109E-04 +DAV: 2 -0.182235458763E+02 -0.12443E-07 -0.73625E-08 360 0.221E-03 + 28 T= 569. E= -.18149951E+02 F= -.18223546E+02 E0= -.18223400E+02 EK= 0.73595E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182285122116E+02 -0.49663E-02 -0.36260E-05 856 0.459E-02 0.151E-04 +DAV: 2 -0.182285122523E+02 -0.40703E-07 -0.57512E-08 376 0.221E-03 + 29 T= 608. E= -.18149952E+02 F= -.18228512E+02 E0= -.18228342E+02 EK= 0.78561E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182335888618E+02 -0.50767E-02 -0.38877E-05 808 0.476E-02 0.110E-04 +DAV: 2 -0.182335888920E+02 -0.30188E-07 -0.63797E-08 352 0.216E-03 + 30 T= 647. E= -.18149952E+02 F= -.18233589E+02 E0= -.18233393E+02 EK= 0.83637E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182387694861E+02 -0.51806E-02 -0.40833E-05 832 0.487E-02 0.172E-04 +DAV: 2 -0.182387694835E+02 0.25884E-08 -0.63383E-08 368 0.220E-03 + 31 T= 687. E= -.18149953E+02 F= -.18238769E+02 E0= -.18238547E+02 EK= 0.88817E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182440476237E+02 -0.52781E-02 -0.43521E-05 848 0.503E-02 0.143E-04 +DAV: 2 -0.182440476154E+02 0.82769E-08 -0.67756E-08 360 0.233E-03 + 32 T= 728. E= -.18149953E+02 F= -.18244048E+02 E0= -.18243798E+02 EK= 0.94094E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182494168795E+02 -0.53693E-02 -0.45203E-05 792 0.511E-02 0.183E-04 +DAV: 2 -0.182494168804E+02 -0.91097E-09 -0.73260E-08 368 0.234E-03 + 33 T= 769. E= -.18149954E+02 F= -.18249417E+02 E0= -.18249139E+02 EK= 0.99463E-01 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182548703222E+02 -0.54534E-02 -0.47817E-05 824 0.527E-02 0.134E-04 +DAV: 2 -0.182548703466E+02 -0.24429E-07 -0.80442E-08 352 0.239E-03 + 34 T= 812. E= -.18149954E+02 F= -.18254870E+02 E0= -.18254563E+02 EK= 0.10492E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182604011177E+02 -0.55308E-02 -0.49671E-05 880 0.535E-02 0.153E-04 +DAV: 2 -0.182604011694E+02 -0.51694E-07 -0.73507E-08 336 0.242E-03 + 35 T= 854. E= -.18149954E+02 F= -.18260401E+02 E0= -.18260064E+02 EK= 0.11045E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182660030709E+02 -0.56020E-02 -0.52429E-05 728 0.550E-02 0.949E-05 +DAV: 2 -0.182660030895E+02 -0.18681E-07 -0.76049E-08 360 0.237E-03 + 36 T= 898. E= -.18149955E+02 F= -.18266003E+02 E0= -.18265635E+02 EK= 0.11605E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182716690685E+02 -0.56660E-02 -0.54377E-05 712 0.558E-02 0.159E-04 +DAV: 2 -0.182716690647E+02 0.38102E-08 -0.91206E-08 376 0.251E-03 + 37 T= 942. E= -.18149955E+02 F= -.18271669E+02 E0= -.18271270E+02 EK= 0.12171E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182773926978E+02 -0.57236E-02 -0.57022E-05 840 0.572E-02 0.135E-04 +DAV: 2 -0.182773926904E+02 0.74428E-08 -0.89226E-08 400 0.257E-03 + 38 T= 986. E= -.18149956E+02 F= -.18277393E+02 E0= -.18276962E+02 EK= 0.12744E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182831668676E+02 -0.57742E-02 -0.58615E-05 776 0.578E-02 0.197E-04 +DAV: 2 -0.182831668737E+02 -0.60753E-08 -0.71415E-08 368 0.241E-03 + 39 T= 1031. E= -.18149956E+02 F= -.18283167E+02 E0= -.18282705E+02 EK= 0.13321E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182889844721E+02 -0.58176E-02 -0.61325E-05 768 0.593E-02 0.154E-04 +DAV: 2 -0.182889845285E+02 -0.56456E-07 -0.85958E-08 392 0.273E-03 + 40 T= 1076. E= -.18149957E+02 F= -.18288985E+02 E0= -.18288490E+02 EK= 0.13903E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.182948395437E+02 -0.58551E-02 -0.63073E-05 792 0.599E-02 0.193E-04 +DAV: 2 -0.182948395906E+02 -0.46904E-07 -0.80218E-08 368 0.266E-03 + 41 T= 1121. E= -.18149957E+02 F= -.18294840E+02 E0= -.18294313E+02 EK= 0.14488E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183007238137E+02 -0.58843E-02 -0.65880E-05 704 0.612E-02 0.120E-04 +DAV: 2 -0.183007238251E+02 -0.11451E-07 -0.11679E-07 360 0.275E-03 + 42 T= 1166. E= -.18149958E+02 F= -.18300724E+02 E0= -.18300165E+02 EK= 0.15077E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183066313827E+02 -0.59076E-02 -0.67602E-05 872 0.617E-02 0.161E-04 +DAV: 2 -0.183066313777E+02 0.49766E-08 -0.10161E-07 344 0.286E-03 + 43 T= 1212. E= -.18149958E+02 F= -.18306631E+02 E0= -.18306041E+02 EK= 0.15667E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183125550548E+02 -0.59237E-02 -0.70148E-05 896 0.629E-02 0.127E-04 +DAV: 2 -0.183125550473E+02 0.74119E-08 -0.78036E-08 368 0.258E-03 + 44 T= 1258. E= -.18149958E+02 F= -.18312555E+02 E0= -.18311933E+02 EK= 0.16260E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183184873590E+02 -0.59323E-02 -0.71609E-05 712 0.634E-02 0.164E-04 +DAV: 2 -0.183184873740E+02 -0.14926E-07 -0.10590E-07 360 0.270E-03 + 45 T= 1304. E= -.18149959E+02 F= -.18318487E+02 E0= -.18317835E+02 EK= 0.16853E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183244212357E+02 -0.59339E-02 -0.74097E-05 888 0.645E-02 0.128E-04 +DAV: 2 -0.183244213214E+02 -0.85726E-07 -0.97372E-08 360 0.289E-03 + 46 T= 1350. E= -.18149959E+02 F= -.18324421E+02 E0= -.18323738E+02 EK= 0.17446E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183303510689E+02 -0.59298E-02 -0.75851E-05 960 0.649E-02 0.199E-04 +DAV: 2 -0.183303510883E+02 -0.19420E-07 -0.68768E-08 352 0.255E-03 + 47 T= 1396. E= -.18149960E+02 F= -.18330351E+02 E0= -.18329639E+02 EK= 0.18039E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183362696455E+02 -0.59186E-02 -0.78420E-05 888 0.661E-02 0.154E-04 +DAV: 2 -0.183362696500E+02 -0.44865E-08 -0.98838E-08 400 0.283E-03 + 48 T= 1441. E= -.18149960E+02 F= -.18336270E+02 E0= -.18335529E+02 EK= 0.18631E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183421702682E+02 -0.59006E-02 -0.79865E-05 720 0.664E-02 0.155E-04 +DAV: 2 -0.183421702679E+02 0.35061E-09 -0.10582E-07 368 0.290E-03 + 49 T= 1487. E= -.18149960E+02 F= -.18342170E+02 E0= -.18341403E+02 EK= 0.19221E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183480458402E+02 -0.58756E-02 -0.82106E-05 592 0.673E-02 0.916E-05 +DAV: 2 -0.183480458476E+02 -0.73727E-08 -0.13417E-07 344 0.288E-03 + 50 T= 1532. E= -.18149961E+02 F= -.18348046E+02 E0= -.18347254E+02 EK= 0.19809E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183538897899E+02 -0.58439E-02 -0.83302E-05 648 0.675E-02 0.226E-04 +DAV: 2 -0.183538898328E+02 -0.42867E-07 -0.14667E-07 328 0.311E-03 + 51 T= 1578. E= -.18149961E+02 F= -.18353890E+02 E0= -.18353074E+02 EK= 0.20393E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183596946594E+02 -0.58049E-02 -0.85961E-05 792 0.686E-02 0.188E-04 +DAV: 2 -0.183596947847E+02 -0.12527E-06 -0.11720E-07 440 0.309E-03 + 52 T= 1623. E= -.18149961E+02 F= -.18359695E+02 E0= -.18358857E+02 EK= 0.20973E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183654546876E+02 -0.57600E-02 -0.87367E-05 848 0.688E-02 0.242E-04 +DAV: 2 -0.183654546993E+02 -0.11728E-07 -0.91832E-08 424 0.291E-03 + 53 T= 1667. E= -.18149962E+02 F= -.18365455E+02 E0= -.18364597E+02 EK= 0.21549E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183711634550E+02 -0.57088E-02 -0.89968E-05 784 0.697E-02 0.165E-04 +DAV: 2 -0.183711634617E+02 -0.66967E-08 -0.12272E-07 408 0.320E-03 + 54 T= 1711. E= -.18149962E+02 F= -.18371163E+02 E0= -.18370288E+02 EK= 0.22120E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183768144693E+02 -0.56510E-02 -0.91187E-05 824 0.697E-02 0.214E-04 +DAV: 2 -0.183768144773E+02 -0.80477E-08 -0.10759E-07 432 0.310E-03 + 55 T= 1755. E= -.18149963E+02 F= -.18376814E+02 E0= -.18375924E+02 EK= 0.22685E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183824019092E+02 -0.55874E-02 -0.93903E-05 688 0.706E-02 0.143E-04 +DAV: 2 -0.183824019212E+02 -0.11986E-07 -0.15009E-07 352 0.318E-03 + 56 T= 1798. E= -.18149963E+02 F= -.18382402E+02 E0= -.18381499E+02 EK= 0.23244E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183879201499E+02 -0.55182E-02 -0.95772E-05 664 0.706E-02 0.199E-04 +DAV: 2 -0.183879202091E+02 -0.59124E-07 -0.16823E-07 344 0.340E-03 + 57 T= 1841. E= -.18149963E+02 F= -.18387920E+02 E0= -.18387007E+02 EK= 0.23796E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183933633709E+02 -0.54432E-02 -0.10056E-04 776 0.715E-02 0.139E-04 +DAV: 2 -0.183933635320E+02 -0.16118E-06 -0.14125E-07 664 0.326E-03 + 58 T= 1883. E= -.18149964E+02 F= -.18393364E+02 E0= -.18392443E+02 EK= 0.24340E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.183987254190E+02 -0.53620E-02 -0.10816E-04 776 0.715E-02 0.299E-04 +DAV: 2 -0.183987254277E+02 -0.87041E-08 -0.11139E-07 560 0.333E-03 + 59 T= 1924. E= -.18149964E+02 F= -.18398725E+02 E0= -.18397800E+02 EK= 0.24876E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184039998810E+02 -0.52745E-02 -0.13067E-04 872 0.727E-02 0.252E-04 +DAV: 2 -0.184039998903E+02 -0.93010E-08 -0.10937E-07 536 0.338E-03 + 60 T= 1965. E= -.18149965E+02 F= -.18404000E+02 E0= -.18403073E+02 EK= 0.25404E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184091794238E+02 -0.51795E-02 -0.13734E-04 744 0.725E-02 0.251E-04 +DAV: 2 -0.184091794318E+02 -0.80121E-08 -0.84195E-08 448 0.282E-03 + 61 T= 2005. E= -.18149965E+02 F= -.18409179E+02 E0= -.18408253E+02 EK= 0.25921E+00 SP= 0.00E+00 SK= 0.00E+00 +Information: wavefunction orthogonal band 8 0.8740 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184142597910E+02 -0.50804E-02 -0.11670E-04 688 0.734E-02 0.179E-04 +DAV: 2 -0.184142598082E+02 -0.17197E-07 -0.14509E-07 392 0.356E-03 + 62 T= 2045. E= -.18149966E+02 F= -.18414260E+02 E0= -.18413338E+02 EK= 0.26429E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184192340847E+02 -0.49743E-02 -0.10726E-04 656 0.726E-02 0.244E-04 +DAV: 2 -0.184192342448E+02 -0.16010E-06 -0.12330E-07 672 0.335E-03 + 63 T= 2083. E= -.18149966E+02 F= -.18419234E+02 E0= -.18418319E+02 EK= 0.26927E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184240996259E+02 -0.48655E-02 -0.10571E-04 712 0.735E-02 0.186E-04 +DAV: 2 -0.184240997415E+02 -0.11562E-06 -0.16794E-07 880 0.457E-03 + 64 T= 2121. E= -.18149966E+02 F= -.18424100E+02 E0= -.18423194E+02 EK= 0.27413E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184288495612E+02 -0.47499E-02 -0.10418E-04 704 0.724E-02 0.431E-04 +DAV: 2 -0.184288495718E+02 -0.10539E-07 -0.56514E-08 488 0.312E-03 + 65 T= 2158. E= -.18149966E+02 F= -.18428850E+02 E0= -.18427957E+02 EK= 0.27888E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184334790878E+02 -0.46295E-02 -0.10622E-04 872 0.742E-02 0.467E-04 +DAV: 2 -0.184334791300E+02 -0.42201E-07 -0.10518E-07 736 0.401E-03 + 66 T= 2193. E= -.18149966E+02 F= -.18433479E+02 E0= -.18432602E+02 EK= 0.28351E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184379837851E+02 -0.45047E-02 -0.10477E-04 792 0.727E-02 0.482E-04 +DAV: 2 -0.184379837842E+02 0.88204E-09 -0.84087E-08 528 0.356E-03 + 67 T= 2228. E= -.18149967E+02 F= -.18437984E+02 E0= -.18437124E+02 EK= 0.28802E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184423582080E+02 -0.43744E-02 -0.10677E-04 776 0.742E-02 0.393E-04 +DAV: 2 -0.184423582394E+02 -0.31389E-07 -0.12000E-07 472 0.396E-03 + 68 T= 2262. E= -.18149967E+02 F= -.18442358E+02 E0= -.18441519E+02 EK= 0.29239E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184465976299E+02 -0.42394E-02 -0.10542E-04 760 0.728E-02 0.542E-04 +DAV: 2 -0.184465977946E+02 -0.16470E-06 -0.10846E-07 680 0.381E-03 + 69 T= 2295. E= -.18149967E+02 F= -.18446598E+02 E0= -.18445782E+02 EK= 0.29663E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184506988842E+02 -0.41013E-02 -0.10773E-04 744 0.743E-02 0.464E-04 +DAV: 2 -0.184506989391E+02 -0.54898E-07 -0.12983E-07 528 0.424E-03 + 70 T= 2327. E= -.18149967E+02 F= -.18450699E+02 E0= -.18449908E+02 EK= 0.30073E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184546571712E+02 -0.39583E-02 -0.10653E-04 696 0.728E-02 0.541E-04 +DAV: 2 -0.184546571685E+02 0.27728E-08 -0.10404E-07 624 0.373E-03 + 71 T= 2357. E= -.18149968E+02 F= -.18454657E+02 E0= -.18453894E+02 EK= 0.30469E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184584673599E+02 -0.38102E-02 -0.10893E-04 872 0.744E-02 0.514E-04 +DAV: 2 -0.184584673673E+02 -0.73628E-08 -0.13667E-07 512 0.433E-03 + 72 T= 2387. E= -.18149968E+02 F= -.18458467E+02 E0= -.18457733E+02 EK= 0.30850E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184621253627E+02 -0.36580E-02 -0.10716E-04 680 0.726E-02 0.588E-04 +DAV: 2 -0.184621253565E+02 0.61592E-08 -0.11677E-07 424 0.397E-03 + 73 T= 2415. E= -.18149968E+02 F= -.18462125E+02 E0= -.18461422E+02 EK= 0.31216E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184656288436E+02 -0.35035E-02 -0.10912E-04 760 0.741E-02 0.483E-04 +DAV: 2 -0.184656288768E+02 -0.33245E-07 -0.17178E-07 408 0.441E-03 + 74 T= 2442. E= -.18149968E+02 F= -.18465629E+02 E0= -.18464958E+02 EK= 0.31566E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184689735218E+02 -0.33447E-02 -0.10739E-04 800 0.723E-02 0.583E-04 +DAV: 2 -0.184689736505E+02 -0.12871E-06 -0.11617E-07 488 0.391E-03 + 75 T= 2468. E= -.18149969E+02 F= -.18468974E+02 E0= -.18468337E+02 EK= 0.31901E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184721558028E+02 -0.31823E-02 -0.10924E-04 848 0.737E-02 0.476E-04 +DAV: 2 -0.184721558487E+02 -0.45925E-07 -0.14468E-07 488 0.429E-03 + 76 T= 2493. E= -.18149969E+02 F= -.18472156E+02 E0= -.18471554E+02 EK= 0.32219E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184751717805E+02 -0.30160E-02 -0.10777E-04 832 0.721E-02 0.508E-04 +DAV: 2 -0.184751717772E+02 0.32560E-08 -0.10549E-07 432 0.375E-03 + 77 T= 2516. E= -.18149969E+02 F= -.18475172E+02 E0= -.18474605E+02 EK= 0.32520E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184780184115E+02 -0.28466E-02 -0.10923E-04 888 0.729E-02 0.413E-04 +DAV: 2 -0.184780184138E+02 -0.23123E-08 -0.12668E-07 448 0.399E-03 + 78 T= 2538. E= -.18149969E+02 F= -.18478018E+02 E0= -.18477488E+02 EK= 0.32805E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184806934100E+02 -0.26750E-02 -0.10756E-04 728 0.715E-02 0.488E-04 +DAV: 2 -0.184806934032E+02 0.67894E-08 -0.10363E-07 392 0.366E-03 + 79 T= 2559. E= -.18149969E+02 F= -.18480693E+02 E0= -.18480200E+02 EK= 0.33072E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184831931742E+02 -0.24998E-02 -0.10850E-04 736 0.723E-02 0.377E-04 +DAV: 2 -0.184831932083E+02 -0.34148E-07 -0.14784E-07 368 0.394E-03 + 80 T= 2578. E= -.18149969E+02 F= -.18483193E+02 E0= -.18482737E+02 EK= 0.33322E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184855143588E+02 -0.23212E-02 -0.10689E-04 840 0.707E-02 0.463E-04 +DAV: 2 -0.184855144684E+02 -0.10963E-06 -0.10810E-07 496 0.360E-03 + 81 T= 2596. E= -.18149969E+02 F= -.18485514E+02 E0= -.18485095E+02 EK= 0.33555E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184876563506E+02 -0.21420E-02 -0.10774E-04 936 0.714E-02 0.394E-04 +DAV: 2 -0.184876563857E+02 -0.35095E-07 -0.11560E-07 416 0.370E-03 + 82 T= 2612. E= -.18149969E+02 F= -.18487656E+02 E0= -.18487274E+02 EK= 0.33769E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184896157286E+02 -0.19594E-02 -0.10636E-04 912 0.700E-02 0.376E-04 +DAV: 2 -0.184896157269E+02 0.16911E-08 -0.83690E-08 392 0.321E-03 + 83 T= 2628. E= -.18149969E+02 F= -.18489616E+02 E0= -.18489270E+02 EK= 0.33965E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184913916422E+02 -0.17759E-02 -0.10677E-04 776 0.701E-02 0.271E-04 +DAV: 2 -0.184913916369E+02 0.53507E-08 -0.11022E-07 416 0.344E-03 + 84 T= 2641. E= -.18149969E+02 F= -.18491392E+02 E0= -.18491082E+02 EK= 0.34142E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184929824328E+02 -0.15908E-02 -0.10516E-04 744 0.688E-02 0.409E-04 +DAV: 2 -0.184929824310E+02 0.18135E-08 -0.89371E-08 384 0.318E-03 + 85 T= 2654. E= -.18149969E+02 F= -.18492982E+02 E0= -.18492708E+02 EK= 0.34301E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184943867411E+02 -0.14043E-02 -0.10536E-04 768 0.691E-02 0.349E-04 +DAV: 2 -0.184943867788E+02 -0.37653E-07 -0.10490E-07 464 0.335E-03 + 86 T= 2665. E= -.18149969E+02 F= -.18494387E+02 E0= -.18494147E+02 EK= 0.34442E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184956041640E+02 -0.12174E-02 -0.10367E-04 784 0.676E-02 0.347E-04 +DAV: 2 -0.184956042535E+02 -0.89501E-07 -0.83838E-08 408 0.308E-03 + 87 T= 2674. E= -.18149969E+02 F= -.18495604E+02 E0= -.18495398E+02 EK= 0.34564E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184966332962E+02 -0.10291E-02 -0.10365E-04 824 0.676E-02 0.259E-04 +DAV: 2 -0.184966333153E+02 -0.19094E-07 -0.85999E-08 392 0.309E-03 + 88 T= 2682. E= -.18149969E+02 F= -.18496633E+02 E0= -.18496459E+02 EK= 0.34666E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184974724224E+02 -0.83913E-03 -0.10221E-04 912 0.662E-02 0.289E-04 +DAV: 2 -0.184974724165E+02 0.58290E-08 -0.70841E-08 408 0.286E-03 + 89 T= 2688. E= -.18149969E+02 F= -.18497472E+02 E0= -.18497330E+02 EK= 0.34750E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184981228255E+02 -0.65040E-03 -0.10201E-04 808 0.660E-02 0.234E-04 +DAV: 2 -0.184981228156E+02 0.98789E-08 -0.83904E-08 408 0.300E-03 + 90 T= 2693. E= -.18149969E+02 F= -.18498123E+02 E0= -.18498010E+02 EK= 0.34815E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184985851002E+02 -0.46227E-03 -0.10037E-04 688 0.646E-02 0.310E-04 +DAV: 2 -0.184985851042E+02 -0.40172E-08 -0.92178E-08 400 0.293E-03 + 91 T= 2697. E= -.18149969E+02 F= -.18498585E+02 E0= -.18498501E+02 EK= 0.34862E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184988593225E+02 -0.27422E-03 -0.99935E-05 808 0.644E-02 0.253E-04 +DAV: 2 -0.184988593786E+02 -0.56088E-07 -0.88884E-08 408 0.297E-03 + 92 T= 2699. E= -.18149969E+02 F= -.18498859E+02 E0= -.18498803E+02 EK= 0.34889E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184989464020E+02 -0.87079E-04 -0.98320E-05 840 0.628E-02 0.290E-04 +DAV: 2 -0.184989464701E+02 -0.68040E-07 -0.76951E-08 432 0.277E-03 + 93 T= 2700. E= -.18149969E+02 F= -.18498946E+02 E0= -.18498916E+02 EK= 0.34898E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184988469699E+02 0.99432E-04 -0.97792E-05 824 0.626E-02 0.225E-04 +DAV: 2 -0.184988469791E+02 -0.91793E-08 -0.76589E-08 352 0.278E-03 + 94 T= 2699. E= -.18149969E+02 F= -.18498847E+02 E0= -.18498842E+02 EK= 0.34888E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184985605421E+02 0.28643E-03 -0.96298E-05 928 0.611E-02 0.224E-04 +DAV: 2 -0.184985605338E+02 0.82796E-08 -0.61509E-08 384 0.258E-03 + 95 T= 2697. E= -.18149969E+02 F= -.18498561E+02 E0= -.18498579E+02 EK= 0.34859E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184980857363E+02 0.47481E-03 -0.95597E-05 784 0.606E-02 0.175E-04 +DAV: 2 -0.184980857266E+02 0.97144E-08 -0.69973E-08 400 0.264E-03 + 96 T= 2693. E= -.18149968E+02 F= -.18498086E+02 E0= -.18498126E+02 EK= 0.34812E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184974253651E+02 0.66037E-03 -0.94008E-05 768 0.591E-02 0.274E-04 +DAV: 2 -0.184974253737E+02 -0.85474E-08 -0.65604E-08 360 0.257E-03 + 97 T= 2688. E= -.18149967E+02 F= -.18497425E+02 E0= -.18497487E+02 EK= 0.34746E+00 SP= 0.00E+00 SK= 0.00E+00 +Information: wavefunction orthogonal band 8 0.6736 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184965823541E+02 0.84301E-03 -0.93167E-05 928 0.587E-02 0.243E-04 +DAV: 2 -0.184965824347E+02 -0.80574E-07 -0.57466E-08 424 0.254E-03 + 98 T= 2682. E= -.18149967E+02 F= -.18496582E+02 E0= -.18496663E+02 EK= 0.34662E+00 SP= 0.00E+00 SK= 0.00E+00 +Information: wavefunction orthogonal band 8 0.8483 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184955593204E+02 0.10230E-02 -0.91687E-05 928 0.571E-02 0.254E-04 +DAV: 2 -0.184955593672E+02 -0.46778E-07 -0.69989E-08 440 0.253E-03 + 99 T= 2674. E= -.18149967E+02 F= -.18495559E+02 E0= -.18495658E+02 EK= 0.34559E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184943595791E+02 0.11997E-02 -0.90521E-05 760 0.563E-02 0.180E-04 +DAV: 2 -0.184943595818E+02 -0.26994E-08 -0.65623E-08 384 0.254E-03 + 100 T= 2664. E= -.18149967E+02 F= -.18494360E+02 E0= -.18494475E+02 EK= 0.34439E+00 SP= 0.00E+00 SK= 0.00E+00 + bond charge predicted + prediction of wavefunctions + wavefunctions rotated diff --git a/tests/sisl/io/vasp/graphene_relax/slurm-1495511.out b/tests/sisl/io/vasp/graphene_relax/slurm-1495511.out new file mode 100644 index 00000000..af373ab0 --- /dev/null +++ b/tests/sisl/io/vasp/graphene_relax/slurm-1495511.out @@ -0,0 +1,133 @@ + +The following have been reloaded with a version change: + 1) GCCcore/11.3.0 => GCCcore/8.3.0 + 2) zlib/.1.2.12-GCCcore-11.3.0 => zlib/.1.2.11-GCCcore-8.3.0 + + running on 2 total cores + distrk: each k-point on 2 cores, 1 groups + distr: one band on 1 cores, 2 groups + using from now: INCAR + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr 23 2020 11:10:06) complex + + POSCAR found type information on POSCAR C + POSCAR found : 1 types and 2 ions + scaLAPACK will be used + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have a (more or less) 'small supercell' and for smaller cells | +| it is recommended to use the reciprocal-space projection scheme! | +| The real space optimization is not efficient for small cells and it | +| is also less accurate ... | +| Therefore set LREAL=.FALSE. in the INCAR file | +| | + ----------------------------------------------------------------------------- + + LDA part: xc-table for Ceperly-Alder, standard interpolation + POSCAR, INCAR and KPOINTS ok, starting setup + FFT: planning ... + WAVECAR not read + WARNING: random wavefunctions but no delay for mixing, default for NELMDL + entering main loop + N E dE d eps ncg rms rms(c) +DAV: 1 0.215149135502E+02 0.21515E+02 -0.31970E+03 200 0.650E+02 +DAV: 2 -0.187595492826E+02 -0.40274E+02 -0.37373E+02 256 0.157E+02 +DAV: 3 -0.194304177398E+02 -0.67087E+00 -0.67053E+00 256 0.253E+01 +DAV: 4 -0.194350256773E+02 -0.46079E-02 -0.46079E-02 336 0.157E+00 +DAV: 5 -0.194350262655E+02 -0.58828E-06 -0.58813E-06 256 0.222E-02 0.555E+00 +DAV: 6 -0.181923053710E+02 0.12427E+01 -0.33767E+00 328 0.147E+01 0.817E-01 +DAV: 7 -0.181773322574E+02 0.14973E-01 -0.25098E-02 272 0.139E+00 0.215E-01 +DAV: 8 -0.181681320300E+02 0.92002E-02 -0.67491E-03 280 0.507E-01 0.688E-02 +DAV: 9 -0.181644803451E+02 0.36517E-02 -0.37383E-03 240 0.321E-01 0.314E-02 +DAV: 10 -0.181657485421E+02 -0.12682E-02 -0.93510E-04 240 0.251E-01 0.368E-02 +DAV: 11 -0.181661825055E+02 -0.43396E-03 -0.33245E-04 216 0.129E-01 0.101E-02 +DAV: 12 -0.181667989504E+02 -0.61644E-03 -0.26693E-04 208 0.105E-01 0.160E-03 +DAV: 13 -0.181668282591E+02 -0.29309E-04 -0.15414E-05 216 0.202E-02 + 1 F= -.18166828E+02 E0= -.18165900E+02 d E =-.181668E+02 + curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 + trial: gam= 0.00000 g(F)= 0.574E+00 g(S)= 0.741E-01 ort = 0.000E+00 (trialstep = 0.100E+01) + search vector abs. value= 0.648E+00 + bond charge predicted + N E dE d eps ncg rms rms(c) +DAV: 1 -0.185013798656E+02 -0.33458E+00 -0.43783E+01 192 0.587E+01 0.163E+00 +DAV: 2 -0.184704894414E+02 0.30890E-01 -0.86240E-01 240 0.830E+00 0.555E-01 +DAV: 3 -0.184683516778E+02 0.21378E-02 -0.11392E-01 280 0.244E+00 0.437E-01 +DAV: 4 -0.184652617271E+02 0.30900E-02 -0.34887E-02 216 0.124E+00 0.121E-01 +DAV: 5 -0.184650147333E+02 0.24699E-03 -0.22550E-03 224 0.408E-01 0.166E-02 +DAV: 6 -0.184651852775E+02 -0.17054E-03 -0.35193E-04 200 0.145E-01 0.902E-03 +DAV: 7 -0.184652388604E+02 -0.53583E-04 -0.15792E-04 240 0.803E-02 + 2 F= -.18465239E+02 E0= -.18464310E+02 d E =-.298411E+00 + trial-energy change: -0.298411 1 .order -0.306001 -0.647634 0.035632 + step: 0.9443(harm= 0.9479) dis= 0.00000 next Energy= -18.466232 (dE=-0.299E+00) + bond charge predicted + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184661225358E+02 -0.93726E-03 -0.14188E-01 192 0.323E+00 0.924E-02 +DAV: 2 -0.184659792948E+02 0.14324E-03 -0.21672E-03 256 0.425E-01 0.276E-02 +DAV: 3 -0.184659638834E+02 0.15411E-04 -0.26746E-04 280 0.116E-01 + 3 F= -.18465964E+02 E0= -.18465035E+02 d E =-.299136E+00 + curvature: -0.47 expect dE=-0.124E+00 dE for cont linesearch -0.639E-07 + trial: gam= 0.40619 g(F)= 0.257E-01 g(S)= 0.238E+00 ort = 0.296E-03 (trialstep = 0.989E+00) + search vector abs. value= 0.370E+00 + bond charge predicted + N E dE d eps ncg rms rms(c) +DAV: 1 -0.184313605733E+02 0.34619E-01 -0.20400E+01 224 0.439E+01 0.158E+00 +DAV: 2 -0.183988096064E+02 0.32551E-01 -0.32090E-01 264 0.531E+00 0.367E-01 +DAV: 3 -0.183972534508E+02 0.15562E-02 -0.46214E-02 264 0.157E+00 0.268E-01 +DAV: 4 -0.183960675135E+02 0.11859E-02 -0.13067E-02 232 0.799E-01 0.686E-02 +DAV: 5 -0.183957073408E+02 0.36017E-03 -0.57121E-04 208 0.223E-01 0.811E-03 +DAV: 6 -0.183957141148E+02 -0.67739E-05 -0.43161E-05 208 0.502E-02 + 4 F= -.18395714E+02 E0= -.18394785E+02 d E =0.702498E-01 + trial-energy change: 0.070250 1 .order 0.075597 -0.260543 0.411736 + step: 0.3946(harm= 0.3832) dis= 0.00000 next Energy= -18.518281 (dE=-0.523E-01) + bond charge predicted + N E dE d eps ncg rms rms(c) +DAV: 1 -0.185289294334E+02 -0.13322E+00 -0.72860E+00 192 0.268E+01 0.870E-01 +DAV: 2 -0.185206004970E+02 0.83289E-02 -0.11922E-01 264 0.319E+00 0.197E-01 +DAV: 3 -0.185200576932E+02 0.54280E-03 -0.57052E-03 248 0.642E-01 0.445E-02 +DAV: 4 -0.185200666242E+02 -0.89310E-05 -0.86467E-04 264 0.220E-01 + 5 F= -.18520067E+02 E0= -.18519139E+02 d E =-.541027E-01 + curvature: -0.27 expect dE=-0.392E-04 dE for cont linesearch -0.244E-04 + ZBRENT: interpolating + opt : 0.4027 next Energy= -18.520090 (dE=-0.541E-01) + bond charge predicted + N E dE d eps ncg rms rms(c) +DAV: 1 -0.185200773859E+02 -0.19693E-04 -0.15459E-03 224 0.376E-01 0.136E-02 +DAV: 2 -0.185200994517E+02 -0.22066E-04 -0.41440E-05 216 0.577E-02 + 6 F= -.18520099E+02 E0= -.18519171E+02 d E =-.541356E-01 + curvature: -0.26 expect dE=-0.220E-04 dE for cont linesearch -0.492E-07 + ZBRENT: interpolating + opt : 0.4031 next Energy= -18.520100 (dE=-0.541E-01) + bond charge predicted + N E dE d eps ncg rms rms(c) +DAV: 1 -0.185201146558E+02 -0.37270E-04 -0.11773E-05 208 0.280E-02 0.276E-03 +DAV: 2 -0.185201209166E+02 -0.62608E-05 -0.47822E-06 224 0.148E-02 + 7 F= -.18520121E+02 E0= -.18519192E+02 d E =-.541570E-01 + curvature: -0.27 expect dE=-0.236E-04 dE for cont linesearch -0.947E-08 + ZBRENT: interpolating + opt : 0.4030 next Energy= -18.520121 (dE=-0.542E-01) + bond charge predicted + N E dE d eps ncg rms rms(c) +DAV: 1 -0.185201231580E+02 -0.85022E-05 -0.24123E-06 208 0.110E-02 0.150E-03 +DAV: 2 -0.185201251486E+02 -0.19906E-05 -0.13340E-06 216 0.758E-03 + 8 F= -.18520125E+02 E0= -.18519196E+02 d E =-.541613E-01 + curvature: -0.19 expect dE=-0.157E-04 dE for cont linesearch -0.850E-09 + ZBRENT: interpolating + opt : 0.4029 next Energy= -18.520125 (dE=-0.542E-01) + bond charge predicted + N E dE d eps ncg rms rms(c) +DAV: 1 -0.185201260251E+02 -0.28671E-05 -0.85486E-07 200 0.628E-03 0.103E-03 +DAV: 2 -0.185201266405E+02 -0.61538E-06 -0.61154E-07 192 0.509E-03 + 9 F= -.18520127E+02 E0= -.18519198E+02 d E =-.541628E-01 + curvature: -0.29 expect dE=-0.232E-04 dE for cont linesearch -0.103E-09 + trial: gam= 0.00934 g(F)= 0.258E-04 g(S)= 0.535E-04 ort =-0.114E-04 (trialstep = 0.872E+00) + search vector abs. value= 0.111E-03 + bond charge predicted + N E dE d eps ncg rms rms(c) +DAV: 1 -0.185201846342E+02 -0.58609E-04 -0.63418E-03 192 0.676E-01 0.252E-02 +DAV: 2 -0.185201536608E+02 0.30973E-04 -0.13225E-04 232 0.101E-01 + 10 F= -.18520154E+02 E0= -.18519225E+02 d E =-.270204E-04 + trial-energy change: -0.000027 1 .order -0.000037 -0.000069 -0.000006 + step: 0.9476(harm= 0.9476) dis= 0.00000 next Energy= -18.520164 (dE=-0.375E-04) + reached required accuracy - stopping structural energy minimisation