Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-16GB running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on 1 cores, 1 groups ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* ----------------------------------------------------------------------------- | | | 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 !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR N SiO H POSCAR found : 4 types and 29 ions NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUFFT plans with grid size 60 x 60 x 80... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.284562308811E+03 0.28456E+03 -0.14244E+04 376 0.704E+02 DAV: 2 0.310640706218E+02 -0.25350E+03 -0.24528E+03 528 0.135E+02 DAV: 3 -0.428304977752E+02 -0.73895E+02 -0.63275E+02 516 0.667E+01 DAV: 4 -0.572407791945E+02 -0.14410E+02 -0.10863E+02 608 0.241E+01 DAV: 5 -0.588752239579E+02 -0.16344E+01 -0.15389E+01 560 0.930E+00 0.261E+01 DAV: 6 -0.115268954328E+03 -0.56394E+02 -0.66189E+02 648 0.428E+01 0.475E+01 DAV: 7 -0.528369980504E+02 0.62432E+02 -0.55544E+01 536 0.177E+01 0.275E+01 DAV: 8 -0.465535298190E+02 0.62835E+01 -0.36739E+01 608 0.144E+01 0.244E+01 DAV: 9 -0.442879063699E+02 0.22656E+01 -0.50193E+00 625 0.565E+00 0.233E+01 DAV: 10 -0.409520900427E+02 0.33358E+01 -0.24376E+00 666 0.247E+00 0.206E+01 DAV: 11 -0.458236025898E+02 -0.48715E+01 -0.76575E+01 681 0.562E+00 0.236E+01 DAV: 12 -0.448866726450E+02 0.93693E+00 -0.11473E+01 576 0.716E+00 0.214E+01 DAV: 13 -0.421751831931E+02 0.27115E+01 -0.51835E+00 584 0.476E+00 0.315E+01 DAV: 14 -0.402306062751E+02 0.19446E+01 -0.33467E+00 561 0.231E+00 0.170E+01 DAV: 15 -0.400152448114E+02 0.21536E+00 -0.50151E+00 656 0.288E+00 0.172E+01 DAV: 16 -0.409996734621E+02 -0.98443E+00 -0.44576E+00 627 0.193E+00 0.211E+01 DAV: 17 -0.394113769667E+02 0.15883E+01 -0.38632E+00 688 0.156E+00 0.957E+00 DAV: 18 -0.395575206937E+02 -0.14614E+00 -0.18227E+00 594 0.157E+00 0.125E+01 DAV: 19 -0.397093209365E+02 -0.15180E+00 -0.29441E+00 640 0.115E+00 0.145E+01 DAV: 20 -0.393652171258E+02 0.34410E+00 -0.11638E-01 427 0.720E-01 0.118E+01 DAV: 21 -0.396482598977E+02 -0.28304E+00 -0.85657E-01 632 0.844E-01 0.126E+01 DAV: 22 -0.394579268719E+02 0.19033E+00 -0.85805E-01 648 0.955E-01 0.128E+01 DAV: 23 -0.392533538176E+02 0.20457E+00 -0.10614E+00 616 0.960E-01 0.916E+00 DAV: 24 -0.391472914720E+02 0.10606E+00 -0.27816E-01 688 0.711E-01 0.684E+00 DAV: 25 -0.391693248853E+02 -0.22033E-01 -0.43902E-01 640 0.603E-01 0.772E+00 DAV: 26 -0.392188201648E+02 -0.49495E-01 -0.10066E-01 513 0.467E-01 0.113E+01 DAV: 27 -0.391687443253E+02 0.50076E-01 -0.74934E-03 600 0.235E-01 0.100E+01 DAV: 28 -0.390753074036E+02 0.93437E-01 -0.62143E-01 688 0.524E-01 0.390E+00 DAV: 29 -0.392175911913E+02 -0.14228E+00 -0.16722E-01 460 0.565E-01 0.951E+00 DAV: 30 -0.390837859939E+02 0.13381E+00 -0.41492E-01 648 0.596E-01 0.230E+00 DAV: 31 -0.392001336923E+02 -0.11635E+00 -0.22030E-01 608 0.512E-01 0.739E+00 DAV: 32 -0.391265259765E+02 0.73608E-01 -0.21214E-01 542 0.420E-01 0.655E+00 DAV: 33 -0.391052503758E+02 0.21276E-01 -0.24828E-01 688 0.388E-01 0.282E+00 DAV: 34 -0.391159829637E+02 -0.10733E-01 -0.31215E-02 404 0.311E-01 0.143E+00 DAV: 35 -0.391178703841E+02 -0.18874E-02 -0.35135E-02 602 0.181E-01 0.151E+00 DAV: 36 -0.391203343694E+02 -0.24640E-02 -0.42494E-02 624 0.164E-01 0.182E+00 DAV: 37 -0.391199700886E+02 0.36428E-03 -0.71953E-03 523 0.122E-01 0.150E+00 DAV: 38 -0.391172614743E+02 0.27086E-02 -0.19346E-03 464 0.692E-02 0.651E-01 DAV: 39 -0.391186966284E+02 -0.14352E-02 -0.23451E-03 539 0.662E-02 0.424E-01 DAV: 40 -0.391191370350E+02 -0.44041E-03 -0.26278E-04 432 0.551E-02 0.230E-01 DAV: 41 -0.391192959490E+02 -0.15891E-03 -0.10558E-03 562 0.281E-02 0.334E-01 DAV: 42 -0.391192396930E+02 0.56256E-04 -0.48388E-04 384 0.284E-02 0.626E-02 DAV: 43 -0.391193241833E+02 -0.84490E-04 -0.25658E-05 282 0.146E-02 0.235E-02 DAV: 44 -0.391193579423E+02 -0.33759E-04 -0.16817E-05 272 0.809E-03 0.520E-02 DAV: 45 -0.391193887777E+02 -0.30835E-04 -0.46458E-05 258 0.914E-03 0.127E-01 DAV: 46 -0.391193644010E+02 0.24377E-04 -0.35591E-05 251 0.832E-03 0.347E-02 DAV: 47 -0.391193879979E+02 -0.23597E-04 -0.30675E-05 258 0.743E-03 0.687E-02 DAV: 48 -0.391193853114E+02 0.26865E-05 -0.15185E-05 244 0.656E-03 1 F= -.39119385E+02 E0= -.39015202E+02 d E =-.391194E+02 BRION: g(F)= 0.118E+02 g(S)= 0.000E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.432723331218E+02 -0.41529E+01 -0.38200E+02 376 0.723E+01 0.114E+01 DAV: 2 -0.527145282907E+02 -0.94422E+01 -0.43717E+01 617 0.152E+01 0.318E+01 DAV: 3 -0.488411707093E+02 0.38734E+01 -0.10039E+01 539 0.606E+00 0.195E+01 DAV: 4 -0.476389582812E+02 0.12022E+01 -0.20827E+01 624 0.617E+00 0.225E+01 DAV: 5 -0.473813658804E+02 0.25759E+00 -0.99806E+00 577 0.623E+00 0.200E+01 DAV: 6 -0.449605762074E+02 0.24208E+01 -0.46657E+00 613 0.370E+00 0.162E+01 DAV: 7 -0.443552128882E+02 0.60536E+00 -0.10338E+00 586 0.171E+00 0.632E+00 DAV: 8 -0.445597172896E+02 -0.20450E+00 -0.13439E+00 641 0.111E+00 0.148E+01 DAV: 9 -0.443316954274E+02 0.22802E+00 -0.59443E-01 592 0.765E-01 0.554E+00 DAV: 10 -0.444442537863E+02 -0.11256E+00 -0.11232E+00 649 0.746E-01 0.121E+01 DAV: 11 -0.443612221973E+02 0.83032E-01 -0.81897E-01 648 0.802E-01 0.707E+00 DAV: 12 -0.443694593881E+02 -0.82372E-02 -0.60124E-01 640 0.658E-01 0.502E+00 DAV: 13 -0.443559300458E+02 0.13529E-01 -0.45291E-01 624 0.712E-01 0.472E+00 DAV: 14 -0.443301179407E+02 0.25812E-01 -0.42288E-01 656 0.617E-01 0.359E+00 DAV: 15 -0.443333704565E+02 -0.32525E-02 -0.20538E-01 656 0.502E-01 0.358E+00 DAV: 16 -0.443184472093E+02 0.14923E-01 -0.57067E-02 640 0.299E-01 0.137E+00 DAV: 17 -0.443311144404E+02 -0.12667E-01 -0.68261E-02 648 0.268E-01 0.349E+00 DAV: 18 -0.443160985620E+02 0.15016E-01 -0.40833E-02 635 0.198E-01 0.123E+00 DAV: 19 -0.443187846452E+02 -0.26861E-02 -0.20613E-02 649 0.162E-01 0.143E+00 DAV: 20 -0.443183532488E+02 0.43140E-03 -0.13589E-02 576 0.172E-01 0.197E-01 DAV: 21 -0.443197212670E+02 -0.13680E-02 -0.45496E-03 530 0.973E-02 0.100E+00 DAV: 22 -0.443189621983E+02 0.75907E-03 -0.13151E-02 554 0.927E-02 0.807E-01 DAV: 23 -0.443191293547E+02 -0.16716E-03 -0.80718E-03 584 0.790E-02 0.497E-01 DAV: 24 -0.443190388529E+02 0.90502E-04 -0.37697E-03 577 0.542E-02 0.337E-01 DAV: 25 -0.443190283925E+02 0.10460E-04 -0.11537E-03 386 0.359E-02 0.119E-01 DAV: 26 -0.443190619461E+02 -0.33554E-04 -0.83341E-05 259 0.189E-02 0.470E-02 DAV: 27 -0.443190876026E+02 -0.25657E-04 -0.26033E-05 251 0.935E-03 0.725E-02 DAV: 28 -0.443190939191E+02 -0.63165E-05 -0.42495E-05 251 0.739E-03 2 F= -.44319094E+02 E0= -.44200044E+02 d E =-.519971E+01 BRION: g(F)= 0.598E+01 g(S)= 0.000E+00 retain N= 1 mean eig= 0.77 eig: 0.775 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.479763246449E+02 -0.36572E+01 -0.24656E+02 376 0.562E+01 0.861E+00 DAV: 2 -0.599729416902E+02 -0.11997E+02 -0.53582E+01 656 0.149E+01 0.264E+01 DAV: 3 -0.519055637699E+02 0.80674E+01 -0.94813E+00 484 0.694E+00 0.212E+01 DAV: 4 -0.503946183993E+02 0.15109E+01 -0.45107E+00 624 0.367E+00 0.296E+01 DAV: 5 -0.494086773671E+02 0.98594E+00 -0.13057E+01 571 0.216E+00 0.154E+01 DAV: 6 -0.497076447402E+02 -0.29897E+00 -0.70598E+00 529 0.309E+00 0.181E+01 DAV: 7 -0.491236914331E+02 0.58395E+00 -0.38644E+00 616 0.243E+00 0.143E+01 DAV: 8 -0.487672914494E+02 0.35640E+00 -0.67384E-01 461 0.120E+00 0.954E+00 DAV: 9 -0.486922639477E+02 0.75028E-01 -0.89198E-01 640 0.677E-01 0.440E+00 DAV: 10 -0.486718493217E+02 0.20415E-01 -0.18483E-01 545 0.611E-01 0.298E+00 DAV: 11 -0.486869330364E+02 -0.15084E-01 -0.11408E-01 610 0.373E-01 0.238E+00 DAV: 12 -0.487196107378E+02 -0.32678E-01 -0.36018E-01 632 0.440E-01 0.441E+00 DAV: 13 -0.486736317054E+02 0.45979E-01 -0.29799E-01 592 0.479E-01 0.426E+00 DAV: 14 -0.486664242968E+02 0.72074E-02 -0.56081E-02 624 0.389E-01 0.143E+00 DAV: 15 -0.486683860460E+02 -0.19617E-02 -0.31883E-02 617 0.223E-01 0.735E-01 DAV: 16 -0.486736726112E+02 -0.52866E-02 -0.44346E-02 592 0.251E-01 0.197E+00 DAV: 17 -0.486666430238E+02 0.70296E-02 -0.15923E-02 545 0.173E-01 0.956E-01 DAV: 18 -0.486704267006E+02 -0.37837E-02 -0.54375E-03 624 0.101E-01 0.160E+00 DAV: 19 -0.486672459733E+02 0.31807E-02 -0.41482E-03 617 0.767E-02 0.704E-01 DAV: 20 -0.486679627536E+02 -0.71678E-03 -0.34842E-03 624 0.689E-02 0.354E-01 DAV: 21 -0.486686960887E+02 -0.73334E-03 -0.44644E-04 450 0.687E-02 0.131E-01 DAV: 22 -0.486689108375E+02 -0.21475E-03 -0.15576E-04 488 0.298E-02 0.144E-01 DAV: 23 -0.486689074870E+02 0.33505E-05 -0.72544E-05 345 0.206E-02 3 F= -.48668907E+02 E0= -.48541233E+02 d E =-.434981E+01 BRION: g(F)= 0.553E+01 g(S)= 0.000E+00 retain N= 2 mean eig= 0.65 eig: 1.004 0.289 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.512597062619E+02 -0.25908E+01 -0.90772E+01 376 0.358E+01 0.738E+00 DAV: 2 -0.649111064348E+02 -0.13651E+02 -0.88409E+01 611 0.132E+01 0.265E+01 DAV: 3 -0.576131683801E+02 0.72979E+01 -0.93478E+00 556 0.667E+00 0.228E+01 DAV: 4 -0.552050807037E+02 0.24081E+01 -0.34913E+00 553 0.356E+00 0.315E+01 DAV: 5 -0.529877233914E+02 0.22174E+01 -0.11872E+01 544 0.186E+00 0.180E+01 DAV: 6 -0.521872140828E+02 0.80051E+00 -0.12947E+00 595 0.129E+00 0.147E+01 DAV: 7 -0.516615248878E+02 0.52569E+00 -0.10141E+00 640 0.844E-01 0.120E+01 DAV: 8 -0.513531923526E+02 0.30833E+00 -0.10142E+00 578 0.736E-01 0.328E+00 DAV: 9 -0.514895083829E+02 -0.13632E+00 -0.11252E+00 521 0.815E-01 0.699E+00 DAV: 10 -0.514413521402E+02 0.48156E-01 -0.92463E-01 640 0.711E-01 0.360E+00 DAV: 11 -0.514609854713E+02 -0.19633E-01 -0.41129E-01 617 0.483E-01 0.621E+00 DAV: 12 -0.514077046793E+02 0.53281E-01 -0.10876E-01 592 0.386E-01 0.366E+00 DAV: 13 -0.513967192672E+02 0.10985E-01 -0.89519E-02 632 0.286E-01 0.120E+00 DAV: 14 -0.514088531353E+02 -0.12134E-01 -0.40558E-02 578 0.281E-01 0.193E+00 DAV: 15 -0.514065486740E+02 0.23045E-02 -0.64953E-03 464 0.211E-01 0.119E+00 DAV: 16 -0.514065096041E+02 0.39070E-04 -0.12752E-02 609 0.153E-01 0.566E-01 DAV: 17 -0.514067451503E+02 -0.23555E-03 -0.31775E-03 552 0.141E-01 0.226E-01 DAV: 18 -0.514075098105E+02 -0.76466E-03 -0.32771E-03 560 0.712E-02 0.675E-01 DAV: 19 -0.514064901306E+02 0.10197E-02 -0.19251E-03 450 0.795E-02 0.817E-02 DAV: 20 -0.514069611989E+02 -0.47107E-03 -0.16145E-04 505 0.466E-02 0.832E-02 DAV: 21 -0.514070540720E+02 -0.92873E-04 -0.76028E-05 377 0.218E-02 0.159E-01 DAV: 22 -0.514070070015E+02 0.47071E-04 -0.69652E-05 244 0.152E-02 0.471E-02 DAV: 23 -0.514070430865E+02 -0.36085E-04 -0.72069E-06 258 0.108E-02 0.362E-02 DAV: 24 -0.514070647600E+02 -0.21673E-04 -0.52520E-05 251 0.789E-03 0.723E-02 DAV: 25 -0.514070626125E+02 0.21476E-05 -0.69707E-06 216 0.105E-02 4 F= -.51407063E+02 E0= -.51272545E+02 d E =-.273816E+01 BRION: g(F)= 0.715E+01 g(S)= 0.000E+00 retain N= 3 mean eig= 1.32 eig: 2.617 0.867 0.487 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.354550019736E+02 0.15952E+02 -0.11743E+03 376 0.128E+02 0.372E+01 DAV: 2 -0.113408508466E+03 -0.77954E+02 -0.69265E+02 568 0.375E+01 0.469E+01 DAV: 3 -0.647646503031E+02 0.48644E+02 -0.17787E+02 528 0.300E+01 0.332E+01 DAV: 4 -0.505564983363E+02 0.14208E+02 -0.60331E+01 507 0.211E+01 0.283E+01 DAV: 5 -0.475047406898E+02 0.30518E+01 -0.11700E+01 632 0.749E+00 0.337E+01 DAV: 6 -0.458653952776E+02 0.16393E+01 -0.21823E+01 672 0.816E+00 0.250E+01 DAV: 7 -0.422304913199E+02 0.36349E+01 -0.72124E+00 617 0.404E+00 0.158E+01 DAV: 8 -0.420829988855E+02 0.14749E+00 -0.60283E+00 656 0.345E+00 0.172E+01 DAV: 9 -0.414533334128E+02 0.62967E+00 -0.18854E+00 610 0.184E+00 0.113E+01 DAV: 10 -0.418637349547E+02 -0.41040E+00 -0.39247E+00 672 0.130E+00 0.151E+01 DAV: 11 -0.414567579567E+02 0.40698E+00 -0.54447E-01 617 0.106E+00 0.154E+01 DAV: 12 -0.414282175096E+02 0.28540E-01 -0.18033E+00 616 0.115E+00 0.117E+01 DAV: 13 -0.414364478287E+02 -0.82303E-02 -0.81692E-01 674 0.916E-01 0.131E+01 DAV: 14 -0.412728946595E+02 0.16355E+00 -0.22537E+00 688 0.128E+00 0.983E+00 DAV: 15 -0.411608925719E+02 0.11200E+00 -0.27247E-01 546 0.808E-01 0.660E+00 DAV: 16 -0.413264130774E+02 -0.16552E+00 -0.58187E-01 688 0.609E-01 0.982E+00 DAV: 17 -0.412938513106E+02 0.32562E-01 -0.12079E-01 688 0.447E-01 0.100E+01 DAV: 18 -0.411742142630E+02 0.11964E+00 -0.18033E-01 688 0.426E-01 0.703E+00 DAV: 19 -0.411756981548E+02 -0.14839E-02 -0.55905E-02 624 0.346E-01 0.565E+00 DAV: 20 -0.411601825940E+02 0.15516E-01 -0.45854E-02 649 0.255E-01 0.389E+00 DAV: 21 -0.412707974166E+02 -0.11061E+00 -0.28415E-01 688 0.432E-01 0.809E+00 DAV: 22 -0.411719148437E+02 0.98883E-01 -0.75106E-02 596 0.275E-01 0.504E+00 DAV: 23 -0.411694458067E+02 0.24690E-02 -0.15563E-02 688 0.154E-01 0.408E+00 DAV: 24 -0.411687574908E+02 0.68832E-03 -0.12192E-02 557 0.131E-01 0.366E+00 DAV: 25 -0.411554111928E+02 0.13346E-01 -0.38308E-02 688 0.144E-01 0.150E+00 DAV: 26 -0.411613975180E+02 -0.59863E-02 -0.75307E-03 383 0.167E-01 0.664E-01 DAV: 27 -0.411654475047E+02 -0.40500E-02 -0.69170E-03 576 0.107E-01 0.105E+00 DAV: 28 -0.411642878990E+02 0.11596E-02 -0.28152E-03 483 0.650E-02 0.636E-01 DAV: 29 -0.411643811289E+02 -0.93230E-04 -0.10225E-03 624 0.397E-02 0.426E-01 DAV: 30 -0.411642991234E+02 0.82006E-04 -0.64143E-04 576 0.359E-02 0.801E-02 DAV: 31 -0.411645763508E+02 -0.27723E-03 -0.11879E-04 432 0.375E-02 0.190E-01 DAV: 32 -0.411645234871E+02 0.52864E-04 -0.55293E-05 258 0.983E-03 0.750E-02 DAV: 33 -0.411645535790E+02 -0.30092E-04 -0.59907E-05 275 0.113E-02 0.377E-02 DAV: 34 -0.411645830900E+02 -0.29511E-04 -0.37562E-05 316 0.130E-02 0.103E-01 DAV: 35 -0.411645600852E+02 0.23005E-04 -0.33635E-05 202 0.908E-03 0.271E-02 DAV: 36 -0.411645688504E+02 -0.87652E-05 -0.56802E-06 188 0.703E-03 5 F= -.41164569E+02 E0= -.41060652E+02 d E =0.102425E+02 BRION: g(F)= 0.392E+01 g(S)= 0.000E+00 retain N= 4 mean eig= 9.69 eig: 34.869 2.589 0.733 0.577 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.423704241295E+02 -0.12059E+01 -0.97935E+01 376 0.385E+01 0.705E+00 DAV: 2 -0.550232909040E+02 -0.12653E+02 -0.55978E+01 624 0.116E+01 0.263E+01 DAV: 3 -0.495362458119E+02 0.54870E+01 -0.18578E+01 672 0.789E+00 0.352E+01 DAV: 4 -0.444163839486E+02 0.51199E+01 -0.26541E+00 608 0.355E+00 0.222E+01 DAV: 5 -0.429922170082E+02 0.14242E+01 -0.99340E-01 594 0.178E+00 0.119E+01 DAV: 6 -0.432969631230E+02 -0.30475E+00 -0.48229E+00 656 0.193E+00 0.169E+01 DAV: 7 -0.426265107459E+02 0.67045E+00 -0.19151E+00 592 0.143E+00 0.675E+00 DAV: 8 -0.425719997743E+02 0.54511E-01 -0.63688E-01 624 0.957E-01 0.375E+00 DAV: 9 -0.425846814215E+02 -0.12682E-01 -0.32085E-01 603 0.608E-01 0.428E+00 DAV: 10 -0.425626024182E+02 0.22079E-01 -0.16555E-01 656 0.416E-01 0.131E+00 DAV: 11 -0.425746046535E+02 -0.12002E-01 -0.78767E-02 656 0.345E-01 0.225E+00 DAV: 12 -0.425618909915E+02 0.12714E-01 -0.78313E-02 656 0.279E-01 0.813E-01 DAV: 13 -0.425689494172E+02 -0.70584E-02 -0.37957E-02 624 0.229E-01 0.131E+00 DAV: 14 -0.425651443474E+02 0.38051E-02 -0.21754E-02 621 0.172E-01 0.559E-01 DAV: 15 -0.425682882723E+02 -0.31439E-02 -0.15533E-02 656 0.161E-01 0.142E+00 DAV: 16 -0.425643984598E+02 0.38898E-02 -0.99152E-03 610 0.131E-01 0.195E-01 DAV: 17 -0.425661982798E+02 -0.17998E-02 -0.32727E-03 656 0.874E-02 0.772E-01 DAV: 18 -0.425652491637E+02 0.94912E-03 -0.23604E-03 541 0.643E-02 0.134E-01 DAV: 19 -0.425654825427E+02 -0.23338E-03 -0.28648E-04 576 0.387E-02 0.458E-02 DAV: 20 -0.425655792480E+02 -0.96705E-04 -0.11452E-04 352 0.226E-02 0.116E-01 DAV: 21 -0.425655969402E+02 -0.17692E-04 -0.11949E-04 272 0.176E-02 0.544E-02 DAV: 22 -0.425656465525E+02 -0.49612E-04 -0.22857E-05 216 0.143E-02 0.867E-02 DAV: 23 -0.425656570748E+02 -0.10522E-04 -0.17928E-05 188 0.824E-03 0.840E-02 DAV: 24 -0.425656718677E+02 -0.14793E-04 -0.47112E-05 209 0.791E-03 0.257E-02 DAV: 25 -0.425656909356E+02 -0.19068E-04 -0.76007E-06 188 0.872E-03 0.403E-02 DAV: 26 -0.425656986492E+02 -0.77136E-05 -0.91076E-06 188 0.489E-03 6 F= -.42565699E+02 E0= -.42452116E+02 d E =-.140113E+01 BRION: g(F)= 0.337E+01 g(S)= 0.000E+00 retain N= 5 mean eig=15.46 eig: 68.231 3.888 3.888 0.753 0.561 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.417771294371E+02 0.78856E+00 -0.74938E+00 376 0.107E+01 0.252E+00 DAV: 2 -0.445433178156E+02 -0.27662E+01 -0.11180E+01 624 0.400E+00 0.252E+01 DAV: 3 -0.430112610568E+02 0.15321E+01 -0.40024E+00 688 0.263E+00 0.154E+01 DAV: 4 -0.423272556989E+02 0.68401E+00 -0.26223E+00 592 0.228E+00 0.140E+01 DAV: 5 -0.418051046768E+02 0.52215E+00 -0.12136E+00 613 0.148E+00 0.719E+00 DAV: 6 -0.418550663367E+02 -0.49962E-01 -0.11364E+00 538 0.812E-01 0.888E+00 DAV: 7 -0.417780895601E+02 0.76977E-01 -0.37420E-01 640 0.534E-01 0.305E+00 DAV: 8 -0.417727079243E+02 0.53816E-02 -0.18620E-01 648 0.357E-01 0.102E+00 DAV: 9 -0.417756302181E+02 -0.29223E-02 -0.45950E-02 624 0.254E-01 0.733E-01 DAV: 10 -0.417752388078E+02 0.39141E-03 -0.12105E-02 656 0.168E-01 0.532E-01 DAV: 11 -0.417751366364E+02 0.10217E-03 -0.54977E-03 641 0.111E-01 0.476E-01 DAV: 12 -0.417746241840E+02 0.51245E-03 -0.36687E-03 624 0.792E-02 0.193E-01 DAV: 13 -0.417746026707E+02 0.21513E-04 -0.11684E-03 688 0.642E-02 0.132E-01 DAV: 14 -0.417747135925E+02 -0.11092E-03 -0.69723E-04 596 0.418E-02 0.124E-01 DAV: 15 -0.417746670506E+02 0.46542E-04 -0.37350E-04 592 0.318E-02 0.714E-02 DAV: 16 -0.417746522505E+02 0.14800E-04 -0.55356E-05 394 0.191E-02 0.567E-02 DAV: 17 -0.417746582582E+02 -0.60078E-05 -0.37193E-05 266 0.119E-02 7 F= -.41774658E+02 E0= -.41664053E+02 d E =0.791040E+00 BRION: g(F)= 0.347E+01 g(S)= 0.000E+00 retain N= 6 mean eig=16.46 eig: 84.292 5.895 5.895 0.743 0.564 1.350 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.385877119220E+02 0.31869E+01 -0.16773E+02 376 0.517E+01 0.797E+00 DAV: 2 -0.502496163528E+02 -0.11662E+02 -0.61798E+01 624 0.128E+01 0.358E+01 DAV: 3 -0.458818298970E+02 0.43678E+01 -0.29136E+01 608 0.673E+00 0.234E+01 DAV: 4 -0.434819802027E+02 0.23998E+01 -0.18816E+01 564 0.648E+00 0.240E+01 DAV: 5 -0.395636117099E+02 0.39184E+01 -0.35129E+00 621 0.343E+00 0.139E+01 DAV: 6 -0.394063912082E+02 0.15722E+00 -0.15187E+00 513 0.157E+00 0.103E+01 DAV: 7 -0.392097916138E+02 0.19660E+00 -0.22247E+00 624 0.160E+00 0.107E+01 DAV: 8 -0.391657709575E+02 0.44021E-01 -0.19959E+00 660 0.109E+00 0.830E+00 DAV: 9 -0.390072012276E+02 0.15857E+00 -0.55375E-01 656 0.927E-01 0.336E+00 DAV: 10 -0.390156868267E+02 -0.84856E-02 -0.15132E-01 673 0.577E-01 0.205E+00 DAV: 11 -0.390337761322E+02 -0.18089E-01 -0.66033E-02 656 0.378E-01 0.306E+00 DAV: 12 -0.390121354099E+02 0.21641E-01 -0.54832E-02 624 0.343E-01 0.177E+00 DAV: 13 -0.390204182448E+02 -0.82828E-02 -0.60024E-02 649 0.371E-01 0.211E+00 DAV: 14 -0.390107419654E+02 0.96763E-02 -0.13879E-02 536 0.301E-01 0.114E+00 DAV: 15 -0.390176034077E+02 -0.68614E-02 -0.12790E-02 617 0.130E-01 0.213E+00 DAV: 16 -0.390132826897E+02 0.43207E-02 -0.69247E-03 656 0.122E-01 0.159E+00 DAV: 17 -0.390108851380E+02 0.23976E-02 -0.83507E-03 617 0.113E-01 0.679E-01 DAV: 18 -0.390128843478E+02 -0.19992E-02 -0.25160E-03 649 0.114E-01 0.157E-01 DAV: 19 -0.390142530770E+02 -0.13687E-02 -0.49174E-04 521 0.815E-02 0.206E-01 DAV: 20 -0.390143182330E+02 -0.65156E-04 -0.19530E-04 649 0.251E-02 0.250E-01 DAV: 21 -0.390143243793E+02 -0.61463E-05 -0.12647E-04 513 0.202E-02 0.196E-01 DAV: 22 -0.390143727432E+02 -0.48364E-04 -0.11598E-04 505 0.171E-02 0.118E-01 DAV: 23 -0.390144157965E+02 -0.43053E-04 -0.14280E-04 384 0.163E-02 0.180E-02 DAV: 24 -0.390145021396E+02 -0.86343E-04 -0.44105E-05 412 0.191E-02 0.663E-02 DAV: 25 -0.390145236898E+02 -0.21550E-04 -0.20561E-05 288 0.122E-02 0.248E-02 DAV: 26 -0.390145530548E+02 -0.29365E-04 -0.17353E-05 244 0.776E-03 0.259E-02 DAV: 27 -0.390145601742E+02 -0.71193E-05 -0.45493E-06 272 0.612E-03 8 F= -.39014560E+02 E0= -.38910297E+02 d E =0.276010E+01 BRION: g(F)= 0.321E+01 g(S)= 0.000E+00 retain N= 7 mean eig=22.82 eig: 85.848 58.394 10.478 0.779 0.555 2.497 1.160 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.391314520204E+02 -0.11690E+00 -0.33420E+02 376 0.689E+01 0.124E+01 DAV: 2 -0.567431961247E+02 -0.17612E+02 -0.10548E+02 624 0.192E+01 0.312E+01 DAV: 3 -0.457757895295E+02 0.10967E+02 -0.28418E+01 598 0.111E+01 0.275E+01 DAV: 4 -0.417504746371E+02 0.40253E+01 -0.79665E+00 608 0.641E+00 0.298E+01 DAV: 5 -0.410198615987E+02 0.73061E+00 -0.87427E+00 617 0.422E+00 0.146E+01 DAV: 6 -0.417792929074E+02 -0.75943E+00 -0.70690E+00 616 0.347E+00 0.219E+01 DAV: 7 -0.398845605041E+02 0.18947E+01 -0.21736E+00 585 0.199E+00 0.126E+01 DAV: 8 -0.397309233463E+02 0.15364E+00 -0.10158E+00 616 0.114E+00 0.104E+01 DAV: 9 -0.396341074267E+02 0.96816E-01 -0.10713E+00 666 0.811E-01 0.818E+00 DAV: 10 -0.396037920599E+02 0.30315E-01 -0.77140E-01 624 0.895E-01 0.736E+00 DAV: 11 -0.395248406399E+02 0.78951E-01 -0.21534E-01 603 0.654E-01 0.436E+00 DAV: 12 -0.395449574520E+02 -0.20117E-01 -0.11464E-01 624 0.501E-01 0.382E+00 DAV: 13 -0.395242735404E+02 0.20684E-01 -0.11021E-01 617 0.441E-01 0.341E+00 DAV: 14 -0.395188355140E+02 0.54380E-02 -0.59696E-02 624 0.337E-01 0.312E+00 DAV: 15 -0.395209517327E+02 -0.21162E-02 -0.46618E-02 624 0.355E-01 0.137E+00 DAV: 16 -0.395189827784E+02 0.19690E-02 -0.18053E-02 656 0.241E-01 0.510E-01 DAV: 17 -0.395220021632E+02 -0.30194E-02 -0.11640E-02 688 0.167E-01 0.586E-01 DAV: 18 -0.395205872245E+02 0.14149E-02 -0.65176E-03 624 0.113E-01 0.248E-01 DAV: 19 -0.395211844770E+02 -0.59725E-03 -0.13970E-03 616 0.755E-02 0.405E-01 DAV: 20 -0.395209327782E+02 0.25170E-03 -0.58896E-04 587 0.549E-02 0.377E-01 DAV: 21 -0.395207296005E+02 0.20318E-03 -0.84024E-04 592 0.418E-02 0.816E-02 DAV: 22 -0.395210502534E+02 -0.32065E-03 -0.16871E-04 400 0.400E-02 0.141E-01 DAV: 23 -0.395210924794E+02 -0.42226E-04 -0.21986E-04 280 0.180E-02 0.815E-02 DAV: 24 -0.395211327543E+02 -0.40275E-04 -0.89176E-05 188 0.179E-02 0.542E-02 DAV: 25 -0.395211731643E+02 -0.40410E-04 -0.10229E-04 195 0.123E-02 0.901E-02 DAV: 26 -0.395211789517E+02 -0.57875E-05 -0.37871E-05 188 0.114E-02 9 F= -.39521179E+02 E0= -.39415068E+02 d E =-.506619E+00 BRION: g(F)= 0.153E+01 g(S)= 0.000E+00 retain N= 8 mean eig=75.20 eig: 515.917 61.042 7.574 7.574 7.263 0.803 0.513 0.902 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.388798837251E+02 0.64129E+00 -0.36835E+02 376 0.713E+01 0.196E+01 DAV: 2 -0.642074827652E+02 -0.25328E+02 -0.85013E+01 600 0.198E+01 0.395E+01 DAV: 3 -0.566878422068E+02 0.75196E+01 -0.10006E+02 628 0.132E+01 0.316E+01 DAV: 4 -0.435396703563E+02 0.13148E+02 -0.20984E+01 467 0.111E+01 0.235E+01 DAV: 5 -0.406067363899E+02 0.29329E+01 -0.81670E+00 648 0.579E+00 0.212E+01 DAV: 6 -0.397042647508E+02 0.90247E+00 -0.80882E+00 618 0.439E+00 0.173E+01 DAV: 7 -0.396975089003E+02 0.67559E-02 -0.46725E+00 672 0.302E+00 0.263E+01 DAV: 8 -0.398509812815E+02 -0.15347E+00 -0.85401E+00 681 0.229E+00 0.206E+01 DAV: 9 -0.389915238181E+02 0.85946E+00 -0.19858E+00 681 0.200E+00 0.122E+01 DAV: 10 -0.388523907593E+02 0.13913E+00 -0.91609E-01 649 0.146E+00 0.709E+00 DAV: 11 -0.387412267668E+02 0.11116E+00 -0.15036E-01 473 0.760E-01 0.542E+00 DAV: 12 -0.387100517902E+02 0.31175E-01 -0.20525E-01 688 0.513E-01 0.380E+00 DAV: 13 -0.387404267955E+02 -0.30375E-01 -0.25517E-01 624 0.512E-01 0.560E+00 DAV: 14 -0.388214930320E+02 -0.81066E-01 -0.39750E-01 688 0.659E-01 0.849E+00 DAV: 15 -0.387287135407E+02 0.92779E-01 -0.53609E-02 418 0.512E-01 0.630E+00 DAV: 16 -0.388279158121E+02 -0.99202E-01 -0.14619E-01 640 0.360E-01 0.817E+00 DAV: 17 -0.386964728665E+02 0.13144E+00 -0.26087E-01 617 0.455E-01 0.402E+00 DAV: 18 -0.387085835840E+02 -0.12111E-01 -0.71772E-02 603 0.352E-01 0.321E+00 DAV: 19 -0.387146256875E+02 -0.60421E-02 -0.13010E-02 496 0.216E-01 0.265E+00 DAV: 20 -0.387140169208E+02 0.60877E-03 -0.39304E-03 624 0.125E-01 0.236E+00 DAV: 21 -0.387105420128E+02 0.34749E-02 -0.32305E-03 656 0.839E-02 0.189E+00 DAV: 22 -0.387100956447E+02 0.44637E-03 -0.21444E-03 496 0.875E-02 0.161E+00 DAV: 23 -0.387061826371E+02 0.39130E-02 -0.11317E-02 688 0.105E-01 0.737E-01 DAV: 24 -0.387095065153E+02 -0.33239E-02 -0.15657E-03 544 0.131E-01 0.580E-01 DAV: 25 -0.387106062664E+02 -0.10998E-02 -0.40814E-04 584 0.703E-02 0.521E-01 DAV: 26 -0.387108957651E+02 -0.28950E-03 -0.38975E-03 608 0.548E-02 0.525E-01 DAV: 27 -0.387106290504E+02 0.26671E-03 -0.46059E-04 432 0.548E-02 0.304E-01 DAV: 28 -0.387106336678E+02 -0.46174E-05 -0.15148E-03 504 0.346E-02 0.349E-01 DAV: 29 -0.387106610676E+02 -0.27400E-04 -0.48188E-04 464 0.447E-02 0.486E-02 DAV: 30 -0.387107161709E+02 -0.55103E-04 -0.33137E-05 280 0.172E-02 0.751E-02 DAV: 31 -0.387107205752E+02 -0.44043E-05 -0.59907E-05 272 0.103E-02 10 F= -.38710721E+02 E0= -.38610561E+02 d E =0.810458E+00 BRION: g(F)= 0.324E+01 g(S)= 0.000E+00 retain N= 9 mean eig=89.99 eig: 613.005125.256 46.203 10.398 6.413 6.413 0.805 0.495 0.942 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210536050708E+02 0.17657E+02 -0.15804E+03 408 0.160E+02 0.432E+01 DAV: 2 -0.853440887132E+02 -0.64290E+02 -0.40992E+02 525 0.428E+01 0.454E+01 DAV: 3 -0.636822384345E+02 0.21662E+02 -0.28170E+02 564 0.215E+01 0.356E+01 DAV: 4 -0.405706232717E+02 0.23112E+02 -0.48572E+01 472 0.152E+01 0.267E+01 DAV: 5 -0.361405771243E+02 0.44300E+01 -0.16045E+01 584 0.952E+00 0.260E+01 DAV: 6 -0.405107012844E+02 -0.43701E+01 -0.17776E+01 617 0.610E+00 0.305E+01 DAV: 7 -0.378128093785E+02 0.26979E+01 -0.10193E+01 595 0.495E+00 0.227E+01 DAV: 8 -0.372181847010E+02 0.59462E+00 -0.71723E+00 642 0.306E+00 0.318E+01 DAV: 9 -0.350429503164E+02 0.21752E+01 -0.30254E+00 657 0.274E+00 0.255E+01 DAV: 10 -0.341487484216E+02 0.89420E+00 -0.13099E+00 595 0.200E+00 0.243E+01 DAV: 11 -0.349386501617E+02 -0.78990E+00 -0.85625E+00 688 0.211E+00 0.219E+01 DAV: 12 -0.345321039687E+02 0.40655E+00 -0.13166E+00 624 0.187E+00 0.187E+01 DAV: 13 -0.340025287276E+02 0.52958E+00 -0.25344E+00 624 0.136E+00 0.190E+01 DAV: 14 -0.340357491486E+02 -0.33220E-01 -0.20853E+00 624 0.133E+00 0.189E+01 DAV: 15 -0.342153260402E+02 -0.17958E+00 -0.74287E-01 672 0.988E-01 0.147E+01 DAV: 16 -0.334552784049E+02 0.76005E+00 -0.65221E-01 624 0.976E-01 0.878E+00 DAV: 17 -0.336318779070E+02 -0.17660E+00 -0.20218E+00 688 0.119E+00 0.160E+01 DAV: 18 -0.334795877569E+02 0.15229E+00 -0.22029E-01 436 0.749E-01 0.120E+01 DAV: 19 -0.334266182020E+02 0.52970E-01 -0.12825E-01 624 0.343E-01 0.815E+00 DAV: 20 -0.333897657631E+02 0.36852E-01 -0.34080E-01 624 0.431E-01 0.446E+00 DAV: 21 -0.334129937064E+02 -0.23228E-01 -0.43279E-01 688 0.522E-01 0.538E+00 DAV: 22 -0.333935807158E+02 0.19413E-01 -0.17160E-01 548 0.467E-01 0.231E+00 DAV: 23 -0.334611788073E+02 -0.67598E-01 -0.33004E-01 656 0.430E-01 0.665E+00 DAV: 24 -0.334057684330E+02 0.55410E-01 -0.39326E-02 447 0.370E-01 0.463E+00 DAV: 25 -0.333914719368E+02 0.14296E-01 -0.42536E-02 664 0.193E-01 0.306E+00 DAV: 26 -0.333905223918E+02 0.94955E-03 -0.61912E-02 624 0.246E-01 0.986E-01 DAV: 27 -0.333973843486E+02 -0.68620E-02 -0.30740E-03 376 0.217E-01 0.103E+00 DAV: 28 -0.333965783297E+02 0.80602E-03 -0.28450E-03 624 0.829E-02 0.518E-01 DAV: 29 -0.333974271647E+02 -0.84883E-03 -0.11681E-03 681 0.674E-02 0.560E-01 DAV: 30 -0.333975720866E+02 -0.14492E-03 -0.15563E-03 592 0.541E-02 0.435E-01 DAV: 31 -0.333980356604E+02 -0.46357E-03 -0.17604E-03 479 0.504E-02 0.697E-01 DAV: 32 -0.333977144637E+02 0.32120E-03 -0.18124E-03 582 0.493E-02 0.648E-01 DAV: 33 -0.333974582212E+02 0.25624E-03 -0.10143E-03 406 0.482E-02 0.171E-01 DAV: 34 -0.333978423947E+02 -0.38417E-03 -0.13177E-03 463 0.366E-02 0.417E-01 DAV: 35 -0.333976720119E+02 0.17038E-03 -0.54098E-04 376 0.353E-02 0.634E-02 DAV: 36 -0.333977574452E+02 -0.85433E-04 -0.12340E-04 220 0.170E-02 0.117E-01 DAV: 37 -0.333977727777E+02 -0.15333E-04 -0.24217E-05 188 0.148E-02 0.115E-01 DAV: 38 -0.333977723835E+02 0.39418E-06 -0.60752E-05 188 0.762E-03 11 F= -.33397772E+02 E0= -.33282022E+02 d E =0.531295E+01 BRION: g(F)= 0.575E+02 g(S)= 0.000E+00 retain N= 10 mean eig=***** eig: 744.449453.609133.320 47.907 7.408 7.408 5.203 0.803 0.476 0.864 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.345701004506E+02 -0.11723E+01 -0.76282E+02 376 0.933E+01 0.243E+01 DAV: 2 -0.750323843254E+02 -0.40462E+02 -0.33150E+02 632 0.217E+01 0.431E+01 DAV: 3 -0.485020615977E+02 0.26530E+02 -0.20040E+02 575 0.208E+01 0.287E+01 DAV: 4 -0.389854776519E+02 0.95166E+01 -0.64318E+01 632 0.166E+01 0.256E+01 DAV: 5 -0.341672506100E+02 0.48182E+01 -0.11986E+01 569 0.819E+00 0.174E+01 DAV: 6 -0.335857238243E+02 0.58153E+00 -0.10667E+01 648 0.502E+00 0.151E+01 DAV: 7 -0.327085929047E+02 0.87713E+00 -0.33457E+00 616 0.319E+00 0.192E+01 DAV: 8 -0.332332050651E+02 -0.52461E+00 -0.69256E+00 681 0.234E+00 0.184E+01 DAV: 9 -0.327760494103E+02 0.45716E+00 -0.19824E+00 648 0.152E+00 0.116E+01 DAV: 10 -0.326038940235E+02 0.17216E+00 -0.79670E-01 640 0.124E+00 0.103E+01 DAV: 11 -0.325685969508E+02 0.35297E-01 -0.56475E-01 688 0.840E-01 0.874E+00 DAV: 12 -0.326331163544E+02 -0.64519E-01 -0.15175E+00 688 0.908E-01 0.862E+00 DAV: 13 -0.325891595000E+02 0.43957E-01 -0.58196E-01 649 0.920E-01 0.619E+00 DAV: 14 -0.325804121721E+02 0.87473E-02 -0.74651E-01 688 0.799E-01 0.912E+00 DAV: 15 -0.325469950694E+02 0.33417E-01 -0.49792E-01 681 0.796E-01 0.776E+00 DAV: 16 -0.324978533778E+02 0.49142E-01 -0.53803E-02 544 0.588E-01 0.599E+00 DAV: 17 -0.328223033347E+02 -0.32445E+00 -0.12107E+00 688 0.102E+00 0.872E+00 DAV: 18 -0.326111959615E+02 0.21111E+00 -0.68440E-02 593 0.723E-01 0.748E+00 DAV: 19 -0.327785135602E+02 -0.16732E+00 -0.51041E-01 656 0.547E-01 0.996E+00 DAV: 20 -0.326873086712E+02 0.91205E-01 -0.14065E-02 465 0.335E-01 0.912E+00 DAV: 21 -0.326053554772E+02 0.81953E-01 -0.25266E-02 688 0.170E-01 0.799E+00 DAV: 22 -0.325469183550E+02 0.58437E-01 -0.29753E-02 688 0.205E-01 0.690E+00 DAV: 23 -0.324669925337E+02 0.79926E-01 -0.12582E-01 688 0.355E-01 0.278E+00 DAV: 24 -0.324814476026E+02 -0.14455E-01 -0.31984E-02 624 0.400E-01 0.113E+00 DAV: 25 -0.324996137078E+02 -0.18166E-01 -0.70161E-03 482 0.280E-01 0.173E+00 DAV: 26 -0.325009303211E+02 -0.13166E-02 -0.13700E-03 616 0.790E-02 0.190E+00 DAV: 27 -0.324972321988E+02 0.36981E-02 -0.22351E-03 688 0.638E-02 0.176E+00 DAV: 28 -0.324939437045E+02 0.32885E-02 -0.48841E-03 624 0.943E-02 0.104E+00 DAV: 29 -0.324960970464E+02 -0.21533E-02 -0.10535E-03 464 0.123E-01 0.800E-01 DAV: 30 -0.324964986188E+02 -0.40157E-03 -0.47827E-04 688 0.446E-02 0.615E-01 DAV: 31 -0.324963314274E+02 0.16719E-03 -0.55860E-04 608 0.383E-02 0.373E-01 DAV: 32 -0.324967130641E+02 -0.38164E-03 -0.14970E-04 560 0.388E-02 0.423E-01 DAV: 33 -0.324963840576E+02 0.32901E-03 -0.35032E-04 624 0.271E-02 0.188E-01 DAV: 34 -0.324965107276E+02 -0.12667E-03 -0.14946E-04 576 0.273E-02 0.109E-01 DAV: 35 -0.324966349465E+02 -0.12422E-03 -0.78088E-05 464 0.233E-02 0.148E-01 DAV: 36 -0.324965692289E+02 0.65718E-04 -0.52060E-05 272 0.126E-02 0.572E-02 DAV: 37 -0.324965915219E+02 -0.22293E-04 -0.23607E-05 296 0.123E-02 0.170E-02 DAV: 38 -0.324966052162E+02 -0.13694E-04 -0.18495E-05 368 0.109E-02 0.259E-02 DAV: 39 -0.324966046191E+02 0.59710E-06 -0.91558E-06 272 0.704E-03 12 F= -.32496605E+02 E0= -.32376883E+02 d E =0.901168E+00 BRION: g(F)= 0.236E+01 g(S)= 0.000E+00 retain N= 7 mean eig=***** eig: 712.794182.424 77.114 10.770 0.528 1.274 4.595 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.309416323576E+02 0.15550E+01 -0.22101E+02 376 0.586E+01 0.974E+00 DAV: 2 -0.424679164343E+02 -0.11526E+02 -0.78721E+01 656 0.152E+01 0.237E+01 DAV: 3 -0.439832463498E+02 -0.15153E+01 -0.52288E+01 688 0.100E+01 0.368E+01 DAV: 4 -0.360167371123E+02 0.79665E+01 -0.46837E+00 573 0.532E+00 0.252E+01 DAV: 5 -0.323571478666E+02 0.36596E+01 -0.19397E+00 688 0.346E+00 0.128E+01 DAV: 6 -0.318773532042E+02 0.47979E+00 -0.93401E-01 664 0.192E+00 0.108E+01 DAV: 7 -0.319419344107E+02 -0.64581E-01 -0.12310E+00 672 0.126E+00 0.142E+01 DAV: 8 -0.316719151574E+02 0.27002E+00 -0.29158E+00 641 0.216E+00 0.115E+01 DAV: 9 -0.315573874470E+02 0.11453E+00 -0.20788E+00 648 0.176E+00 0.903E+00 DAV: 10 -0.314271319302E+02 0.13026E+00 -0.76558E-01 674 0.127E+00 0.425E+00 DAV: 11 -0.314396357285E+02 -0.12504E-01 -0.30773E-01 680 0.808E-01 0.424E+00 DAV: 12 -0.314301919613E+02 0.94438E-02 -0.50459E-02 610 0.437E-01 0.406E+00 DAV: 13 -0.314484303016E+02 -0.18238E-01 -0.78061E-02 688 0.294E-01 0.505E+00 DAV: 14 -0.314097660914E+02 0.38664E-01 -0.68961E-02 674 0.370E-01 0.358E+00 DAV: 15 -0.314049171432E+02 0.48489E-02 -0.10762E-01 712 0.428E-01 0.161E+00 DAV: 16 -0.314205242034E+02 -0.15607E-01 -0.52432E-02 688 0.412E-01 0.284E+00 DAV: 17 -0.314149701154E+02 0.55541E-02 -0.19323E-02 658 0.282E-01 0.309E+00 DAV: 18 -0.314055606180E+02 0.94095E-02 -0.12217E-02 624 0.160E-01 0.215E+00 DAV: 19 -0.314074017681E+02 -0.18412E-02 -0.18136E-02 667 0.145E-01 0.188E+00 DAV: 20 -0.314099730397E+02 -0.25713E-02 -0.49535E-03 688 0.165E-01 0.164E+00 DAV: 21 -0.314105434123E+02 -0.57037E-03 -0.64664E-03 720 0.141E-01 0.113E+00 DAV: 22 -0.314123704332E+02 -0.18270E-02 -0.27789E-03 649 0.128E-01 0.607E-01 DAV: 23 -0.314137094483E+02 -0.13390E-02 -0.47365E-04 602 0.758E-02 0.504E-01 DAV: 24 -0.314139721040E+02 -0.26266E-03 -0.70373E-04 674 0.451E-02 0.330E-01 DAV: 25 -0.314143413990E+02 -0.36930E-03 -0.55841E-04 674 0.556E-02 0.136E-01 DAV: 26 -0.314146293387E+02 -0.28794E-03 -0.32006E-04 624 0.433E-02 0.172E-01 DAV: 27 -0.314146657232E+02 -0.36385E-04 -0.11081E-04 395 0.302E-02 0.838E-02 DAV: 28 -0.314147288883E+02 -0.63165E-04 -0.12254E-04 512 0.213E-02 0.124E-01 DAV: 29 -0.314147215883E+02 0.73000E-05 -0.24998E-05 321 0.198E-02 13 F= -.31414722E+02 E0= -.31300708E+02 d E =0.108188E+01 BRION: g(F)= 0.165E+01 g(S)= 0.000E+00 retain N= 8 mean eig=***** eig: 728.981183.216 71.157 71.157 0.509 1.821 5.901 5.901 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.313890430715E+02 0.25686E-01 -0.32895E+01 376 0.232E+01 0.225E+00 DAV: 2 -0.330232943592E+02 -0.16343E+01 -0.74773E+00 688 0.462E+00 0.137E+01 DAV: 3 -0.328841730969E+02 0.13912E+00 -0.75469E+00 639 0.305E+00 0.243E+01 DAV: 4 -0.315165792204E+02 0.13676E+01 -0.23148E+00 672 0.198E+00 0.106E+01 DAV: 5 -0.314409978283E+02 0.75581E-01 -0.63405E-01 616 0.124E+00 0.471E+00 DAV: 6 -0.316342587845E+02 -0.19326E+00 -0.10430E+00 688 0.878E-01 0.109E+01 DAV: 7 -0.314481103425E+02 0.18615E+00 -0.67495E-01 624 0.654E-01 0.357E+00 DAV: 8 -0.314472769534E+02 0.83339E-03 -0.25205E-01 496 0.453E-01 0.126E+00 DAV: 9 -0.314528698708E+02 -0.55929E-02 -0.52094E-02 720 0.279E-01 0.133E+00 DAV: 10 -0.314485662282E+02 0.43036E-02 -0.28642E-02 688 0.230E-01 0.673E-01 DAV: 11 -0.314498863098E+02 -0.13201E-02 -0.11437E-02 688 0.150E-01 0.478E-01 DAV: 12 -0.314499559537E+02 -0.69644E-04 -0.70158E-03 706 0.113E-01 0.434E-01 DAV: 13 -0.314495923510E+02 0.36360E-03 -0.47136E-03 720 0.876E-02 0.290E-01 DAV: 14 -0.314496984060E+02 -0.10606E-03 -0.22884E-03 666 0.673E-02 0.286E-01 DAV: 15 -0.314495982290E+02 0.10018E-03 -0.11202E-03 688 0.453E-02 0.218E-01 DAV: 16 -0.314496225827E+02 -0.24354E-04 -0.37401E-04 592 0.336E-02 0.148E-01 DAV: 17 -0.314496432725E+02 -0.20690E-04 -0.19895E-04 592 0.269E-02 0.917E-02 DAV: 18 -0.314496511753E+02 -0.79028E-05 -0.11786E-04 536 0.181E-02 0.697E-02 DAV: 19 -0.314496582111E+02 -0.70358E-05 -0.57436E-05 432 0.146E-02 14 F= -.31449658E+02 E0= -.31338985E+02 d E =-.349366E-01 BRION: g(F)= 0.144E+01 g(S)= 0.000E+00 retain N= 9 mean eig=***** eig: 936.135304.939 73.819 73.819 25.400 0.593 1.670 5.633 5.633 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.311714918017E+02 0.27816E+00 -0.12141E+02 376 0.437E+01 0.407E+00 DAV: 2 -0.358589644970E+02 -0.46875E+01 -0.24893E+01 688 0.835E+00 0.284E+01 DAV: 3 -0.349485760755E+02 0.91039E+00 -0.16187E+01 660 0.452E+00 0.238E+01 DAV: 4 -0.332606731091E+02 0.16879E+01 -0.76714E+00 688 0.326E+00 0.220E+01 DAV: 5 -0.314049455536E+02 0.18557E+01 -0.19623E+00 600 0.271E+00 0.448E+00 DAV: 6 -0.315524820586E+02 -0.14754E+00 -0.11021E+00 680 0.172E+00 0.729E+00 DAV: 7 -0.316466427762E+02 -0.94161E-01 -0.75048E-01 624 0.994E-01 0.117E+01 DAV: 8 -0.314249981282E+02 0.22164E+00 -0.83397E-01 688 0.731E-01 0.213E+00 DAV: 9 -0.314555420446E+02 -0.30544E-01 -0.14824E-01 587 0.480E-01 0.195E+00 DAV: 10 -0.314587181695E+02 -0.31761E-02 -0.14999E-01 688 0.283E-01 0.178E+00 DAV: 11 -0.314545521972E+02 0.41660E-02 -0.61634E-02 667 0.233E-01 0.175E+00 DAV: 12 -0.314544274395E+02 0.12476E-03 -0.50947E-02 656 0.286E-01 0.114E+00 DAV: 13 -0.314532240035E+02 0.12034E-02 -0.34603E-02 681 0.219E-01 0.109E+00 DAV: 14 -0.314531114885E+02 0.11251E-03 -0.24797E-02 706 0.193E-01 0.744E-01 DAV: 15 -0.314532842710E+02 -0.17278E-03 -0.11550E-02 674 0.163E-01 0.838E-01 DAV: 16 -0.314524478183E+02 0.83645E-03 -0.48247E-03 656 0.106E-01 0.401E-01 DAV: 17 -0.314528467884E+02 -0.39897E-03 -0.22597E-03 688 0.851E-02 0.499E-01 DAV: 18 -0.314527298694E+02 0.11692E-03 -0.10118E-03 680 0.605E-02 0.244E-01 DAV: 19 -0.314529646547E+02 -0.23479E-03 -0.64767E-04 688 0.473E-02 0.136E-01 DAV: 20 -0.314529890157E+02 -0.24361E-04 -0.18449E-04 552 0.301E-02 0.628E-02 DAV: 21 -0.314530029297E+02 -0.13914E-04 -0.75298E-05 426 0.177E-02 0.398E-02 DAV: 22 -0.314530232495E+02 -0.20320E-04 -0.31890E-05 352 0.174E-02 0.325E-02 DAV: 23 -0.314530283375E+02 -0.50880E-05 -0.16053E-05 258 0.105E-02 15 F= -.31453028E+02 E0= -.31337047E+02 d E =-.337013E-02 BRION: g(F)= 0.183E+01 g(S)= 0.000E+00 retain N= 6 mean eig=***** eig: 903.215 40.328 40.328 0.720 6.788 22.415 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.271927199723E+02 0.42603E+01 -0.52714E+02 376 0.875E+01 0.188E+01 DAV: 2 -0.607704861752E+02 -0.33578E+02 -0.20922E+02 674 0.229E+01 0.422E+01 DAV: 3 -0.492406281607E+02 0.11530E+02 -0.11254E+02 553 0.156E+01 0.334E+01 DAV: 4 -0.386746519102E+02 0.10566E+02 -0.31106E+01 501 0.136E+01 0.297E+01 DAV: 5 -0.325498244393E+02 0.61248E+01 -0.79048E+00 664 0.624E+00 0.257E+01 DAV: 6 -0.310743807370E+02 0.14754E+01 -0.27665E+00 635 0.253E+00 0.177E+01 DAV: 7 -0.326289232860E+02 -0.15545E+01 -0.12732E+01 688 0.393E+00 0.331E+01 DAV: 8 -0.318435762754E+02 0.78535E+00 -0.82405E+00 688 0.390E+00 0.309E+01 DAV: 9 -0.298327651281E+02 0.20108E+01 -0.40812E+00 688 0.268E+00 0.162E+01 DAV: 10 -0.293530345572E+02 0.47973E+00 -0.26355E+00 688 0.252E+00 0.990E+00 DAV: 11 -0.293754215438E+02 -0.22387E-01 -0.10440E+00 681 0.142E+00 0.851E+00 DAV: 12 -0.293341331372E+02 0.41288E-01 -0.98656E-02 640 0.671E-01 0.802E+00 DAV: 13 -0.294331456685E+02 -0.99013E-01 -0.18148E-01 681 0.473E-01 0.101E+01 DAV: 14 -0.293939482008E+02 0.39197E-01 -0.14192E-01 720 0.384E-01 0.901E+00 DAV: 15 -0.292569768686E+02 0.13697E+00 -0.17928E-01 681 0.446E-01 0.552E+00 DAV: 16 -0.292436415484E+02 0.13335E-01 -0.40659E-01 688 0.608E-01 0.502E+00 DAV: 17 -0.292302010108E+02 0.13441E-01 -0.15371E-02 521 0.427E-01 0.437E+00 DAV: 18 -0.292330617860E+02 -0.28608E-02 -0.13350E-02 688 0.161E-01 0.486E+00 DAV: 19 -0.292315267977E+02 0.15350E-02 -0.24736E-01 681 0.332E-01 0.305E+00 DAV: 20 -0.292600414962E+02 -0.28515E-01 -0.69517E-02 681 0.416E-01 0.449E+00 DAV: 21 -0.292872006537E+02 -0.27159E-01 -0.29975E-01 688 0.578E-01 0.599E+00 DAV: 22 -0.292301932534E+02 0.57007E-01 -0.36348E-02 546 0.466E-01 0.386E+00 DAV: 23 -0.292261069431E+02 0.40863E-02 -0.48562E-02 688 0.236E-01 0.259E+00 DAV: 24 -0.292348962733E+02 -0.87893E-02 -0.14163E-02 688 0.193E-01 0.238E+00 DAV: 25 -0.292349607715E+02 -0.64498E-04 -0.42333E-03 561 0.127E-01 0.218E+00 DAV: 26 -0.292310865905E+02 0.38742E-02 -0.52496E-03 688 0.766E-02 0.153E+00 DAV: 27 -0.292300010715E+02 0.10855E-02 -0.10726E-02 688 0.133E-01 0.505E-01 DAV: 28 -0.292350725411E+02 -0.50715E-02 -0.30572E-03 502 0.151E-01 0.851E-01 DAV: 29 -0.292340772929E+02 0.99525E-03 -0.14813E-03 544 0.621E-02 0.607E-01 DAV: 30 -0.292340173544E+02 0.59938E-04 -0.60510E-04 608 0.415E-02 0.381E-01 DAV: 31 -0.292342123863E+02 -0.19503E-03 -0.61203E-04 656 0.446E-02 0.141E-01 DAV: 32 -0.292345231903E+02 -0.31080E-03 -0.12778E-04 602 0.432E-02 0.104E-01 DAV: 33 -0.292345772756E+02 -0.54085E-04 -0.11639E-04 584 0.225E-02 0.354E-02 DAV: 34 -0.292346124403E+02 -0.35165E-04 -0.73853E-05 364 0.184E-02 0.867E-02 DAV: 35 -0.292346002545E+02 0.12186E-04 -0.45094E-05 216 0.119E-02 0.352E-02 DAV: 36 -0.292346068619E+02 -0.66074E-05 -0.11655E-05 202 0.707E-03 16 F= -.29234607E+02 E0= -.29104606E+02 d E =0.221842E+01 BRION: g(F)= 0.673E+00 g(S)= 0.000E+00 retain N= 6 mean eig=82.65 eig: 299.897147.421 32.577 0.291 7.316 8.389 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.299803549850E+02 -0.74575E+00 -0.23884E+02 376 0.621E+01 0.501E+00 DAV: 2 -0.321435374257E+02 -0.21632E+01 -0.14844E+01 512 0.102E+01 0.183E+01 DAV: 3 -0.331426240363E+02 -0.99909E+00 -0.12270E+01 720 0.429E+00 0.279E+01 DAV: 4 -0.331985814666E+02 -0.55957E-01 -0.10380E+01 688 0.317E+00 0.241E+01 DAV: 5 -0.315268744377E+02 0.16717E+01 -0.36466E+00 680 0.223E+00 0.161E+01 DAV: 6 -0.314024399232E+02 0.12443E+00 -0.45678E+00 656 0.211E+00 0.163E+01 DAV: 7 -0.311351432410E+02 0.26730E+00 -0.24940E+00 645 0.157E+00 0.124E+01 DAV: 8 -0.309925139840E+02 0.14263E+00 -0.22997E+00 688 0.124E+00 0.896E+00 DAV: 9 -0.309154583746E+02 0.77056E-01 -0.18832E-01 672 0.808E-01 0.485E+00 DAV: 10 -0.308999677024E+02 0.15491E-01 -0.90742E-02 656 0.398E-01 0.315E+00 DAV: 11 -0.309064707366E+02 -0.65030E-02 -0.98104E-02 720 0.326E-01 0.198E+00 DAV: 12 -0.309086186353E+02 -0.21479E-02 -0.10406E-01 720 0.307E-01 0.232E+00 DAV: 13 -0.309031372173E+02 0.54814E-02 -0.36726E-02 672 0.232E-01 0.242E+00 DAV: 14 -0.309013099750E+02 0.18272E-02 -0.18065E-02 720 0.206E-01 0.210E+00 DAV: 15 -0.309002559841E+02 0.10540E-02 -0.17153E-02 688 0.200E-01 0.142E+00 DAV: 16 -0.308991884774E+02 0.10675E-02 -0.14830E-02 720 0.164E-01 0.943E-01 DAV: 17 -0.308994288166E+02 -0.24034E-03 -0.35725E-03 608 0.114E-01 0.467E-01 DAV: 18 -0.308998371660E+02 -0.40835E-03 -0.20817E-03 688 0.741E-02 0.213E-01 DAV: 19 -0.309000263153E+02 -0.18915E-03 -0.69440E-04 577 0.587E-02 0.147E-01 DAV: 20 -0.309001383876E+02 -0.11207E-03 -0.39458E-04 688 0.392E-02 0.125E-01 DAV: 21 -0.309001850119E+02 -0.46624E-04 -0.28725E-04 568 0.314E-02 0.998E-02 DAV: 22 -0.309001886692E+02 -0.36573E-05 -0.57728E-05 424 0.207E-02 17 F= -.30900189E+02 E0= -.30782404E+02 d E =-.166558E+01 BRION: g(F)= 0.129E+01 g(S)= 0.000E+00 retain N= 7 mean eig=***** eig: 360.574214.374 84.542 36.945 0.252 9.599 7.316 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.266465884101E+02 0.42536E+01 -0.44996E+02 376 0.853E+01 0.136E+01 DAV: 2 -0.561821074057E+02 -0.29536E+02 -0.15340E+02 664 0.223E+01 0.410E+01 DAV: 3 -0.374686506815E+02 0.18713E+02 -0.53545E+01 600 0.116E+01 0.299E+01 DAV: 4 -0.342772835667E+02 0.31914E+01 -0.36523E+01 581 0.124E+01 0.276E+01 DAV: 5 -0.286081312862E+02 0.56692E+01 -0.53619E+00 672 0.534E+00 0.135E+01 DAV: 6 -0.306685758984E+02 -0.20604E+01 -0.11737E+01 688 0.384E+00 0.216E+01 DAV: 7 -0.291977827759E+02 0.14708E+01 -0.44702E+00 657 0.283E+00 0.165E+01 DAV: 8 -0.288040241672E+02 0.39376E+00 -0.22969E+00 680 0.172E+00 0.125E+01 DAV: 9 -0.286036334836E+02 0.20039E+00 -0.96864E-01 688 0.110E+00 0.781E+00 DAV: 10 -0.285985454277E+02 0.50881E-02 -0.43671E-01 673 0.763E-01 0.593E+00 DAV: 11 -0.285792492890E+02 0.19296E-01 -0.25705E-01 688 0.603E-01 0.253E+00 DAV: 12 -0.286113113573E+02 -0.32062E-01 -0.17194E-01 673 0.520E-01 0.491E+00 DAV: 13 -0.285849239960E+02 0.26387E-01 -0.23337E-01 642 0.438E-01 0.243E+00 DAV: 14 -0.286126259171E+02 -0.27702E-01 -0.11254E-01 720 0.449E-01 0.589E+00 DAV: 15 -0.285850516293E+02 0.27574E-01 -0.16541E-02 562 0.317E-01 0.438E+00 DAV: 16 -0.285861611842E+02 -0.11096E-02 -0.35173E-02 681 0.179E-01 0.332E+00 DAV: 17 -0.285882523667E+02 -0.20912E-02 -0.28341E-02 681 0.228E-01 0.300E+00 DAV: 18 -0.285842384418E+02 0.40139E-02 -0.18630E-02 672 0.212E-01 0.178E+00 DAV: 19 -0.286041502375E+02 -0.19912E-01 -0.98949E-02 688 0.287E-01 0.321E+00 DAV: 20 -0.285880236017E+02 0.16127E-01 -0.86158E-03 451 0.270E-01 0.217E+00 DAV: 21 -0.285877544338E+02 0.26917E-03 -0.53137E-03 688 0.935E-02 0.195E+00 DAV: 22 -0.285844349351E+02 0.33195E-02 -0.71131E-03 674 0.950E-02 0.911E-01 DAV: 23 -0.285867803376E+02 -0.23454E-02 -0.41401E-03 681 0.120E-01 0.728E-01 DAV: 24 -0.285879852340E+02 -0.12049E-02 -0.13310E-03 618 0.915E-02 0.540E-01 DAV: 25 -0.285879348360E+02 0.50398E-04 -0.36021E-04 585 0.331E-02 0.409E-01 DAV: 26 -0.285879289811E+02 0.58549E-05 -0.22464E-04 523 0.310E-02 0.250E-01 DAV: 27 -0.285880406325E+02 -0.11165E-03 -0.48128E-04 656 0.333E-02 0.686E-02 DAV: 28 -0.285881777604E+02 -0.13713E-03 -0.45523E-05 427 0.391E-02 0.524E-02 DAV: 29 -0.285881893765E+02 -0.11616E-04 -0.18893E-05 251 0.888E-03 0.967E-02 DAV: 30 -0.285881814500E+02 0.79264E-05 -0.75448E-05 308 0.100E-02 18 F= -.28588181E+02 E0= -.28465674E+02 d E =0.231201E+01 BRION: g(F)= 0.456E+00 g(S)= 0.000E+00 retain N= 7 mean eig=***** eig: 494.761120.158 51.490 49.426 0.365 7.264 10.220 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.280124769905E+02 0.57571E+00 -0.38794E+01 376 0.257E+01 0.143E+00 DAV: 2 -0.290145111509E+02 -0.10020E+01 -0.34826E+00 528 0.374E+00 0.179E+01 DAV: 3 -0.283336806340E+02 0.68083E+00 -0.16514E+00 520 0.186E+00 0.984E+00 DAV: 4 -0.282120047491E+02 0.12168E+00 -0.58544E-01 688 0.133E+00 0.881E+00 DAV: 5 -0.281934373292E+02 0.18567E-01 -0.12434E+00 688 0.880E-01 0.851E+00 DAV: 6 -0.281896954664E+02 0.37419E-02 -0.76414E-01 600 0.673E-01 0.799E+00 DAV: 7 -0.281468937145E+02 0.42802E-01 -0.70609E-01 674 0.662E-01 0.513E+00 DAV: 8 -0.281015412968E+02 0.45352E-01 -0.21003E-01 688 0.658E-01 0.207E+00 DAV: 9 -0.281067716350E+02 -0.52303E-02 -0.55956E-02 672 0.437E-01 0.147E+00 DAV: 10 -0.281060471955E+02 0.72444E-03 -0.31697E-02 660 0.238E-01 0.112E+00 DAV: 11 -0.281044767702E+02 0.15704E-02 -0.22707E-02 624 0.153E-01 0.626E-01 DAV: 12 -0.281045055161E+02 -0.28746E-04 -0.10962E-02 688 0.124E-01 0.376E-01 DAV: 13 -0.281045265604E+02 -0.21044E-04 -0.56354E-03 688 0.105E-01 0.481E-01 DAV: 14 -0.281044878939E+02 0.38666E-04 -0.26397E-03 720 0.817E-02 0.314E-01 DAV: 15 -0.281044438008E+02 0.44093E-04 -0.15808E-03 688 0.690E-02 0.172E-01 DAV: 16 -0.281044598410E+02 -0.16040E-04 -0.71274E-04 688 0.467E-02 0.156E-01 DAV: 17 -0.281044223517E+02 0.37489E-04 -0.32806E-04 640 0.277E-02 0.897E-02 DAV: 18 -0.281044604712E+02 -0.38120E-04 -0.16969E-04 632 0.203E-02 0.576E-02 DAV: 19 -0.281044724466E+02 -0.11975E-04 -0.90297E-05 418 0.192E-02 0.771E-02 DAV: 20 -0.281044680393E+02 0.44074E-05 -0.26076E-05 223 0.113E-02 19 F= -.28104468E+02 E0= -.27984992E+02 d E =0.483713E+00 BRION: g(F)= 0.417E+00 g(S)= 0.000E+00 retain N= 6 mean eig=88.97 eig: 338.371139.571 38.375 2.247 7.617 7.617 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.270400819495E+02 0.10644E+01 -0.16138E+02 376 0.505E+01 0.455E+00 DAV: 2 -0.306655015461E+02 -0.36254E+01 -0.17195E+01 680 0.817E+00 0.291E+01 DAV: 3 -0.295118050270E+02 0.11537E+01 -0.11520E+01 660 0.421E+00 0.221E+01 DAV: 4 -0.288909007438E+02 0.62090E+00 -0.66199E+00 672 0.324E+00 0.202E+01 DAV: 5 -0.282298271801E+02 0.66107E+00 -0.17095E+00 660 0.301E+00 0.215E+01 DAV: 6 -0.283038616052E+02 -0.74034E-01 -0.50801E+00 688 0.202E+00 0.170E+01 DAV: 7 -0.279230913035E+02 0.38077E+00 -0.20736E+00 624 0.170E+00 0.124E+01 DAV: 8 -0.276502532029E+02 0.27284E+00 -0.10283E+00 648 0.115E+00 0.815E+00 DAV: 9 -0.276178541261E+02 0.32399E-01 -0.22675E-01 650 0.601E-01 0.636E+00 DAV: 10 -0.275713287274E+02 0.46525E-01 -0.17157E-01 688 0.452E-01 0.257E+00 DAV: 11 -0.275806708756E+02 -0.93421E-02 -0.94636E-02 699 0.365E-01 0.194E+00 DAV: 12 -0.275793721275E+02 0.12987E-02 -0.82937E-02 688 0.297E-01 0.245E+00 DAV: 13 -0.275772359590E+02 0.21362E-02 -0.24705E-02 683 0.241E-01 0.253E+00 DAV: 14 -0.275774162132E+02 -0.18025E-03 -0.20400E-02 713 0.202E-01 0.231E+00 DAV: 15 -0.275735963128E+02 0.38199E-02 -0.13960E-02 720 0.166E-01 0.161E+00 DAV: 16 -0.275725855126E+02 0.10108E-02 -0.76297E-03 720 0.150E-01 0.862E-01 DAV: 17 -0.275738595540E+02 -0.12740E-02 -0.70780E-03 699 0.129E-01 0.840E-01 DAV: 18 -0.275734037085E+02 0.45585E-03 -0.34353E-03 640 0.101E-01 0.386E-01 DAV: 19 -0.275736126660E+02 -0.20896E-03 -0.16523E-03 674 0.748E-02 0.187E-01 DAV: 20 -0.275737706248E+02 -0.15796E-03 -0.69125E-04 688 0.535E-02 0.187E-01 DAV: 21 -0.275737666082E+02 0.40166E-05 -0.40284E-04 666 0.396E-02 0.144E-01 DAV: 22 -0.275737739181E+02 -0.73099E-05 -0.12357E-04 560 0.253E-02 0.122E-01 DAV: 23 -0.275737852211E+02 -0.11303E-04 -0.67465E-05 434 0.191E-02 0.881E-02 DAV: 24 -0.275737917187E+02 -0.64976E-05 -0.26384E-05 272 0.128E-02 20 F= -.27573792E+02 E0= -.27447787E+02 d E =0.530676E+00 BRION: g(F)= 0.316E+00 g(S)= 0.000E+00 retain N= 7 mean eig=***** eig: 444.017167.251 92.940 22.432 2.463 8.002 8.002 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.275538538640E+02 0.19931E-01 -0.11702E+00 376 0.442E+00 0.187E-01 DAV: 2 -0.275679556994E+02 -0.14102E-01 -0.64777E-02 464 0.520E-01 0.276E+00 DAV: 3 -0.275560391709E+02 0.11917E-01 -0.56836E-02 598 0.226E-01 0.135E+00 DAV: 4 -0.275604972781E+02 -0.44581E-02 -0.34222E-02 688 0.179E-01 0.190E+00 DAV: 5 -0.275563292487E+02 0.41680E-02 -0.31465E-02 681 0.196E-01 0.122E+00 DAV: 6 -0.275575510203E+02 -0.12218E-02 -0.17289E-02 688 0.145E-01 0.114E+00 DAV: 7 -0.275566297251E+02 0.92130E-03 -0.98409E-03 561 0.135E-01 0.654E-01 DAV: 8 -0.275565068724E+02 0.12285E-03 -0.41657E-03 688 0.100E-01 0.419E-01 DAV: 9 -0.275562637722E+02 0.24310E-03 -0.21205E-03 681 0.785E-02 0.179E-01 DAV: 10 -0.275562614470E+02 0.23252E-05 -0.75597E-04 666 0.440E-02 0.132E-01 DAV: 11 -0.275562802534E+02 -0.18806E-04 -0.48170E-04 553 0.254E-02 0.125E-01 DAV: 12 -0.275562468354E+02 0.33418E-04 -0.34152E-04 608 0.237E-02 0.686E-02 DAV: 13 -0.275562421802E+02 0.46553E-05 -0.14116E-04 473 0.187E-02 0.468E-02 DAV: 14 -0.275562396738E+02 0.25064E-05 -0.60826E-05 376 0.136E-02 21 F= -.27556240E+02 E0= -.27430643E+02 d E =0.175520E-01 BRION: g(F)= 0.315E+00 g(S)= 0.000E+00 retain N= 8 mean eig=***** eig: 583.189255.876165.451 49.265 3.119 7.904 7.904 13.658 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.259892052505E+02 0.15670E+01 -0.17274E+02 376 0.551E+01 0.323E+00 DAV: 2 -0.277671747111E+02 -0.17780E+01 -0.10208E+01 480 0.860E+00 0.154E+01 DAV: 3 -0.283706821609E+02 -0.60351E+00 -0.59851E+00 621 0.311E+00 0.293E+01 DAV: 4 -0.271636141859E+02 0.12071E+01 -0.45165E+00 666 0.183E+00 0.184E+01 DAV: 5 -0.268452031740E+02 0.31841E+00 -0.32100E+00 659 0.186E+00 0.145E+01 DAV: 6 -0.270364418423E+02 -0.19124E+00 -0.33174E+00 688 0.166E+00 0.167E+01 DAV: 7 -0.265692973149E+02 0.46714E+00 -0.11142E+00 688 0.153E+00 0.736E+00 DAV: 8 -0.266020182823E+02 -0.32721E-01 -0.53429E-01 530 0.112E+00 0.679E+00 DAV: 9 -0.265822167208E+02 0.19802E-01 -0.56539E-01 688 0.736E-01 0.547E+00 DAV: 10 -0.265202061627E+02 0.62011E-01 -0.14548E-01 656 0.560E-01 0.215E+00 DAV: 11 -0.265276489106E+02 -0.74427E-02 -0.59637E-02 688 0.354E-01 0.171E+00 DAV: 12 -0.265234739276E+02 0.41750E-02 -0.37830E-02 681 0.276E-01 0.984E-01 DAV: 13 -0.265244366665E+02 -0.96274E-03 -0.29603E-02 688 0.241E-01 0.112E+00 DAV: 14 -0.265237390160E+02 0.69765E-03 -0.19467E-02 667 0.190E-01 0.900E-01 DAV: 15 -0.265234849722E+02 0.25404E-03 -0.11159E-02 640 0.156E-01 0.794E-01 DAV: 16 -0.265231147448E+02 0.37023E-03 -0.71816E-03 665 0.122E-01 0.542E-01 DAV: 17 -0.265233582615E+02 -0.24352E-03 -0.34009E-03 673 0.960E-02 0.381E-01 DAV: 18 -0.265233286958E+02 0.29566E-04 -0.19371E-03 688 0.720E-02 0.188E-01 DAV: 19 -0.265234671856E+02 -0.13849E-03 -0.13851E-03 681 0.590E-02 0.211E-01 DAV: 20 -0.265234304589E+02 0.36727E-04 -0.51495E-04 688 0.396E-02 0.169E-01 DAV: 21 -0.265234400123E+02 -0.95534E-05 -0.19307E-04 618 0.265E-02 0.719E-02 DAV: 22 -0.265234586263E+02 -0.18614E-04 -0.52315E-05 384 0.177E-02 0.331E-02 DAV: 23 -0.265234711735E+02 -0.12547E-04 -0.20421E-05 323 0.125E-02 0.356E-02 DAV: 24 -0.265234789120E+02 -0.77385E-05 -0.89884E-06 272 0.935E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 22 F= -.26523479E+02 E0= -.26399182E+02 d E =0.103276E+01 BRION: g(F)= 0.233E+00 g(S)= 0.000E+00 retain N= 9 mean eig=***** eig: 610.871405.496220.390112.560 17.653 8.938 8.938 4.874 4.874 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.228871782533E+02 0.36363E+01 -0.50024E+02 376 0.919E+01 0.114E+01 DAV: 2 -0.360339629869E+02 -0.13147E+02 -0.56555E+01 550 0.195E+01 0.305E+01 DAV: 3 -0.301543162569E+02 0.58796E+01 -0.20263E+01 656 0.843E+00 0.351E+01 DAV: 4 -0.288980025508E+02 0.12563E+01 -0.19622E+01 656 0.500E+00 0.240E+01 DAV: 5 -0.299080644081E+02 -0.10101E+01 -0.20261E+01 656 0.451E+00 0.263E+01 DAV: 6 -0.255990976516E+02 0.43090E+01 -0.51383E+00 660 0.379E+00 0.136E+01 DAV: 7 -0.253886615437E+02 0.21044E+00 -0.25446E+00 624 0.340E+00 0.120E+01 DAV: 8 -0.255215574057E+02 -0.13290E+00 -0.21282E+00 600 0.212E+00 0.121E+01 DAV: 9 -0.253999585903E+02 0.12160E+00 -0.88496E-01 688 0.123E+00 0.817E+00 DAV: 10 -0.253045706875E+02 0.95388E-01 -0.43211E-01 609 0.110E+00 0.519E+00 DAV: 11 -0.252975865631E+02 0.69841E-02 -0.19433E-01 633 0.581E-01 0.392E+00 DAV: 12 -0.252879388665E+02 0.96477E-02 -0.81934E-02 664 0.360E-01 0.268E+00 DAV: 13 -0.252942448119E+02 -0.63059E-02 -0.31040E-02 660 0.260E-01 0.251E+00 DAV: 14 -0.253012354287E+02 -0.69906E-02 -0.30832E-02 664 0.267E-01 0.237E+00 DAV: 15 -0.252975155234E+02 0.37199E-02 -0.53968E-02 713 0.307E-01 0.200E+00 DAV: 16 -0.252956020491E+02 0.19135E-02 -0.20736E-02 680 0.241E-01 0.193E+00 DAV: 17 -0.252958202079E+02 -0.21816E-03 -0.16602E-02 681 0.179E-01 0.172E+00 DAV: 18 -0.252934817204E+02 0.23385E-02 -0.19146E-02 696 0.188E-01 0.165E+00 DAV: 19 -0.252912101903E+02 0.22715E-02 -0.12241E-02 640 0.173E-01 0.131E+00 DAV: 20 -0.252906732561E+02 0.53693E-03 -0.57524E-03 651 0.122E-01 0.113E+00 DAV: 21 -0.252922327646E+02 -0.15595E-02 -0.16191E-02 688 0.130E-01 0.102E+00 DAV: 22 -0.252921698041E+02 0.62960E-04 -0.24017E-03 461 0.134E-01 0.708E-01 DAV: 23 -0.252920652895E+02 0.10451E-03 -0.19304E-03 688 0.777E-02 0.348E-01 DAV: 24 -0.252923562389E+02 -0.29095E-03 -0.12306E-03 667 0.746E-02 0.226E-01 DAV: 25 -0.252923688912E+02 -0.12652E-04 -0.25059E-04 680 0.528E-02 0.190E-01 DAV: 26 -0.252924476687E+02 -0.78778E-04 -0.28229E-04 674 0.301E-02 0.272E-01 DAV: 27 -0.252923762187E+02 0.71450E-04 -0.15657E-04 553 0.208E-02 0.136E-01 DAV: 28 -0.252924403684E+02 -0.64150E-04 -0.36798E-05 305 0.156E-02 0.881E-02 DAV: 29 -0.252924832668E+02 -0.42898E-04 -0.49865E-05 251 0.143E-02 0.332E-02 DAV: 30 -0.252925047344E+02 -0.21468E-04 -0.15428E-05 216 0.123E-02 0.356E-02 DAV: 31 -0.252925053841E+02 -0.64966E-06 -0.11174E-05 230 0.776E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 23 F= -.25292505E+02 E0= -.25169321E+02 d E =0.123097E+01 BRION: g(F)= 0.143E+00 g(S)= 0.000E+00 retain N= 10 mean eig=***** eig: 635.179635.179409.617124.445 27.559 27.559 8.152 8.152 4.213 4.213 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.230874041358E+02 0.22051E+01 -0.40050E+02 376 0.822E+01 0.901E+00 DAV: 2 -0.323661945954E+02 -0.92788E+01 -0.37425E+01 504 0.159E+01 0.282E+01 DAV: 3 -0.285663378232E+02 0.37999E+01 -0.18776E+01 640 0.698E+00 0.312E+01 DAV: 4 -0.275797257367E+02 0.98661E+00 -0.55530E+00 624 0.390E+00 0.213E+01 DAV: 5 -0.258361311437E+02 0.17436E+01 -0.51871E+00 656 0.357E+00 0.245E+01 DAV: 6 -0.257075435692E+02 0.12859E+00 -0.36381E+00 653 0.286E+00 0.201E+01 DAV: 7 -0.249780438893E+02 0.72950E+00 -0.82659E-01 600 0.160E+00 0.104E+01 DAV: 8 -0.249867994959E+02 -0.87556E-02 -0.10102E+00 660 0.105E+00 0.118E+01 DAV: 9 -0.249063412052E+02 0.80458E-01 -0.90833E-01 624 0.862E-01 0.946E+00 DAV: 10 -0.248056922738E+02 0.10065E+00 -0.21701E-01 656 0.694E-01 0.608E+00 DAV: 11 -0.247854253759E+02 0.20267E-01 -0.17757E-01 673 0.433E-01 0.330E+00 DAV: 12 -0.247892025205E+02 -0.37771E-02 -0.10411E-01 688 0.385E-01 0.358E+00 DAV: 13 -0.247877209137E+02 0.14816E-02 -0.26692E-02 594 0.295E-01 0.390E+00 DAV: 14 -0.247801583041E+02 0.75626E-02 -0.26149E-02 688 0.184E-01 0.226E+00 DAV: 15 -0.247834404249E+02 -0.32821E-02 -0.38073E-02 656 0.241E-01 0.157E+00 DAV: 16 -0.247835864225E+02 -0.14600E-03 -0.15062E-02 720 0.231E-01 0.130E+00 DAV: 17 -0.247849182377E+02 -0.13318E-02 -0.28894E-02 681 0.186E-01 0.192E+00 DAV: 18 -0.247818399851E+02 0.30783E-02 -0.11564E-02 704 0.175E-01 0.103E+00 DAV: 19 -0.247815654959E+02 0.27449E-03 -0.44497E-03 674 0.123E-01 0.746E-01 DAV: 20 -0.247812887219E+02 0.27677E-03 -0.23716E-03 688 0.918E-02 0.473E-01 DAV: 21 -0.247814177815E+02 -0.12906E-03 -0.19683E-03 713 0.746E-02 0.425E-01 DAV: 22 -0.247813051119E+02 0.11267E-03 -0.16563E-03 624 0.622E-02 0.309E-01 DAV: 23 -0.247812700125E+02 0.35099E-04 -0.79966E-04 649 0.572E-02 0.131E-01 DAV: 24 -0.247813467753E+02 -0.76763E-04 -0.29100E-04 656 0.341E-02 0.112E-01 DAV: 25 -0.247813959306E+02 -0.49155E-04 -0.12801E-04 561 0.263E-02 0.128E-01 DAV: 26 -0.247813750587E+02 0.20872E-04 -0.58632E-05 344 0.167E-02 0.549E-02 DAV: 27 -0.247813897652E+02 -0.14706E-04 -0.31297E-05 354 0.131E-02 0.557E-02 DAV: 28 -0.247813911540E+02 -0.13888E-05 -0.13392E-05 258 0.879E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 24 F= -.24781391E+02 E0= -.24659012E+02 d E =0.511114E+00 BRION: g(F)= 0.136E+00 g(S)= 0.000E+00 retain N= 11 mean eig=***** eig: 787.658462.841462.841292.813121.568 24.998 24.998 8.035 8.035 4.279 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.245723927699E+02 0.20900E+00 -0.89170E+00 376 0.128E+01 0.695E-01 DAV: 2 -0.249762495718E+02 -0.40386E+00 -0.14359E+00 672 0.190E+00 0.129E+01 DAV: 3 -0.246324426015E+02 0.34381E+00 -0.94984E-01 543 0.119E+00 0.810E+00 DAV: 4 -0.245958701117E+02 0.36572E-01 -0.51879E-01 672 0.763E-01 0.386E+00 DAV: 5 -0.246220175957E+02 -0.26147E-01 -0.26259E-01 649 0.552E-01 0.527E+00 DAV: 6 -0.245950083004E+02 0.27009E-01 -0.21906E-01 656 0.436E-01 0.277E+00 DAV: 7 -0.246189970618E+02 -0.23989E-01 -0.17136E-01 688 0.367E-01 0.421E+00 DAV: 8 -0.245890919534E+02 0.29905E-01 -0.89283E-02 672 0.366E-01 0.964E-01 DAV: 9 -0.245908727330E+02 -0.17808E-02 -0.18400E-02 681 0.246E-01 0.340E-01 DAV: 10 -0.245920517882E+02 -0.11791E-02 -0.83673E-03 688 0.124E-01 0.532E-01 DAV: 11 -0.245917051331E+02 0.34666E-03 -0.87375E-03 665 0.978E-02 0.461E-01 DAV: 12 -0.245911903525E+02 0.51478E-03 -0.46433E-03 688 0.775E-02 0.277E-01 DAV: 13 -0.245910532097E+02 0.13714E-03 -0.23169E-03 688 0.639E-02 0.168E-01 DAV: 14 -0.245910513631E+02 0.18466E-05 -0.10159E-03 681 0.492E-02 0.124E-01 DAV: 15 -0.245910155614E+02 0.35802E-04 -0.59844E-04 688 0.377E-02 0.901E-02 DAV: 16 -0.245910130848E+02 0.24766E-05 -0.30450E-04 648 0.268E-02 0.670E-02 DAV: 17 -0.245910094251E+02 0.36597E-05 -0.14803E-04 563 0.195E-02 0.418E-02 DAV: 18 -0.245910067782E+02 0.26470E-05 -0.47672E-05 267 0.144E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 25 F= -.24591007E+02 E0= -.24466900E+02 d E =0.190384E+00 BRION: g(F)= 0.121E+00 g(S)= 0.000E+00 retain N= 10 mean eig=***** eig: 487.069296.927296.927141.091 23.112 23.112 16.186 4.269 4.269 6.067 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209045215391E+02 0.36865E+01 -0.57034E+02 376 0.101E+02 0.958E+00 DAV: 2 -0.376568099291E+02 -0.16752E+02 -0.71434E+01 570 0.220E+01 0.333E+01 DAV: 3 -0.300599710198E+02 0.75968E+01 -0.23489E+01 637 0.912E+00 0.349E+01 DAV: 4 -0.251580089168E+02 0.49020E+01 -0.15167E+01 637 0.538E+00 0.218E+01 DAV: 5 -0.252024791692E+02 -0.44470E-01 -0.68134E+00 688 0.367E+00 0.290E+01 DAV: 6 -0.250030002544E+02 0.19948E+00 -0.65374E+00 580 0.431E+00 0.221E+01 DAV: 7 -0.237910128024E+02 0.12120E+01 -0.17607E+00 640 0.279E+00 0.128E+01 DAV: 8 -0.238837401658E+02 -0.92727E-01 -0.34088E+00 657 0.204E+00 0.158E+01 DAV: 9 -0.238371890753E+02 0.46551E-01 -0.24259E+00 672 0.174E+00 0.136E+01 DAV: 10 -0.234884001352E+02 0.34879E+00 -0.78073E-01 688 0.139E+00 0.621E+00 DAV: 11 -0.234811122533E+02 0.72879E-02 -0.31093E-01 651 0.876E-01 0.369E+00 DAV: 12 -0.234853595972E+02 -0.42473E-02 -0.14061E-01 688 0.471E-01 0.364E+00 DAV: 13 -0.235000556538E+02 -0.14696E-01 -0.16820E-01 674 0.494E-01 0.466E+00 DAV: 14 -0.235066659503E+02 -0.66103E-02 -0.12527E-01 688 0.488E-01 0.510E+00 DAV: 15 -0.234828283894E+02 0.23838E-01 -0.82625E-02 681 0.447E-01 0.438E+00 DAV: 16 -0.234725385014E+02 0.10290E-01 -0.66377E-02 688 0.360E-01 0.265E+00 DAV: 17 -0.234706709730E+02 0.18675E-02 -0.23044E-02 659 0.276E-01 0.171E+00 DAV: 18 -0.234748828177E+02 -0.42118E-02 -0.19251E-02 688 0.192E-01 0.219E+00 DAV: 19 -0.234748443344E+02 0.38483E-04 -0.20749E-02 681 0.202E-01 0.186E+00 DAV: 20 -0.234718273271E+02 0.30170E-02 -0.14992E-02 688 0.180E-01 0.816E-01 DAV: 21 -0.234719839507E+02 -0.15662E-03 -0.65196E-03 659 0.133E-01 0.381E-01 DAV: 22 -0.234724524904E+02 -0.46854E-03 -0.33150E-03 688 0.945E-02 0.365E-01 DAV: 23 -0.234725087574E+02 -0.56267E-04 -0.17277E-03 681 0.799E-02 0.374E-01 DAV: 24 -0.234725126380E+02 -0.38807E-05 -0.96163E-04 640 0.520E-02 0.267E-01 DAV: 25 -0.234725225878E+02 -0.99497E-05 -0.56177E-04 626 0.447E-02 0.113E-01 DAV: 26 -0.234726045745E+02 -0.81987E-04 -0.20745E-04 608 0.316E-02 0.121E-01 DAV: 27 -0.234725955505E+02 0.90240E-05 -0.86629E-05 570 0.258E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 26 F= -.23472596E+02 E0= -.23331594E+02 d E =0.111841E+01 BRION: g(F)= 0.749E-01 g(S)= 0.000E+00 retain N= 9 mean eig=***** eig: 500.100245.042 56.719 56.719 18.079 18.079 3.606 6.316 6.316 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.234371276470E+02 0.35477E-01 -0.36247E+01 376 0.250E+01 0.132E+00 DAV: 2 -0.250435239572E+02 -0.16064E+01 -0.44855E+00 594 0.353E+00 0.223E+01 DAV: 3 -0.236017993714E+02 0.14417E+01 -0.18329E+00 632 0.204E+00 0.105E+01 DAV: 4 -0.235425181473E+02 0.59281E-01 -0.10065E+00 649 0.120E+00 0.600E+00 DAV: 5 -0.235927781131E+02 -0.50260E-01 -0.49075E-01 688 0.876E-01 0.696E+00 DAV: 6 -0.235330910229E+02 0.59687E-01 -0.41943E-01 681 0.719E-01 0.366E+00 DAV: 7 -0.235152726994E+02 0.17818E-01 -0.13263E-01 688 0.579E-01 0.213E+00 DAV: 8 -0.235329931949E+02 -0.17720E-01 -0.15908E-01 636 0.383E-01 0.503E+00 DAV: 9 -0.235013361298E+02 0.31657E-01 -0.10213E-01 672 0.332E-01 0.703E-01 DAV: 10 -0.235111388625E+02 -0.98027E-02 -0.16200E-02 690 0.217E-01 0.540E-01 DAV: 11 -0.235112144034E+02 -0.75541E-04 -0.10621E-02 706 0.144E-01 0.558E-01 DAV: 12 -0.235107731134E+02 0.44129E-03 -0.85547E-03 681 0.101E-01 0.486E-01 DAV: 13 -0.235101836373E+02 0.58948E-03 -0.40994E-03 681 0.842E-02 0.261E-01 DAV: 14 -0.235103007870E+02 -0.11715E-03 -0.24210E-03 713 0.694E-02 0.233E-01 DAV: 15 -0.235102991172E+02 0.16698E-05 -0.16113E-03 705 0.602E-02 0.200E-01 DAV: 16 -0.235102069641E+02 0.92153E-04 -0.94718E-04 690 0.471E-02 0.109E-01 DAV: 17 -0.235102283648E+02 -0.21401E-04 -0.43716E-04 656 0.304E-02 0.102E-01 DAV: 18 -0.235102153620E+02 0.13003E-04 -0.22362E-04 609 0.241E-02 0.526E-02 DAV: 19 -0.235102136258E+02 0.17362E-05 -0.70725E-05 474 0.174E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 27 F= -.23510214E+02 E0= -.23368073E+02 d E =-.376181E-01 BRION: g(F)= 0.680E-01 g(S)= 0.000E+00 retain N= 10 mean eig=***** eig: 823.789439.577 64.461 49.758 49.758 16.275 16.275 3.549 6.796 6.796 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.235144456908E+02 -0.42303E-02 -0.96614E-01 376 0.408E+00 0.231E-01 DAV: 2 -0.235909642836E+02 -0.76519E-01 -0.22519E-01 640 0.579E-01 0.707E+00 DAV: 3 -0.235042295311E+02 0.86735E-01 -0.22169E-01 581 0.515E-01 0.124E+00 DAV: 4 -0.235196030882E+02 -0.15374E-01 -0.39674E-02 632 0.311E-01 0.190E+00 DAV: 5 -0.235171485121E+02 0.24546E-02 -0.33961E-02 664 0.241E-01 0.135E+00 DAV: 6 -0.235169579016E+02 0.19061E-03 -0.25250E-02 609 0.177E-01 0.123E+00 DAV: 7 -0.235207119883E+02 -0.37541E-02 -0.29381E-02 688 0.168E-01 0.180E+00 DAV: 8 -0.235145133955E+02 0.61986E-02 -0.14832E-02 681 0.175E-01 0.162E-01 DAV: 9 -0.235161613702E+02 -0.16480E-02 -0.18267E-03 656 0.103E-01 0.166E-01 DAV: 10 -0.235162173228E+02 -0.55953E-04 -0.10542E-03 688 0.470E-02 0.155E-01 DAV: 11 -0.235161789597E+02 0.38363E-04 -0.62122E-04 632 0.345E-02 0.112E-01 DAV: 12 -0.235161654420E+02 0.13518E-04 -0.35523E-04 664 0.245E-02 0.817E-02 DAV: 13 -0.235161586162E+02 0.68258E-05 -0.18412E-04 632 0.197E-02 0.572E-02 DAV: 14 -0.235161450132E+02 0.13603E-04 -0.76235E-05 488 0.148E-02 0.261E-02 DAV: 15 -0.235161474816E+02 -0.24684E-05 -0.21087E-05 274 0.111E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 28 F= -.23516147E+02 E0= -.23373829E+02 d E =-.593386E-02 BRION: g(F)= 0.679E-01 g(S)= 0.000E+00 retain N= 8 mean eig=***** eig: 873.378 72.750 41.664 41.664 34.963 9.502 9.502 6.646 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.236385097000E+02 -0.12236E+00 -0.20222E+01 376 0.189E+01 0.724E-01 DAV: 2 -0.239634178631E+02 -0.32491E+00 -0.12777E+00 423 0.245E+00 0.137E+01 DAV: 3 -0.236606576515E+02 0.30276E+00 -0.61241E-01 584 0.852E-01 0.374E+00 DAV: 4 -0.237316123767E+02 -0.70955E-01 -0.34292E-01 672 0.601E-01 0.559E+00 DAV: 5 -0.237026296313E+02 0.28983E-01 -0.35729E-01 674 0.581E-01 0.447E+00 DAV: 6 -0.237207612075E+02 -0.18132E-01 -0.34435E-01 688 0.578E-01 0.599E+00 DAV: 7 -0.236927914392E+02 0.27970E-01 -0.25567E-01 656 0.505E-01 0.408E+00 DAV: 8 -0.236789076500E+02 0.13884E-01 -0.91365E-02 658 0.397E-01 0.109E+00 DAV: 9 -0.236832450687E+02 -0.43374E-02 -0.20756E-02 673 0.272E-01 0.556E-01 DAV: 10 -0.236832973712E+02 -0.52302E-04 -0.99330E-03 688 0.143E-01 0.519E-01 DAV: 11 -0.236834089128E+02 -0.11154E-03 -0.88677E-03 712 0.998E-02 0.491E-01 DAV: 12 -0.236827801899E+02 0.62872E-03 -0.55773E-03 688 0.810E-02 0.327E-01 DAV: 13 -0.236825414055E+02 0.23878E-03 -0.20857E-03 697 0.634E-02 0.212E-01 DAV: 14 -0.236826223198E+02 -0.80914E-04 -0.14350E-03 688 0.522E-02 0.147E-01 DAV: 15 -0.236826521381E+02 -0.29818E-04 -0.84225E-04 681 0.475E-02 0.131E-01 DAV: 16 -0.236826200292E+02 0.32109E-04 -0.52710E-04 681 0.355E-02 0.924E-02 DAV: 17 -0.236826323226E+02 -0.12293E-04 -0.26303E-04 656 0.253E-02 0.781E-02 DAV: 18 -0.236826220489E+02 0.10274E-04 -0.14219E-04 584 0.188E-02 0.479E-02 DAV: 19 -0.236826258978E+02 -0.38489E-05 -0.27004E-05 328 0.135E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 29 F= -.23682626E+02 E0= -.23541116E+02 d E =-.166478E+00 BRION: g(F)= 0.751E-01 g(S)= 0.000E+00 retain N= 9 mean eig=***** eig: 919.907 97.416 39.230 39.230 44.592 31.859 9.500 9.500 6.446 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.218120880221E+02 0.18705E+01 -0.32170E+02 376 0.754E+01 0.596E+00 DAV: 2 -0.310483019044E+02 -0.92362E+01 -0.37003E+01 562 0.148E+01 0.276E+01 DAV: 3 -0.265447948821E+02 0.45035E+01 -0.11302E+01 616 0.598E+00 0.249E+01 DAV: 4 -0.234659650542E+02 0.30788E+01 -0.38085E+00 653 0.391E+00 0.187E+01 DAV: 5 -0.242591785226E+02 -0.79321E+00 -0.52063E+00 601 0.287E+00 0.279E+01 DAV: 6 -0.239641523736E+02 0.29503E+00 -0.42892E+00 688 0.219E+00 0.191E+01 DAV: 7 -0.236418653852E+02 0.32229E+00 -0.22564E+00 653 0.249E+00 0.183E+01 DAV: 8 -0.230468295783E+02 0.59504E+00 -0.11320E+00 656 0.161E+00 0.629E+00 DAV: 9 -0.230772048497E+02 -0.30375E-01 -0.64767E-01 688 0.112E+00 0.771E+00 DAV: 10 -0.230302019068E+02 0.47003E-01 -0.27695E-01 688 0.739E-01 0.370E+00 DAV: 11 -0.230173762559E+02 0.12826E-01 -0.23160E-01 680 0.581E-01 0.245E+00 DAV: 12 -0.230226389055E+02 -0.52626E-02 -0.17221E-01 688 0.473E-01 0.283E+00 DAV: 13 -0.230184710038E+02 0.41679E-02 -0.12857E-01 688 0.439E-01 0.371E+00 DAV: 14 -0.230053439335E+02 0.13127E-01 -0.83526E-02 688 0.347E-01 0.177E+00 DAV: 15 -0.230072543520E+02 -0.19104E-02 -0.52248E-02 681 0.330E-01 0.158E+00 DAV: 16 -0.230071301439E+02 0.12421E-03 -0.22488E-02 681 0.282E-01 0.125E+00 DAV: 17 -0.230062468813E+02 0.88326E-03 -0.18547E-02 681 0.193E-01 0.586E-01 DAV: 18 -0.230073486729E+02 -0.11018E-02 -0.88865E-03 688 0.172E-01 0.593E-01 DAV: 19 -0.230063663003E+02 0.98237E-03 -0.58115E-03 667 0.114E-01 0.320E-01 DAV: 20 -0.230067009343E+02 -0.33463E-03 -0.27713E-03 688 0.845E-02 0.341E-01 DAV: 21 -0.230067592712E+02 -0.58337E-04 -0.22995E-03 628 0.647E-02 0.290E-01 DAV: 22 -0.230066360445E+02 0.12323E-03 -0.13384E-03 688 0.538E-02 0.315E-01 DAV: 23 -0.230066821233E+02 -0.46079E-04 -0.44377E-04 681 0.383E-02 0.372E-01 DAV: 24 -0.230065941296E+02 0.87994E-04 -0.26312E-04 626 0.302E-02 0.290E-01 DAV: 25 -0.230066088622E+02 -0.14733E-04 -0.75299E-04 656 0.316E-02 0.180E-01 DAV: 26 -0.230066720535E+02 -0.63191E-04 -0.12234E-04 476 0.367E-02 0.240E-01 DAV: 27 -0.230066377734E+02 0.34280E-04 -0.26990E-05 312 0.170E-02 0.238E-01 DAV: 28 -0.230065828149E+02 0.54958E-04 -0.68614E-05 251 0.125E-02 0.105E-01 DAV: 29 -0.230066022951E+02 -0.19480E-04 -0.30150E-05 251 0.141E-02 0.226E-02 DAV: 30 -0.230066126690E+02 -0.10374E-04 -0.38292E-06 275 0.102E-02 0.275E-02 DAV: 31 -0.230066125747E+02 0.94373E-07 0.14211E-06 244 0.627E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 30 F= -.23006613E+02 E0= -.22858156E+02 d E =0.676013E+00 BRION: g(F)= 0.490E-01 g(S)= 0.000E+00 retain N= 9 mean eig=***** eig: 946.916416.676 53.050 37.297 26.386 26.386 5.863 14.842 18.053 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.222584605533E+02 0.74815E+00 -0.13459E+02 376 0.488E+01 0.273E+00 DAV: 2 -0.242628596041E+02 -0.20044E+01 -0.88181E+00 392 0.830E+00 0.143E+01 DAV: 3 -0.234066217859E+02 0.85624E+00 -0.37722E+00 562 0.280E+00 0.165E+01 DAV: 4 -0.228483839454E+02 0.55824E+00 -0.96762E-01 674 0.144E+00 0.136E+01 DAV: 5 -0.228919816876E+02 -0.43598E-01 -0.18972E+00 688 0.130E+00 0.960E+00 DAV: 6 -0.228183212559E+02 0.73660E-01 -0.10741E+00 674 0.120E+00 0.787E+00 DAV: 7 -0.227606923143E+02 0.57629E-01 -0.60824E-01 688 0.100E+00 0.759E+00 DAV: 8 -0.227209823296E+02 0.39710E-01 -0.33616E-01 557 0.764E-01 0.533E+00 DAV: 9 -0.227472293935E+02 -0.26247E-01 -0.31362E-01 688 0.564E-01 0.636E+00 DAV: 10 -0.226965977523E+02 0.50632E-01 -0.22888E-01 660 0.548E-01 0.329E+00 DAV: 11 -0.226922897103E+02 0.43080E-02 -0.76803E-02 672 0.452E-01 0.118E+00 DAV: 12 -0.226957012322E+02 -0.34115E-02 -0.40420E-02 688 0.308E-01 0.136E+00 DAV: 13 -0.226936266355E+02 0.20746E-02 -0.24212E-02 688 0.254E-01 0.133E+00 DAV: 14 -0.226912734910E+02 0.23531E-02 -0.15348E-02 681 0.202E-01 0.594E-01 DAV: 15 -0.226928905622E+02 -0.16171E-02 -0.80236E-03 658 0.158E-01 0.475E-01 DAV: 16 -0.226930396906E+02 -0.14913E-03 -0.44254E-03 688 0.118E-01 0.275E-01 DAV: 17 -0.226933179412E+02 -0.27825E-03 -0.25609E-03 681 0.934E-02 0.200E-01 DAV: 18 -0.226935107206E+02 -0.19278E-03 -0.21127E-03 688 0.715E-02 0.211E-01 DAV: 19 -0.226934062605E+02 0.10446E-03 -0.13289E-03 674 0.563E-02 0.224E-01 DAV: 20 -0.226933692991E+02 0.36961E-04 -0.52281E-04 688 0.396E-02 0.106E-01 DAV: 21 -0.226934067636E+02 -0.37464E-04 -0.24837E-04 625 0.279E-02 0.793E-02 DAV: 22 -0.226934204645E+02 -0.13701E-04 -0.12688E-04 544 0.226E-02 0.902E-02 DAV: 23 -0.226934177601E+02 0.27044E-05 -0.14441E-04 601 0.175E-02 0.555E-02 DAV: 24 -0.226934227466E+02 -0.49865E-05 -0.59402E-05 384 0.139E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 31 F= -.22693423E+02 E0= -.22542677E+02 d E =0.313190E+00 BRION: g(F)= 0.373E-01 g(S)= 0.000E+00 retain N= 8 mean eig=***** eig: 617.481226.357 46.314 46.314 7.308 18.819 18.819 21.441 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.227489943021E+02 -0.55577E-01 -0.20016E+01 376 0.180E+01 0.720E-01 DAV: 2 -0.229902192605E+02 -0.24122E+00 -0.95287E-01 492 0.215E+00 0.105E+01 DAV: 3 -0.227822085468E+02 0.20801E+00 -0.45237E-01 600 0.807E-01 0.338E+00 DAV: 4 -0.228489105597E+02 -0.66702E-01 -0.45438E-01 638 0.700E-01 0.649E+00 DAV: 5 -0.228044566364E+02 0.44454E-01 -0.18988E-01 688 0.617E-01 0.456E+00 DAV: 6 -0.228018169569E+02 0.26397E-02 -0.18008E-01 660 0.498E-01 0.355E+00 DAV: 7 -0.228092368917E+02 -0.74199E-02 -0.20674E-01 688 0.414E-01 0.427E+00 DAV: 8 -0.227830053603E+02 0.26232E-01 -0.11703E-01 656 0.373E-01 0.115E+00 DAV: 9 -0.227884999774E+02 -0.54946E-02 -0.32249E-02 688 0.275E-01 0.759E-01 DAV: 10 -0.227880170536E+02 0.48292E-03 -0.13590E-02 665 0.157E-01 0.584E-01 DAV: 11 -0.227882601452E+02 -0.24309E-03 -0.11513E-02 688 0.110E-01 0.468E-01 DAV: 12 -0.227876497703E+02 0.61037E-03 -0.63668E-03 688 0.103E-01 0.313E-01 DAV: 13 -0.227874184107E+02 0.23136E-03 -0.39650E-03 696 0.931E-02 0.307E-01 DAV: 14 -0.227873854254E+02 0.32985E-04 -0.17000E-03 688 0.662E-02 0.267E-01 DAV: 15 -0.227873633844E+02 0.22041E-04 -0.77235E-04 681 0.501E-02 0.184E-01 DAV: 16 -0.227873892692E+02 -0.25885E-04 -0.53691E-04 656 0.369E-02 0.129E-01 DAV: 17 -0.227874062304E+02 -0.16961E-04 -0.33217E-04 635 0.308E-02 0.789E-02 DAV: 18 -0.227873924504E+02 0.13780E-04 -0.14781E-04 624 0.239E-02 0.513E-02 DAV: 19 -0.227873890482E+02 0.34022E-05 -0.40312E-05 339 0.151E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 32 F= -.22787389E+02 E0= -.22637359E+02 d E =-.939663E-01 BRION: g(F)= 0.386E-01 g(S)= 0.000E+00 retain N= 8 mean eig=***** eig: 925.342134.167 51.180 51.180 25.292 25.292 5.387 5.387 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.227964450162E+02 -0.90526E-02 -0.10467E+01 376 0.134E+01 0.532E-01 DAV: 2 -0.230360881032E+02 -0.23964E+00 -0.80076E-01 521 0.170E+00 0.114E+01 DAV: 3 -0.227937389210E+02 0.24235E+00 -0.39321E-01 572 0.763E-01 0.217E+00 DAV: 4 -0.228386811480E+02 -0.44942E-01 -0.24569E-01 664 0.574E-01 0.433E+00 DAV: 5 -0.228260593954E+02 0.12622E-01 -0.16305E-01 672 0.485E-01 0.315E+00 DAV: 6 -0.228290847816E+02 -0.30254E-02 -0.10350E-01 665 0.391E-01 0.329E+00 DAV: 7 -0.228294872545E+02 -0.40247E-03 -0.11152E-01 688 0.309E-01 0.331E+00 DAV: 8 -0.228158139217E+02 0.13673E-01 -0.75605E-02 672 0.286E-01 0.119E+00 DAV: 9 -0.228163962312E+02 -0.58231E-03 -0.24772E-02 616 0.218E-01 0.447E-01 DAV: 10 -0.228167665727E+02 -0.37034E-03 -0.68144E-03 688 0.117E-01 0.312E-01 DAV: 11 -0.228169176136E+02 -0.15104E-03 -0.34883E-03 681 0.842E-02 0.306E-01 DAV: 12 -0.228168347760E+02 0.82838E-04 -0.27524E-03 688 0.752E-02 0.214E-01 DAV: 13 -0.228167780497E+02 0.56726E-04 -0.19151E-03 681 0.618E-02 0.153E-01 DAV: 14 -0.228167478765E+02 0.30173E-04 -0.75984E-04 649 0.442E-02 0.120E-01 DAV: 15 -0.228167718858E+02 -0.24009E-04 -0.51678E-04 680 0.333E-02 0.115E-01 DAV: 16 -0.228167951729E+02 -0.23287E-04 -0.36468E-04 656 0.280E-02 0.917E-02 DAV: 17 -0.228167821068E+02 0.13066E-04 -0.27174E-04 640 0.270E-02 0.421E-02 DAV: 18 -0.228167800830E+02 0.20238E-05 -0.12178E-04 624 0.189E-02 0.323E-02 DAV: 19 -0.228167783576E+02 0.17254E-05 -0.19371E-05 289 0.108E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 33 F= -.22816778E+02 E0= -.22665833E+02 d E =-.293893E-01 BRION: g(F)= 0.370E-01 g(S)= 0.000E+00 retain N= 6 mean eig=37.79 eig: 68.185 68.185 2.369 12.245 37.886 37.886 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.226879239177E+02 0.12886E+00 -0.29784E+01 376 0.219E+01 0.102E+00 DAV: 2 -0.235301107320E+02 -0.84219E+00 -0.25650E+00 541 0.290E+00 0.180E+01 DAV: 3 -0.228218103101E+02 0.70830E+00 -0.13424E+00 554 0.174E+00 0.985E+00 DAV: 4 -0.227693707578E+02 0.52440E-01 -0.80321E-01 635 0.956E-01 0.540E+00 DAV: 5 -0.228296476437E+02 -0.60277E-01 -0.58401E-01 665 0.789E-01 0.854E+00 DAV: 6 -0.227667650542E+02 0.62883E-01 -0.42956E-01 688 0.709E-01 0.476E+00 DAV: 7 -0.227813666199E+02 -0.14602E-01 -0.36521E-01 688 0.580E-01 0.443E+00 DAV: 8 -0.227494894944E+02 0.31877E-01 -0.14721E-01 674 0.482E-01 0.150E+00 DAV: 9 -0.227483098452E+02 0.11796E-02 -0.41444E-02 688 0.316E-01 0.769E-01 DAV: 10 -0.227494701986E+02 -0.11604E-02 -0.15358E-02 680 0.175E-01 0.629E-01 DAV: 11 -0.227492907987E+02 0.17940E-03 -0.95417E-03 696 0.133E-01 0.412E-01 DAV: 12 -0.227491786615E+02 0.11214E-03 -0.49696E-03 720 0.117E-01 0.339E-01 DAV: 13 -0.227489123654E+02 0.26630E-03 -0.29028E-03 713 0.885E-02 0.238E-01 DAV: 14 -0.227489067568E+02 0.56086E-05 -0.98169E-04 666 0.594E-02 0.198E-01 DAV: 15 -0.227489553839E+02 -0.48627E-04 -0.59424E-04 680 0.437E-02 0.170E-01 DAV: 16 -0.227490481011E+02 -0.92717E-04 -0.77433E-04 656 0.389E-02 0.140E-01 DAV: 17 -0.227490520275E+02 -0.39264E-05 -0.54162E-04 658 0.408E-02 0.100E-01 DAV: 18 -0.227490263317E+02 0.25696E-04 -0.17462E-04 601 0.268E-02 0.555E-02 DAV: 19 -0.227490361471E+02 -0.98154E-05 -0.56385E-05 408 0.156E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 34 F= -.22749036E+02 E0= -.22599267E+02 d E =0.677422E-01 BRION: g(F)= 0.376E-01 g(S)= 0.000E+00 retain N= 7 mean eig=***** eig: 685.513 2.391 11.508 44.926 44.926 39.616 39.616 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.226178829748E+02 0.13114E+00 -0.21476E+01 376 0.197E+01 0.756E-01 DAV: 2 -0.228306561786E+02 -0.21277E+00 -0.87775E-01 376 0.236E+00 0.102E+01 DAV: 3 -0.226741738124E+02 0.15648E+00 -0.68402E-01 688 0.730E-01 0.469E+00 DAV: 4 -0.227158044573E+02 -0.41631E-01 -0.40258E-01 688 0.643E-01 0.617E+00 DAV: 5 -0.226667724648E+02 0.49032E-01 -0.27999E-01 688 0.637E-01 0.349E+00 DAV: 6 -0.227104514096E+02 -0.43679E-01 -0.33728E-01 667 0.561E-01 0.615E+00 DAV: 7 -0.226573744712E+02 0.53077E-01 -0.17632E-01 672 0.527E-01 0.250E+00 DAV: 8 -0.226613560581E+02 -0.39816E-02 -0.71535E-02 617 0.358E-01 0.154E+00 DAV: 9 -0.226593911518E+02 0.19649E-02 -0.25722E-02 680 0.264E-01 0.362E-01 DAV: 10 -0.226614139961E+02 -0.20228E-02 -0.85262E-03 720 0.138E-01 0.555E-01 DAV: 11 -0.226611450806E+02 0.26892E-03 -0.84503E-03 688 0.101E-01 0.489E-01 DAV: 12 -0.226604421536E+02 0.70293E-03 -0.43453E-03 697 0.784E-02 0.233E-01 DAV: 13 -0.226603712777E+02 0.70876E-04 -0.17283E-03 720 0.613E-02 0.154E-01 DAV: 14 -0.226604446381E+02 -0.73360E-04 -0.10819E-03 704 0.504E-02 0.132E-01 DAV: 15 -0.226604116985E+02 0.32940E-04 -0.53173E-04 697 0.451E-02 0.117E-01 DAV: 16 -0.226604116093E+02 0.89178E-07 -0.33327E-04 641 0.300E-02 0.972E-02 DAV: 17 -0.226604360996E+02 -0.24490E-04 -0.24929E-04 665 0.253E-02 0.795E-02 DAV: 18 -0.226604141194E+02 0.21980E-04 -0.13089E-04 499 0.204E-02 0.373E-02 DAV: 19 -0.226604124336E+02 0.16858E-05 -0.30430E-05 277 0.137E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 35 F= -.22660412E+02 E0= -.22508456E+02 d E =0.886237E-01 BRION: g(F)= 0.338E-01 g(S)= 0.000E+00 retain N= 6 mean eig=48.45 eig: 199.277 30.089 27.847 3.989 14.758 14.758 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.222920582147E+02 0.36836E+00 -0.60940E+01 376 0.323E+01 0.145E+00 DAV: 2 -0.231574964346E+02 -0.86544E+00 -0.33691E+00 529 0.430E+00 0.164E+01 DAV: 3 -0.227610021012E+02 0.39649E+00 -0.17073E+00 613 0.161E+00 0.136E+01 DAV: 4 -0.225216246719E+02 0.23938E+00 -0.14880E+00 688 0.135E+00 0.790E+00 DAV: 5 -0.224957883996E+02 0.25836E-01 -0.67436E-01 666 0.109E+00 0.715E+00 DAV: 6 -0.226560450807E+02 -0.16026E+00 -0.10288E+00 688 0.985E-01 0.121E+01 DAV: 7 -0.224560235948E+02 0.20002E+00 -0.58999E-01 640 0.901E-01 0.414E+00 DAV: 8 -0.224362912263E+02 0.19732E-01 -0.19570E-01 608 0.671E-01 0.199E+00 DAV: 9 -0.224507940919E+02 -0.14503E-01 -0.14870E-01 688 0.392E-01 0.376E+00 DAV: 10 -0.224345056205E+02 0.16288E-01 -0.10141E-01 681 0.379E-01 0.124E+00 DAV: 11 -0.224393017252E+02 -0.47961E-02 -0.31283E-02 704 0.292E-01 0.815E-01 DAV: 12 -0.224373203126E+02 0.19814E-02 -0.14830E-02 713 0.193E-01 0.552E-01 DAV: 13 -0.224366659352E+02 0.65438E-03 -0.90047E-03 720 0.134E-01 0.321E-01 DAV: 14 -0.224372416499E+02 -0.57571E-03 -0.60895E-03 688 0.113E-01 0.420E-01 DAV: 15 -0.224371496585E+02 0.91991E-04 -0.35582E-03 720 0.111E-01 0.361E-01 DAV: 16 -0.224369509183E+02 0.19874E-03 -0.22367E-03 697 0.738E-02 0.217E-01 DAV: 17 -0.224371180259E+02 -0.16711E-03 -0.14397E-03 688 0.563E-02 0.167E-01 DAV: 18 -0.224370272563E+02 0.90770E-04 -0.57846E-04 656 0.427E-02 0.703E-02 DAV: 19 -0.224370520276E+02 -0.24771E-04 -0.27583E-04 656 0.273E-02 0.639E-02 DAV: 20 -0.224370616122E+02 -0.95846E-05 -0.13021E-04 632 0.225E-02 0.539E-02 DAV: 21 -0.224370499385E+02 0.11674E-04 -0.22811E-05 320 0.163E-02 0.328E-02 DAV: 22 -0.224370494355E+02 0.50300E-06 0.17135E-06 416 0.114E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 36 F= -.22437049E+02 E0= -.22279436E+02 d E =0.223363E+00 BRION: g(F)= 0.287E-01 g(S)= 0.000E+00 retain N= 7 mean eig=***** eig: 969.151100.572 27.867 27.867 3.374 11.803 11.803 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.224335545332E+02 0.34954E-02 -0.52078E-02 376 0.964E-01 0.563E-02 DAV: 2 -0.224363516349E+02 -0.27971E-02 -0.96580E-03 624 0.145E-01 0.127E+00 DAV: 3 -0.224332991285E+02 0.30525E-02 -0.11121E-02 517 0.129E-01 0.558E-01 DAV: 4 -0.224340327595E+02 -0.73363E-03 -0.42231E-03 688 0.973E-02 0.616E-01 DAV: 5 -0.224335768103E+02 0.45595E-03 -0.21036E-03 665 0.723E-02 0.269E-01 DAV: 6 -0.224337466382E+02 -0.16983E-03 -0.10883E-03 665 0.473E-02 0.288E-01 DAV: 7 -0.224338243873E+02 -0.77749E-04 -0.14183E-03 625 0.410E-02 0.375E-01 DAV: 8 -0.224336690890E+02 0.15530E-03 -0.11178E-03 577 0.407E-02 0.236E-01 DAV: 9 -0.224336377277E+02 0.31361E-04 -0.33076E-04 489 0.338E-02 0.655E-02 DAV: 10 -0.224336338200E+02 0.39076E-05 -0.56976E-05 426 0.188E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 37 F= -.22433634E+02 E0= -.22275898E+02 d E =0.341562E-02 BRION: g(F)= 0.284E-01 g(S)= 0.000E+00 retain N= 8 mean eig=***** eig: 961.633130.646 47.246 47.246 26.645 12.741 2.682 5.910 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.219542361770E+02 0.47940E+00 -0.76961E+01 376 0.356E+01 0.180E+00 DAV: 2 -0.231727006798E+02 -0.12185E+01 -0.48386E+00 492 0.533E+00 0.188E+01 DAV: 3 -0.224357391099E+02 0.73696E+00 -0.23022E+00 664 0.202E+00 0.138E+01 DAV: 4 -0.223383549681E+02 0.97384E-01 -0.12379E+00 667 0.142E+00 0.110E+01 DAV: 5 -0.222952037922E+02 0.43151E-01 -0.10257E+00 688 0.106E+00 0.102E+01 DAV: 6 -0.223325561576E+02 -0.37352E-01 -0.12232E+00 633 0.108E+00 0.928E+00 DAV: 7 -0.222181475713E+02 0.11441E+00 -0.47533E-01 688 0.913E-01 0.615E+00 DAV: 8 -0.221818979667E+02 0.36250E-01 -0.31223E-01 571 0.677E-01 0.316E+00 DAV: 9 -0.221772292940E+02 0.46687E-02 -0.76812E-02 680 0.450E-01 0.148E+00 DAV: 10 -0.221800748520E+02 -0.28456E-02 -0.41722E-02 642 0.279E-01 0.127E+00 DAV: 11 -0.221796721133E+02 0.40274E-03 -0.41255E-02 720 0.202E-01 0.983E-01 DAV: 12 -0.221783738301E+02 0.12983E-02 -0.24380E-02 688 0.188E-01 0.757E-01 DAV: 13 -0.221774539499E+02 0.91988E-03 -0.13059E-02 696 0.169E-01 0.642E-01 DAV: 14 -0.221774585061E+02 -0.45562E-05 -0.58941E-03 680 0.134E-01 0.625E-01 DAV: 15 -0.221772567259E+02 0.20178E-03 -0.45812E-03 689 0.103E-01 0.429E-01 DAV: 16 -0.221774936161E+02 -0.23689E-03 -0.30763E-03 681 0.821E-02 0.349E-01 DAV: 17 -0.221776613483E+02 -0.16773E-03 -0.20772E-03 674 0.745E-02 0.232E-01 DAV: 18 -0.221774647776E+02 0.19657E-03 -0.10139E-03 672 0.548E-02 0.118E-01 DAV: 19 -0.221775133337E+02 -0.48556E-04 -0.50667E-04 649 0.346E-02 0.973E-02 DAV: 20 -0.221775207148E+02 -0.73811E-05 -0.26903E-04 618 0.282E-02 0.796E-02 DAV: 21 -0.221774930634E+02 0.27651E-04 -0.52350E-05 624 0.217E-02 0.655E-02 DAV: 22 -0.221774825368E+02 0.10527E-04 0.25672E-05 500 0.160E-02 0.485E-02 DAV: 23 -0.221774743655E+02 0.81713E-05 0.60509E-05 321 0.124E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 38 F= -.22177474E+02 E0= -.22014696E+02 d E =0.256159E+00 BRION: g(F)= 0.226E-01 g(S)= 0.000E+00 retain N= 8 mean eig=60.21 eig: 174.657174.657 41.997 41.997 26.040 15.258 1.901 5.143 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.215846439813E+02 0.59284E+00 -0.12421E+02 376 0.464E+01 0.229E+00 DAV: 2 -0.232919941964E+02 -0.17074E+01 -0.69913E+00 452 0.681E+00 0.220E+01 DAV: 3 -0.222573686056E+02 0.10346E+01 -0.16869E+00 672 0.207E+00 0.148E+01 DAV: 4 -0.221235460122E+02 0.13382E+00 -0.15795E+00 688 0.157E+00 0.114E+01 DAV: 5 -0.222139053765E+02 -0.90359E-01 -0.14675E+00 672 0.118E+00 0.121E+01 DAV: 6 -0.222631859295E+02 -0.49281E-01 -0.20192E+00 688 0.152E+00 0.125E+01 DAV: 7 -0.219491343194E+02 0.31405E+00 -0.76508E-01 632 0.132E+00 0.433E+00 DAV: 8 -0.219427276583E+02 0.64067E-02 -0.27113E-01 625 0.732E-01 0.326E+00 DAV: 9 -0.219677666984E+02 -0.25039E-01 -0.23962E-01 688 0.483E-01 0.544E+00 DAV: 10 -0.219312408641E+02 0.36526E-01 -0.18365E-01 681 0.494E-01 0.190E+00 DAV: 11 -0.219336353274E+02 -0.23945E-02 -0.64723E-02 688 0.372E-01 0.108E+00 DAV: 12 -0.219323742827E+02 0.12610E-02 -0.38360E-02 696 0.256E-01 0.819E-01 DAV: 13 -0.219326120188E+02 -0.23774E-03 -0.24163E-02 712 0.220E-01 0.943E-01 DAV: 14 -0.219311615279E+02 0.14505E-02 -0.14704E-02 705 0.184E-01 0.800E-01 DAV: 15 -0.219311010643E+02 0.60464E-04 -0.10144E-02 713 0.140E-01 0.639E-01 DAV: 16 -0.219316875557E+02 -0.58649E-03 -0.55064E-03 681 0.113E-01 0.486E-01 DAV: 17 -0.219317348930E+02 -0.47337E-04 -0.49805E-03 688 0.102E-01 0.388E-01 DAV: 18 -0.219313924547E+02 0.34244E-03 -0.31301E-03 674 0.865E-02 0.223E-01 DAV: 19 -0.219313398280E+02 0.52627E-04 -0.12361E-03 680 0.629E-02 0.135E-01 DAV: 20 -0.219314020336E+02 -0.62206E-04 -0.66939E-04 656 0.409E-02 0.112E-01 DAV: 21 -0.219314169053E+02 -0.14872E-04 -0.46657E-04 674 0.350E-02 0.116E-01 DAV: 22 -0.219314118539E+02 0.50515E-05 -0.35341E-04 656 0.290E-02 0.110E-01 DAV: 23 -0.219313982002E+02 0.13654E-04 -0.14759E-04 656 0.219E-02 0.587E-02 DAV: 24 -0.219314076987E+02 -0.94985E-05 -0.48517E-05 313 0.157E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 39 F= -.21931408E+02 E0= -.21759569E+02 d E =0.246067E+00 BRION: g(F)= 0.164E-01 g(S)= 0.000E+00 retain N= 9 mean eig=***** eig: 828.860264.644129.862 42.145 42.145 1.882 5.362 15.285 24.349 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.219366766599E+02 -0.52785E-02 -0.52308E-01 376 0.297E+00 0.126E-01 DAV: 2 -0.219562196574E+02 -0.19543E-01 -0.69270E-02 608 0.376E-01 0.360E+00 DAV: 3 -0.219332098238E+02 0.23010E-01 -0.52950E-02 478 0.287E-01 0.418E-01 DAV: 4 -0.219387948689E+02 -0.55850E-02 -0.10901E-02 672 0.170E-01 0.102E+00 DAV: 5 -0.219378031456E+02 0.99172E-03 -0.86254E-03 553 0.125E-01 0.601E-01 DAV: 6 -0.219387380907E+02 -0.93495E-03 -0.74256E-03 688 0.926E-02 0.851E-01 DAV: 7 -0.219375571010E+02 0.11810E-02 -0.42970E-03 681 0.953E-02 0.213E-01 DAV: 8 -0.219383035638E+02 -0.74646E-03 -0.30793E-03 659 0.713E-02 0.821E-01 DAV: 9 -0.219374105761E+02 0.89299E-03 -0.22259E-03 649 0.577E-02 0.112E-01 DAV: 10 -0.219376500589E+02 -0.23948E-03 -0.28948E-04 635 0.375E-02 0.612E-02 DAV: 11 -0.219376605954E+02 -0.10536E-04 -0.15668E-04 608 0.212E-02 0.547E-02 DAV: 12 -0.219376570139E+02 0.35814E-05 -0.74673E-05 330 0.165E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 40 F= -.21937657E+02 E0= -.21765519E+02 d E =-.624932E-02 BRION: g(F)= 0.163E-01 g(S)= 0.000E+00 retain N= 10 mean eig=***** eig: 735.921735.921172.749 47.057 47.057 25.051 25.051 1.420 6.811 6.811 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.219062773013E+02 0.31383E-01 -0.16462E+00 376 0.543E+00 0.225E-01 DAV: 2 -0.219456412098E+02 -0.39364E-01 -0.13396E-01 483 0.760E-01 0.502E+00 DAV: 3 -0.219043735897E+02 0.41268E-01 -0.97443E-02 482 0.398E-01 0.143E+00 DAV: 4 -0.219174538276E+02 -0.13080E-01 -0.48084E-02 651 0.258E-01 0.255E+00 DAV: 5 -0.219090676774E+02 0.83862E-02 -0.35234E-02 616 0.212E-01 0.920E-01 DAV: 6 -0.219135563905E+02 -0.44887E-02 -0.18917E-02 688 0.172E-01 0.156E+00 DAV: 7 -0.219108973072E+02 0.26591E-02 -0.20074E-02 688 0.171E-01 0.106E+00 DAV: 8 -0.219113882053E+02 -0.49090E-03 -0.14428E-02 642 0.133E-01 0.105E+00 DAV: 9 -0.219097655855E+02 0.16226E-02 -0.63489E-03 674 0.117E-01 0.214E-01 DAV: 10 -0.219100334420E+02 -0.26786E-03 -0.14674E-03 688 0.676E-02 0.140E-01 DAV: 11 -0.219100997358E+02 -0.66294E-04 -0.87815E-04 649 0.424E-02 0.133E-01 DAV: 12 -0.219100628751E+02 0.36861E-04 -0.63721E-04 649 0.363E-02 0.105E-01 DAV: 13 -0.219100173468E+02 0.45528E-04 -0.30720E-04 649 0.267E-02 0.680E-02 DAV: 14 -0.219100112695E+02 0.60773E-05 -0.13459E-04 625 0.188E-02 0.464E-02 DAV: 15 -0.219100171792E+02 -0.59097E-05 -0.60943E-05 343 0.147E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 41 F= -.21910017E+02 E0= -.21737113E+02 d E =0.276398E-01 BRION: g(F)= 0.160E-01 g(S)= 0.000E+00 retain N= 11 mean eig=***** eig: 778.667778.667162.305124.797 42.525 34.375 34.375 15.140 9.120 1.728 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.213325927283E+02 0.57742E+00 -0.11357E+02 376 0.443E+01 0.221E+00 DAV: 2 -0.231391963674E+02 -0.18066E+01 -0.68184E+00 489 0.677E+00 0.194E+01 DAV: 3 -0.224828413312E+02 0.65636E+00 -0.23812E+00 550 0.245E+00 0.181E+01 DAV: 4 -0.220986959604E+02 0.38415E+00 -0.25600E+00 672 0.185E+00 0.202E+01 DAV: 5 -0.217203369786E+02 0.37836E+00 -0.17140E+00 680 0.140E+00 0.790E+00 DAV: 6 -0.218302242302E+02 -0.10989E+00 -0.11223E+00 688 0.116E+00 0.904E+00 DAV: 7 -0.218053531296E+02 0.24871E-01 -0.10809E+00 688 0.105E+00 0.827E+00 DAV: 8 -0.216556405518E+02 0.14971E+00 -0.43424E-01 681 0.876E-01 0.247E+00 DAV: 9 -0.216733701691E+02 -0.17730E-01 -0.15800E-01 688 0.518E-01 0.367E+00 DAV: 10 -0.216672763201E+02 0.60938E-02 -0.12930E-01 650 0.397E-01 0.294E+00 DAV: 11 -0.216624722488E+02 0.48041E-02 -0.79258E-02 688 0.340E-01 0.160E+00 DAV: 12 -0.216626704352E+02 -0.19819E-03 -0.31697E-02 665 0.265E-01 0.118E+00 DAV: 13 -0.216608117383E+02 0.18587E-02 -0.25153E-02 688 0.216E-01 0.807E-01 DAV: 14 -0.216607392036E+02 0.72535E-04 -0.13426E-02 681 0.186E-01 0.688E-01 DAV: 15 -0.216612602110E+02 -0.52101E-03 -0.91017E-03 688 0.151E-01 0.824E-01 DAV: 16 -0.216612039467E+02 0.56264E-04 -0.67155E-03 674 0.133E-01 0.766E-01 DAV: 17 -0.216603162591E+02 0.88769E-03 -0.38463E-03 681 0.105E-01 0.548E-01 DAV: 18 -0.216607265485E+02 -0.41029E-03 -0.25247E-03 681 0.793E-02 0.409E-01 DAV: 19 -0.216605056391E+02 0.22091E-03 -0.14059E-03 626 0.645E-02 0.202E-01 DAV: 20 -0.216606350918E+02 -0.12945E-03 -0.10261E-03 688 0.461E-02 0.127E-01 DAV: 21 -0.216606618785E+02 -0.26787E-04 -0.73581E-04 642 0.377E-02 0.117E-01 DAV: 22 -0.216606405906E+02 0.21288E-04 -0.43723E-04 688 0.329E-02 0.988E-02 DAV: 23 -0.216606256039E+02 0.14987E-04 -0.16286E-04 588 0.237E-02 0.707E-02 DAV: 24 -0.216606335347E+02 -0.79307E-05 -0.10700E-04 512 0.153E-02 0.394E-02 DAV: 25 -0.216606355187E+02 -0.19840E-05 -0.61062E-05 429 0.140E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 42 F= -.21660636E+02 E0= -.21480404E+02 d E =0.249382E+00 BRION: g(F)= 0.118E-01 g(S)= 0.000E+00 retain N= 12 mean eig=***** eig: 827.884827.884259.384160.184 58.772 58.772 27.920 27.920 16.088 1.563 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211504032753E+02 0.51023E+00 -0.11261E+02 376 0.439E+01 0.215E+00 DAV: 2 -0.225386945424E+02 -0.13883E+01 -0.60657E+00 460 0.634E+00 0.196E+01 DAV: 3 -0.220764822526E+02 0.46221E+00 -0.20915E+00 720 0.195E+00 0.177E+01 DAV: 4 -0.215337473736E+02 0.54273E+00 -0.17241E+00 681 0.163E+00 0.607E+00 DAV: 5 -0.221108306216E+02 -0.57708E+00 -0.18420E+00 688 0.162E+00 0.235E+01 DAV: 6 -0.215321417981E+02 0.57869E+00 -0.16775E+00 665 0.130E+00 0.713E+00 DAV: 7 -0.217318562074E+02 -0.19971E+00 -0.12062E+00 656 0.112E+00 0.129E+01 DAV: 8 -0.214788246106E+02 0.25303E+00 -0.75753E-01 660 0.102E+00 0.415E+00 DAV: 9 -0.214911268996E+02 -0.12302E-01 -0.19559E-01 640 0.686E-01 0.371E+00 DAV: 10 -0.214836639071E+02 0.74630E-02 -0.13935E-01 641 0.494E-01 0.211E+00 DAV: 11 -0.214819337784E+02 0.17301E-02 -0.72139E-02 688 0.342E-01 0.120E+00 DAV: 12 -0.214791022616E+02 0.28315E-02 -0.33161E-02 650 0.272E-01 0.874E-01 DAV: 13 -0.214783272267E+02 0.77503E-03 -0.22739E-02 688 0.200E-01 0.698E-01 DAV: 14 -0.214786535700E+02 -0.32634E-03 -0.13723E-02 667 0.169E-01 0.712E-01 DAV: 15 -0.214781433517E+02 0.51022E-03 -0.96843E-03 681 0.132E-01 0.531E-01 DAV: 16 -0.214782985772E+02 -0.15523E-03 -0.56356E-03 660 0.116E-01 0.397E-01 DAV: 17 -0.214780842708E+02 0.21431E-03 -0.39898E-03 688 0.988E-02 0.286E-01 DAV: 18 -0.214782978909E+02 -0.21362E-03 -0.26592E-03 688 0.857E-02 0.244E-01 DAV: 19 -0.214781384230E+02 0.15947E-03 -0.12503E-03 674 0.660E-02 0.157E-01 DAV: 20 -0.214781874814E+02 -0.49058E-04 -0.84259E-04 688 0.415E-02 0.156E-01 DAV: 21 -0.214781844461E+02 0.30353E-05 -0.55672E-04 688 0.380E-02 0.843E-02 DAV: 22 -0.214781765816E+02 0.78645E-05 -0.32402E-04 601 0.307E-02 0.612E-02 DAV: 23 -0.214781686822E+02 0.78994E-05 -0.11145E-04 474 0.206E-02 0.471E-02 DAV: 24 -0.214781778296E+02 -0.91475E-05 -0.79266E-05 392 0.149E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 43 F= -.21478178E+02 E0= -.21293354E+02 d E =0.182458E+00 BRION: g(F)= 0.967E-02 g(S)= 0.000E+00 retain N= 9 mean eig=***** eig: 873.779358.216 93.555 51.886 51.886 28.266 6.701 6.701 2.806 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.215021760094E+02 -0.24007E-01 -0.24039E+01 376 0.207E+01 0.734E-01 DAV: 2 -0.217658525734E+02 -0.26368E+00 -0.10718E+00 452 0.269E+00 0.120E+01 DAV: 3 -0.215550976511E+02 0.21075E+00 -0.64266E-01 544 0.851E-01 0.410E+00 DAV: 4 -0.216222098604E+02 -0.67112E-01 -0.36079E-01 674 0.577E-01 0.735E+00 DAV: 5 -0.215678390888E+02 0.54371E-01 -0.29328E-01 640 0.542E-01 0.354E+00 DAV: 6 -0.216136076301E+02 -0.45769E-01 -0.26391E-01 688 0.536E-01 0.621E+00 DAV: 7 -0.215619809001E+02 0.51627E-01 -0.23303E-01 580 0.579E-01 0.341E+00 DAV: 8 -0.215602300424E+02 0.17509E-02 -0.78746E-02 649 0.425E-01 0.232E+00 DAV: 9 -0.215551405744E+02 0.50895E-02 -0.37739E-02 664 0.292E-01 0.606E-01 DAV: 10 -0.215577457127E+02 -0.26051E-02 -0.12386E-02 688 0.183E-01 0.549E-01 DAV: 11 -0.215571725784E+02 0.57313E-03 -0.80871E-03 628 0.148E-01 0.446E-01 DAV: 12 -0.215567866631E+02 0.38592E-03 -0.62786E-03 688 0.103E-01 0.384E-01 DAV: 13 -0.215569035322E+02 -0.11687E-03 -0.42210E-03 674 0.795E-02 0.364E-01 DAV: 14 -0.215566889336E+02 0.21460E-03 -0.22209E-03 688 0.677E-02 0.175E-01 DAV: 15 -0.215567618393E+02 -0.72906E-04 -0.14734E-03 681 0.575E-02 0.152E-01 DAV: 16 -0.215567572176E+02 0.46217E-05 -0.87125E-04 688 0.463E-02 0.129E-01 DAV: 17 -0.215567686325E+02 -0.11415E-04 -0.72508E-04 688 0.386E-02 0.104E-01 DAV: 18 -0.215567400321E+02 0.28600E-04 -0.32619E-04 605 0.296E-02 0.733E-02 DAV: 19 -0.215567220778E+02 0.17954E-04 -0.11674E-04 520 0.194E-02 0.318E-02 DAV: 20 -0.215567319588E+02 -0.98810E-05 -0.74062E-05 480 0.137E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 44 F= -.21556732E+02 E0= -.21373710E+02 d E =-.785541E-01 BRION: g(F)= 0.102E-01 g(S)= 0.000E+00 retain N= 10 mean eig=***** eig: 874.854361.144224.280 84.563 84.563 37.519 28.655 6.300 6.300 3.099 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.215089549904E+02 0.47767E-01 -0.48197E+00 376 0.930E+00 0.367E-01 DAV: 2 -0.216501132074E+02 -0.14116E+00 -0.46339E-01 600 0.120E+00 0.937E+00 DAV: 3 -0.215127522206E+02 0.13736E+00 -0.36733E-01 535 0.683E-01 0.251E+00 DAV: 4 -0.215325467834E+02 -0.19795E-01 -0.95541E-02 640 0.380E-01 0.347E+00 DAV: 5 -0.215209503517E+02 0.11596E-01 -0.79619E-02 680 0.316E-01 0.198E+00 DAV: 6 -0.215232134364E+02 -0.22631E-02 -0.47610E-02 656 0.281E-01 0.202E+00 DAV: 7 -0.215254415921E+02 -0.22282E-02 -0.43966E-02 688 0.261E-01 0.260E+00 DAV: 8 -0.215186697918E+02 0.67718E-02 -0.42132E-02 644 0.245E-01 0.121E+00 DAV: 9 -0.215179650822E+02 0.70471E-03 -0.12296E-02 688 0.180E-01 0.231E-01 DAV: 10 -0.215186123699E+02 -0.64729E-03 -0.37441E-03 688 0.105E-01 0.248E-01 DAV: 11 -0.215189049790E+02 -0.29261E-03 -0.31789E-03 680 0.767E-02 0.350E-01 DAV: 12 -0.215184124106E+02 0.49257E-03 -0.21445E-03 681 0.672E-02 0.168E-01 DAV: 13 -0.215184371247E+02 -0.24714E-04 -0.11130E-03 688 0.469E-02 0.131E-01 DAV: 14 -0.215184647299E+02 -0.27605E-04 -0.77403E-04 688 0.344E-02 0.139E-01 DAV: 15 -0.215184094424E+02 0.55287E-04 -0.42762E-04 656 0.295E-02 0.766E-02 DAV: 16 -0.215184177656E+02 -0.83231E-05 -0.21564E-04 624 0.236E-02 0.713E-02 DAV: 17 -0.215184032657E+02 0.14500E-04 -0.11970E-04 569 0.187E-02 0.363E-02 DAV: 18 -0.215184085052E+02 -0.52395E-05 -0.38691E-05 230 0.125E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 45 F= -.21518409E+02 E0= -.21335201E+02 d E =0.383235E-01 BRION: g(F)= 0.986E-02 g(S)= 0.000E+00 retain N= 9 mean eig=***** eig: 941.079318.230105.914105.914 2.921 5.238 11.449 23.243 23.243 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.214953658883E+02 0.23037E-01 -0.21586E+00 376 0.615E+00 0.224E-01 DAV: 2 -0.215353393868E+02 -0.39973E-01 -0.14248E-01 522 0.745E-01 0.513E+00 DAV: 3 -0.214949058160E+02 0.40434E-01 -0.12496E-01 420 0.378E-01 0.135E+00 DAV: 4 -0.215070258827E+02 -0.12120E-01 -0.41017E-02 642 0.254E-01 0.268E+00 DAV: 5 -0.214982231447E+02 0.88027E-02 -0.29988E-02 632 0.239E-01 0.887E-01 DAV: 6 -0.215028490215E+02 -0.46259E-02 -0.18484E-02 658 0.189E-01 0.147E+00 DAV: 7 -0.214996114831E+02 0.32375E-02 -0.13981E-02 672 0.168E-01 0.759E-01 DAV: 8 -0.215023620286E+02 -0.27505E-02 -0.16135E-02 613 0.155E-01 0.179E+00 DAV: 9 -0.214978539368E+02 0.45081E-02 -0.11370E-02 688 0.138E-01 0.165E-01 DAV: 10 -0.214992670839E+02 -0.14131E-02 -0.13436E-03 651 0.842E-02 0.134E-01 DAV: 11 -0.214993221409E+02 -0.55057E-04 -0.90344E-04 688 0.501E-02 0.129E-01 DAV: 12 -0.214992880946E+02 0.34046E-04 -0.53404E-04 640 0.380E-02 0.102E-01 DAV: 13 -0.214992532541E+02 0.34840E-04 -0.30887E-04 632 0.249E-02 0.626E-02 DAV: 14 -0.214992496686E+02 0.35855E-05 -0.13391E-04 569 0.186E-02 0.389E-02 DAV: 15 -0.214992647354E+02 -0.15067E-04 -0.73964E-05 266 0.144E-02 0.627E-02 DAV: 16 -0.214992691741E+02 -0.44386E-05 -0.11923E-04 268 0.141E-02 0.569E-02 DAV: 17 -0.214992583569E+02 0.10817E-04 -0.55271E-05 237 0.141E-02 0.238E-02 DAV: 18 -0.214992580501E+02 0.30677E-06 -0.13407E-05 223 0.853E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 46 F= -.21499258E+02 E0= -.21315402E+02 d E =0.191505E-01 BRION: g(F)= 0.977E-02 g(S)= 0.000E+00 retain N= 9 mean eig=***** eig: 843.929188.791188.791 22.861 22.861 4.860 20.492 17.291 13.379 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.214970171609E+02 0.22412E-02 -0.48053E-01 384 0.292E+00 0.108E-01 DAV: 2 -0.215029679172E+02 -0.59508E-02 -0.21755E-02 408 0.353E-01 0.188E+00 DAV: 3 -0.214966880296E+02 0.62799E-02 -0.17060E-02 492 0.167E-01 0.654E-01 DAV: 4 -0.214990794229E+02 -0.23914E-02 -0.72333E-03 674 0.117E-01 0.932E-01 DAV: 5 -0.214979002467E+02 0.11792E-02 -0.57497E-03 681 0.106E-01 0.449E-01 DAV: 6 -0.214985760681E+02 -0.67582E-03 -0.41402E-03 617 0.799E-02 0.720E-01 DAV: 7 -0.214982171380E+02 0.35893E-03 -0.30906E-03 673 0.738E-02 0.626E-01 DAV: 8 -0.214978931084E+02 0.32403E-03 -0.18830E-03 617 0.583E-02 0.286E-01 DAV: 9 -0.214979116054E+02 -0.18497E-04 -0.56405E-04 619 0.446E-02 0.646E-02 DAV: 10 -0.214979561394E+02 -0.44534E-04 -0.20858E-04 601 0.256E-02 0.687E-02 DAV: 11 -0.214979545180E+02 0.16214E-05 -0.14006E-04 389 0.194E-02 0.648E-02 DAV: 12 -0.214979388204E+02 0.15698E-04 -0.62413E-05 202 0.153E-02 0.371E-02 DAV: 13 -0.214979402166E+02 -0.13962E-05 -0.36702E-05 212 0.111E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 47 F= -.21497940E+02 E0= -.21314115E+02 d E =0.131783E-02 BRION: g(F)= 0.990E-02 g(S)= 0.000E+00 retain N= 9 mean eig=88.52 eig: 335.648178.531178.531 30.942 20.512 20.512 15.035 12.068 4.939 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.214905303777E+02 0.74084E-02 -0.16001E+00 408 0.539E+00 0.220E-01 DAV: 2 -0.215196296988E+02 -0.29099E-01 -0.90378E-02 416 0.736E-01 0.379E+00 DAV: 3 -0.214902179971E+02 0.29412E-01 -0.55903E-02 554 0.346E-01 0.123E+00 DAV: 4 -0.214994094473E+02 -0.91915E-02 -0.34371E-02 667 0.233E-01 0.219E+00 DAV: 5 -0.214930645656E+02 0.63449E-02 -0.21107E-02 680 0.203E-01 0.514E-01 DAV: 6 -0.214976129827E+02 -0.45484E-02 -0.15472E-02 688 0.156E-01 0.166E+00 DAV: 7 -0.214938094546E+02 0.38035E-02 -0.13230E-02 554 0.152E-01 0.626E-01 DAV: 8 -0.214961875425E+02 -0.23781E-02 -0.10472E-02 688 0.124E-01 0.141E+00 DAV: 9 -0.214931606166E+02 0.30269E-02 -0.67028E-03 539 0.113E-01 0.188E-01 DAV: 10 -0.214941369746E+02 -0.97636E-03 -0.10640E-03 688 0.719E-02 0.152E-01 DAV: 11 -0.214941511043E+02 -0.14130E-04 -0.72638E-04 617 0.447E-02 0.131E-01 DAV: 12 -0.214941120438E+02 0.39061E-04 -0.46809E-04 624 0.311E-02 0.946E-02 DAV: 13 -0.214940826253E+02 0.29418E-04 -0.22321E-04 592 0.249E-02 0.596E-02 DAV: 14 -0.214940852559E+02 -0.26305E-05 -0.94836E-05 432 0.179E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 48 F= -.21494085E+02 E0= -.21309953E+02 d E =0.385496E-02 BRION: g(F)= 0.959E-02 g(S)= 0.000E+00 retain N= 10 mean eig=***** eig: 750.037302.964173.134173.134 29.076 16.922 16.922 15.941 8.848 4.938 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.214891004955E+02 0.49821E-02 -0.16134E-01 376 0.171E+00 0.836E-02 DAV: 2 -0.214960210801E+02 -0.69206E-02 -0.19226E-02 446 0.256E-01 0.229E+00 DAV: 3 -0.214879180417E+02 0.81030E-02 -0.14244E-02 422 0.172E-01 0.671E-01 DAV: 4 -0.214898562745E+02 -0.19382E-02 -0.40621E-03 424 0.108E-01 0.670E-01 DAV: 5 -0.214895377082E+02 0.31857E-03 -0.30091E-03 512 0.698E-02 0.368E-01 DAV: 6 -0.214900807289E+02 -0.54302E-03 -0.30250E-03 688 0.629E-02 0.645E-01 DAV: 7 -0.214894655313E+02 0.61520E-03 -0.22204E-03 659 0.685E-02 0.367E-01 DAV: 8 -0.214895572012E+02 -0.91670E-04 -0.13996E-03 672 0.545E-02 0.302E-01 DAV: 9 -0.214894678375E+02 0.89364E-04 -0.61277E-04 617 0.457E-02 0.730E-02 DAV: 10 -0.214894952800E+02 -0.27442E-04 -0.16557E-04 552 0.233E-02 0.544E-02 DAV: 11 -0.214894920290E+02 0.32510E-05 -0.94990E-05 348 0.159E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 49 F= -.21489492E+02 E0= -.21305454E+02 d E =0.459323E-02 BRION: g(F)= 0.964E-02 g(S)= 0.000E+00 retain N= 11 mean eig=***** eig: 906.757300.715180.155180.155 76.510 28.473 15.730 15.730 15.640 8.734 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.214343921639E+02 0.55103E-01 -0.63223E+00 376 0.106E+01 0.413E-01 DAV: 2 -0.215679079213E+02 -0.13352E+00 -0.48227E-01 485 0.138E+00 0.916E+00 DAV: 3 -0.214411748323E+02 0.12673E+00 -0.43643E-01 504 0.674E-01 0.272E+00 DAV: 4 -0.214637403599E+02 -0.22566E-01 -0.11753E-01 651 0.430E-01 0.352E+00 DAV: 5 -0.214499680605E+02 0.13772E-01 -0.76540E-02 656 0.345E-01 0.230E+00 DAV: 6 -0.214551861574E+02 -0.52181E-02 -0.68890E-02 674 0.317E-01 0.265E+00 DAV: 7 -0.214516708379E+02 0.35153E-02 -0.41467E-02 688 0.275E-01 0.207E+00 DAV: 8 -0.214517443920E+02 -0.73554E-04 -0.41223E-02 557 0.241E-01 0.188E+00 DAV: 9 -0.214464926858E+02 0.52517E-02 -0.21590E-02 688 0.199E-01 0.294E-01 DAV: 10 -0.214473080125E+02 -0.81533E-03 -0.40745E-03 673 0.115E-01 0.250E-01 DAV: 11 -0.214476872787E+02 -0.37927E-03 -0.33017E-03 688 0.789E-02 0.351E-01 DAV: 12 -0.214474273828E+02 0.25990E-03 -0.29376E-03 658 0.692E-02 0.246E-01 DAV: 13 -0.214473025925E+02 0.12479E-03 -0.17402E-03 688 0.549E-02 0.169E-01 DAV: 14 -0.214472420042E+02 0.60588E-04 -0.78263E-04 688 0.451E-02 0.938E-02 DAV: 15 -0.214472723495E+02 -0.30345E-04 -0.44457E-04 628 0.319E-02 0.838E-02 DAV: 16 -0.214472836443E+02 -0.11295E-04 -0.28160E-04 640 0.284E-02 0.967E-02 DAV: 17 -0.214472555288E+02 0.28115E-04 -0.17687E-04 365 0.221E-02 0.554E-02 DAV: 18 -0.214472632979E+02 -0.77691E-05 -0.96806E-05 427 0.180E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 50 F= -.21447263E+02 E0= -.21261770E+02 d E =0.422287E-01 BRION: g(F)= 0.912E-02 g(S)= 0.000E+00 retain N= 12 mean eig=***** eig: 936.858380.015264.060264.060 92.946 36.988 19.157 19.157 4.909 14.426 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.214709641449E+02 -0.23709E-01 -0.92839E+00 376 0.126E+01 0.534E-01 DAV: 2 -0.217774499442E+02 -0.30649E+00 -0.95062E-01 555 0.171E+00 0.133E+01 DAV: 3 -0.214677582136E+02 0.30969E+00 -0.68503E-01 486 0.981E-01 0.235E+00 DAV: 4 -0.215195607520E+02 -0.51803E-01 -0.18202E-01 658 0.540E-01 0.529E+00 DAV: 5 -0.214968876438E+02 0.22673E-01 -0.16539E-01 602 0.452E-01 0.301E+00 DAV: 6 -0.215080109686E+02 -0.11123E-01 -0.10474E-01 688 0.355E-01 0.303E+00 DAV: 7 -0.214938233412E+02 0.14188E-01 -0.56981E-02 616 0.341E-01 0.159E+00 DAV: 8 -0.214993150171E+02 -0.54917E-02 -0.51247E-02 648 0.270E-01 0.279E+00 DAV: 9 -0.214892371013E+02 0.10078E-01 -0.34795E-02 688 0.226E-01 0.382E-01 DAV: 10 -0.214920569321E+02 -0.28198E-02 -0.57831E-03 688 0.150E-01 0.299E-01 DAV: 11 -0.214921254353E+02 -0.68503E-04 -0.36464E-03 674 0.911E-02 0.302E-01 DAV: 12 -0.214921188265E+02 0.66088E-05 -0.26645E-03 688 0.753E-02 0.299E-01 DAV: 13 -0.214918714785E+02 0.24735E-03 -0.21803E-03 674 0.613E-02 0.191E-01 DAV: 14 -0.214919164674E+02 -0.44989E-04 -0.11983E-03 688 0.452E-02 0.166E-01 DAV: 15 -0.214918819794E+02 0.34488E-04 -0.74000E-04 660 0.356E-02 0.115E-01 DAV: 16 -0.214918622489E+02 0.19730E-04 -0.41857E-04 656 0.283E-02 0.813E-02 DAV: 17 -0.214918942370E+02 -0.31988E-04 -0.30102E-04 649 0.250E-02 0.874E-02 DAV: 18 -0.214918772253E+02 0.17012E-04 -0.18170E-04 592 0.231E-02 0.600E-02 DAV: 19 -0.214918659794E+02 0.11246E-04 -0.67958E-05 425 0.165E-02 0.282E-02 DAV: 20 -0.214918688467E+02 -0.28673E-05 -0.19011E-05 258 0.944E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 51 F= -.21491869E+02 E0= -.21306170E+02 d E =-.446055E-01 BRION: g(F)= 0.959E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 941.678379.062379.062387.388184.618 37.281 37.281 21.463 5.505 15.023 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.214843264132E+02 0.75396E-02 -0.46929E+00 376 0.887E+00 0.321E-01 DAV: 2 -0.215421821321E+02 -0.57856E-01 -0.22184E-01 437 0.103E+00 0.506E+00 DAV: 3 -0.214998190694E+02 0.42363E-01 -0.19796E-01 658 0.455E-01 0.274E+00 DAV: 4 -0.215032030606E+02 -0.33840E-02 -0.77156E-02 605 0.332E-01 0.293E+00 DAV: 5 -0.214923082133E+02 0.10895E-01 -0.52714E-02 688 0.277E-01 0.112E+00 DAV: 6 -0.215036145633E+02 -0.11306E-01 -0.50227E-02 688 0.226E-01 0.294E+00 DAV: 7 -0.214927095238E+02 0.10905E-01 -0.37018E-02 650 0.248E-01 0.123E+00 DAV: 8 -0.214967621776E+02 -0.40527E-02 -0.24686E-02 674 0.198E-01 0.188E+00 DAV: 9 -0.214915958710E+02 0.51663E-02 -0.12080E-02 642 0.172E-01 0.187E-01 DAV: 10 -0.214931230012E+02 -0.15271E-02 -0.22350E-03 680 0.977E-02 0.197E-01 DAV: 11 -0.214932699171E+02 -0.14692E-03 -0.14645E-03 681 0.629E-02 0.230E-01 DAV: 12 -0.214930604102E+02 0.20951E-03 -0.10591E-03 665 0.499E-02 0.132E-01 DAV: 13 -0.214930777136E+02 -0.17303E-04 -0.57774E-04 649 0.338E-02 0.110E-01 DAV: 14 -0.214930742349E+02 0.34787E-05 -0.33207E-04 635 0.285E-02 0.760E-02 DAV: 15 -0.214930822420E+02 -0.80071E-05 -0.20688E-04 537 0.221E-02 0.689E-02 DAV: 16 -0.214930873138E+02 -0.50717E-05 -0.15207E-04 381 0.206E-02 0.713E-02 DAV: 17 -0.214930723206E+02 0.14993E-04 -0.99355E-05 247 0.176E-02 0.443E-02 DAV: 18 -0.214930758296E+02 -0.35090E-05 -0.48958E-05 295 0.137E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 52 F= -.21493076E+02 E0= -.21308492E+02 d E =-.120698E-02 BRION: g(F)= 0.996E-02 g(S)= 0.000E+00 retain N= 14 mean eig=***** eig: 783.754783.754463.330463.330163.215163.215 57.484 21.354 21.354 5.668 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.215102171900E+02 -0.17145E-01 -0.11285E+00 376 0.445E+00 0.159E-01 DAV: 2 -0.215284775529E+02 -0.18260E-01 -0.66374E-02 459 0.554E-01 0.342E+00 DAV: 3 -0.215106267149E+02 0.17851E-01 -0.56209E-02 521 0.258E-01 0.108E+00 DAV: 4 -0.215145284405E+02 -0.39017E-02 -0.17058E-02 628 0.178E-01 0.129E+00 DAV: 5 -0.215127396207E+02 0.17888E-02 -0.99611E-03 672 0.149E-01 0.920E-01 DAV: 6 -0.215143494828E+02 -0.16099E-02 -0.12278E-02 651 0.138E-01 0.144E+00 DAV: 7 -0.215117887589E+02 0.25607E-02 -0.84717E-03 688 0.128E-01 0.328E-01 DAV: 8 -0.215124506079E+02 -0.66185E-03 -0.25352E-03 659 0.869E-02 0.352E-01 DAV: 9 -0.215124750807E+02 -0.24473E-04 -0.19454E-03 640 0.585E-02 0.396E-01 DAV: 10 -0.215122881355E+02 0.18695E-03 -0.87920E-04 688 0.515E-02 0.933E-02 DAV: 11 -0.215123779475E+02 -0.89812E-04 -0.44895E-04 635 0.332E-02 0.103E-01 DAV: 12 -0.215123695333E+02 0.84141E-05 -0.35793E-04 656 0.263E-02 0.915E-02 DAV: 13 -0.215123359759E+02 0.33557E-04 -0.23462E-04 603 0.215E-02 0.544E-02 DAV: 14 -0.215123315489E+02 0.44270E-05 -0.74620E-05 456 0.157E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 53 F= -.21512332E+02 E0= -.21328008E+02 d E =-.192557E-01 BRION: g(F)= 0.101E-01 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 932.620932.620448.046448.046372.794147.017 97.423 35.021 19.489 19.489 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.215177886606E+02 -0.54527E-02 -0.17556E+00 376 0.535E+00 0.203E-01 DAV: 2 -0.215642326685E+02 -0.46444E-01 -0.17381E-01 516 0.668E-01 0.560E+00 DAV: 3 -0.215122536574E+02 0.51979E-01 -0.13801E-01 460 0.405E-01 0.939E-01 DAV: 4 -0.215245917234E+02 -0.12338E-01 -0.22991E-02 580 0.223E-01 0.181E+00 DAV: 5 -0.215218167460E+02 0.27750E-02 -0.22754E-02 541 0.173E-01 0.930E-01 DAV: 6 -0.215232254428E+02 -0.14087E-02 -0.13626E-02 688 0.144E-01 0.129E+00 DAV: 7 -0.215217392359E+02 0.14862E-02 -0.10584E-02 540 0.135E-01 0.957E-01 DAV: 8 -0.215217410304E+02 -0.17945E-05 -0.63500E-03 688 0.109E-01 0.707E-01 DAV: 9 -0.215211600699E+02 0.58096E-03 -0.25362E-03 604 0.869E-02 0.223E-01 DAV: 10 -0.215212533365E+02 -0.93267E-04 -0.99245E-04 672 0.588E-02 0.930E-02 DAV: 11 -0.215213458705E+02 -0.92534E-04 -0.50037E-04 641 0.362E-02 0.134E-01 DAV: 12 -0.215212837442E+02 0.62126E-04 -0.37070E-04 517 0.297E-02 0.919E-02 DAV: 13 -0.215212838905E+02 -0.14633E-06 -0.26558E-04 656 0.230E-02 0.697E-02 DAV: 14 -0.215212865029E+02 -0.26124E-05 -0.11364E-04 528 0.178E-02 0.507E-02 DAV: 15 -0.215212848564E+02 0.16465E-05 -0.66896E-05 337 0.135E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 54 F= -.21521285E+02 E0= -.21336853E+02 d E =-.895331E-02 BRION: g(F)= 0.101E-01 g(S)= 0.000E+00 retain N= 10 mean eig=68.61 eig: 286.758226.415 37.548 37.548 22.433 22.433 15.795 15.795 8.872 12.515 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.212288593220E+02 0.29243E+00 -0.60340E+01 376 0.322E+01 0.138E+00 DAV: 2 -0.221432092811E+02 -0.91435E+00 -0.34580E+00 452 0.455E+00 0.182E+01 DAV: 3 -0.216517666705E+02 0.49144E+00 -0.13049E+00 720 0.157E+00 0.127E+01 DAV: 4 -0.214199435775E+02 0.23182E+00 -0.95380E-01 630 0.117E+00 0.581E+00 DAV: 5 -0.215118662640E+02 -0.91923E-01 -0.82870E-01 688 0.935E-01 0.921E+00 DAV: 6 -0.214236414626E+02 0.88225E-01 -0.67067E-01 688 0.835E-01 0.430E+00 DAV: 7 -0.214970168402E+02 -0.73375E-01 -0.44969E-01 638 0.823E-01 0.923E+00 DAV: 8 -0.214070419943E+02 0.89975E-01 -0.45093E-01 688 0.715E-01 0.539E+00 DAV: 9 -0.213869797725E+02 0.20062E-01 -0.16347E-01 634 0.518E-01 0.215E+00 DAV: 10 -0.213871832002E+02 -0.20343E-03 -0.53365E-02 680 0.364E-01 0.125E+00 DAV: 11 -0.213874164294E+02 -0.23323E-03 -0.32329E-02 688 0.231E-01 0.986E-01 DAV: 12 -0.213872453491E+02 0.17108E-03 -0.18496E-02 674 0.194E-01 0.724E-01 DAV: 13 -0.213860714639E+02 0.11739E-02 -0.13391E-02 666 0.164E-01 0.521E-01 DAV: 14 -0.213859924833E+02 0.78981E-04 -0.76998E-03 688 0.125E-01 0.555E-01 DAV: 15 -0.213862496676E+02 -0.25718E-03 -0.66828E-03 674 0.106E-01 0.543E-01 DAV: 16 -0.213861195774E+02 0.13009E-03 -0.39655E-03 688 0.976E-02 0.443E-01 DAV: 17 -0.213857488238E+02 0.37075E-03 -0.20112E-03 674 0.720E-02 0.239E-01 DAV: 18 -0.213860076430E+02 -0.25882E-03 -0.11552E-03 656 0.543E-02 0.197E-01 DAV: 19 -0.213858854505E+02 0.12219E-03 -0.79329E-04 674 0.474E-02 0.970E-02 DAV: 20 -0.213858907937E+02 -0.53432E-05 -0.36592E-04 642 0.311E-02 0.750E-02 DAV: 21 -0.213858943085E+02 -0.35148E-05 -0.17500E-04 656 0.219E-02 0.624E-02 DAV: 22 -0.213858969444E+02 -0.26359E-05 -0.11142E-04 499 0.181E-02 0.463E-02 DAV: 23 -0.213858875663E+02 0.93781E-05 -0.50237E-05 400 0.146E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 55 F= -.21385888E+02 E0= -.21198703E+02 d E =0.135397E+00 BRION: g(F)= 0.885E-02 g(S)= 0.000E+00 retain N= 11 mean eig=***** eig: 361.137310.563310.563 39.496 31.336 31.336 16.155 16.155 17.526 9.394 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.213970569078E+02 -0.11160E-01 -0.77365E-01 376 0.364E+00 0.130E-01 DAV: 2 -0.214089465726E+02 -0.11890E-01 -0.45951E-02 460 0.474E-01 0.279E+00 DAV: 3 -0.213973548475E+02 0.11592E-01 -0.33900E-02 544 0.204E-01 0.754E-01 DAV: 4 -0.214002439413E+02 -0.28891E-02 -0.90990E-03 667 0.138E-01 0.103E+00 DAV: 5 -0.213993197415E+02 0.92420E-03 -0.75191E-03 610 0.114E-01 0.822E-01 DAV: 6 -0.214002142101E+02 -0.89447E-03 -0.81241E-03 681 0.115E-01 0.115E+00 DAV: 7 -0.213985321158E+02 0.16821E-02 -0.54255E-03 616 0.109E-01 0.401E-01 DAV: 8 -0.213996694741E+02 -0.11374E-02 -0.46752E-03 674 0.843E-02 0.858E-01 DAV: 9 -0.213984337576E+02 0.12357E-02 -0.29104E-03 571 0.833E-02 0.116E-01 DAV: 10 -0.213988138557E+02 -0.38010E-03 -0.56136E-04 656 0.523E-02 0.760E-02 DAV: 11 -0.213988447619E+02 -0.30906E-04 -0.30515E-04 617 0.326E-02 0.882E-02 DAV: 12 -0.213988217110E+02 0.23051E-04 -0.19134E-04 616 0.224E-02 0.615E-02 DAV: 13 -0.213988153399E+02 0.63711E-05 -0.12273E-04 523 0.184E-02 0.455E-02 DAV: 14 -0.213988162912E+02 -0.95130E-06 -0.52313E-05 232 0.126E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 56 F= -.21398816E+02 E0= -.21211762E+02 d E =-.129287E-01 BRION: g(F)= 0.894E-02 g(S)= 0.000E+00 retain N= 12 mean eig=***** eig: 623.033287.164237.357237.357 38.229 38.229 34.181 16.271 16.271 8.871 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.214053998449E+02 -0.65845E-02 -0.33888E+00 384 0.795E+00 0.352E-01 DAV: 2 -0.215583828399E+02 -0.15298E+00 -0.50564E-01 546 0.110E+00 0.108E+01 DAV: 3 -0.213883209796E+02 0.17006E+00 -0.42487E-01 423 0.708E-01 0.204E+00 DAV: 4 -0.214209701781E+02 -0.32649E-01 -0.79361E-02 688 0.395E-01 0.284E+00 DAV: 5 -0.214179252450E+02 0.30449E-02 -0.70058E-02 688 0.310E-01 0.239E+00 DAV: 6 -0.214145822185E+02 0.33430E-02 -0.45807E-02 673 0.256E-01 0.134E+00 DAV: 7 -0.214142592556E+02 0.32296E-03 -0.21326E-02 688 0.224E-01 0.934E-01 DAV: 8 -0.214183385884E+02 -0.40793E-02 -0.25615E-02 652 0.178E-01 0.253E+00 DAV: 9 -0.214095014163E+02 0.88372E-02 -0.19915E-02 688 0.168E-01 0.185E-01 DAV: 10 -0.214121224226E+02 -0.26210E-02 -0.22213E-03 681 0.107E-01 0.210E-01 DAV: 11 -0.214122949003E+02 -0.17248E-03 -0.20070E-03 648 0.641E-02 0.284E-01 DAV: 12 -0.214119885007E+02 0.30640E-03 -0.13827E-03 642 0.501E-02 0.107E-01 DAV: 13 -0.214120305476E+02 -0.42047E-04 -0.49088E-04 656 0.348E-02 0.830E-02 DAV: 14 -0.214120540417E+02 -0.23494E-04 -0.30589E-04 619 0.260E-02 0.101E-01 DAV: 15 -0.214120340353E+02 0.20006E-04 -0.27502E-04 640 0.221E-02 0.722E-02 DAV: 16 -0.214120216219E+02 0.12413E-04 -0.95465E-05 475 0.200E-02 0.415E-02 DAV: 17 -0.214120216919E+02 -0.70050E-07 -0.41257E-05 304 0.132E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 57 F= -.21412022E+02 E0= -.21225737E+02 d E =-.132054E-01 BRION: g(F)= 0.929E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 755.822534.844234.583223.665 39.411 39.411 41.544 16.728 16.728 16.474 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.213287921231E+02 0.83229E-01 -0.12986E+01 376 0.154E+01 0.542E-01 DAV: 2 -0.214763030270E+02 -0.14751E+00 -0.61060E-01 397 0.200E+00 0.774E+00 DAV: 3 -0.213653997071E+02 0.11090E+00 -0.31887E-01 640 0.798E-01 0.414E+00 DAV: 4 -0.213771324765E+02 -0.11733E-01 -0.17808E-01 580 0.487E-01 0.451E+00 DAV: 5 -0.213628545257E+02 0.14278E-01 -0.15530E-01 664 0.427E-01 0.319E+00 DAV: 6 -0.213726532227E+02 -0.97987E-02 -0.10451E-01 681 0.356E-01 0.344E+00 DAV: 7 -0.213564645823E+02 0.16189E-01 -0.66233E-02 665 0.332E-01 0.129E+00 DAV: 8 -0.213645843650E+02 -0.81198E-02 -0.54104E-02 667 0.258E-01 0.284E+00 DAV: 9 -0.213525990672E+02 0.11985E-01 -0.30699E-02 593 0.230E-01 0.540E-01 DAV: 10 -0.213555111801E+02 -0.29121E-02 -0.77113E-03 681 0.160E-01 0.430E-01 DAV: 11 -0.213556206998E+02 -0.10952E-03 -0.51152E-03 681 0.109E-01 0.401E-01 DAV: 12 -0.213552202201E+02 0.40048E-03 -0.35197E-03 688 0.848E-02 0.223E-01 DAV: 13 -0.213552280484E+02 -0.78284E-05 -0.20185E-03 673 0.692E-02 0.233E-01 DAV: 14 -0.213550985565E+02 0.12949E-03 -0.11845E-03 688 0.485E-02 0.171E-01 DAV: 15 -0.213551246567E+02 -0.26100E-04 -0.63822E-04 642 0.365E-02 0.143E-01 DAV: 16 -0.213551341839E+02 -0.95272E-05 -0.44798E-04 688 0.338E-02 0.927E-02 DAV: 17 -0.213551304068E+02 0.37771E-05 -0.33655E-04 656 0.302E-02 0.678E-02 DAV: 18 -0.213551233001E+02 0.71068E-05 -0.12061E-04 633 0.246E-02 0.521E-02 DAV: 19 -0.213551206869E+02 0.26131E-05 -0.24880E-05 297 0.133E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 58 F= -.21355121E+02 E0= -.21167394E+02 d E =0.569010E-01 BRION: g(F)= 0.880E-02 g(S)= 0.000E+00 retain N= 14 mean eig=***** eig: 950.919490.907490.907222.849127.521 41.459 36.192 36.192 18.032 18.032 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211635237572E+02 0.19160E+00 -0.39295E+01 376 0.263E+01 0.100E+00 DAV: 2 -0.216284885745E+02 -0.46496E+00 -0.18493E+00 492 0.352E+00 0.122E+01 DAV: 3 -0.212858204900E+02 0.34267E+00 -0.57490E-01 680 0.141E+00 0.631E+00 DAV: 4 -0.213372120239E+02 -0.51392E-01 -0.51843E-01 596 0.796E-01 0.836E+00 DAV: 5 -0.212570782671E+02 0.80134E-01 -0.38505E-01 688 0.634E-01 0.309E+00 DAV: 6 -0.212965954604E+02 -0.39517E-01 -0.23740E-01 667 0.549E-01 0.613E+00 DAV: 7 -0.212621533799E+02 0.34442E-01 -0.21821E-01 584 0.518E-01 0.368E+00 DAV: 8 -0.212609851742E+02 0.11682E-02 -0.13986E-01 660 0.403E-01 0.390E+00 DAV: 9 -0.212434114932E+02 0.17574E-01 -0.72466E-02 552 0.329E-01 0.116E+00 DAV: 10 -0.212490759030E+02 -0.56644E-02 -0.27102E-02 688 0.225E-01 0.772E-01 DAV: 11 -0.212492074180E+02 -0.13152E-03 -0.18158E-02 680 0.171E-01 0.703E-01 DAV: 12 -0.212481521143E+02 0.10553E-02 -0.11627E-02 688 0.147E-01 0.448E-01 DAV: 13 -0.212478434623E+02 0.30865E-03 -0.70920E-03 681 0.121E-01 0.400E-01 DAV: 14 -0.212476912967E+02 0.15217E-03 -0.41360E-03 688 0.824E-02 0.383E-01 DAV: 15 -0.212477184606E+02 -0.27164E-04 -0.22050E-03 688 0.732E-02 0.285E-01 DAV: 16 -0.212476860906E+02 0.32370E-04 -0.13077E-03 688 0.648E-02 0.152E-01 DAV: 17 -0.212477571433E+02 -0.71053E-04 -0.96602E-04 688 0.522E-02 0.141E-01 DAV: 18 -0.212477103078E+02 0.46836E-04 -0.48285E-04 649 0.393E-02 0.101E-01 DAV: 19 -0.212477092500E+02 0.10578E-05 -0.18941E-04 649 0.258E-02 0.871E-02 DAV: 20 -0.212477091219E+02 0.12812E-06 -0.86729E-05 451 0.166E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 59 F= -.21247709E+02 E0= -.21058005E+02 d E =0.107412E+00 BRION: g(F)= 0.822E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 808.731482.425266.886 95.027 77.580 38.915 38.915 25.085 25.085 17.110 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211971497532E+02 0.50559E-01 -0.65948E+00 376 0.106E+01 0.478E-01 DAV: 2 -0.214065639985E+02 -0.20941E+00 -0.65571E-01 593 0.149E+00 0.107E+01 DAV: 3 -0.212193649155E+02 0.18720E+00 -0.61522E-01 581 0.855E-01 0.440E+00 DAV: 4 -0.212312517239E+02 -0.11887E-01 -0.20346E-01 602 0.490E-01 0.432E+00 DAV: 5 -0.212180389594E+02 0.13213E-01 -0.13018E-01 681 0.417E-01 0.317E+00 DAV: 6 -0.212152692975E+02 0.27697E-02 -0.52232E-02 657 0.304E-01 0.215E+00 DAV: 7 -0.212157564061E+02 -0.48711E-03 -0.48129E-02 688 0.265E-01 0.124E+00 DAV: 8 -0.212248550266E+02 -0.90986E-02 -0.62205E-02 653 0.249E-01 0.334E+00 DAV: 9 -0.212072287924E+02 0.17626E-01 -0.36315E-02 624 0.240E-01 0.282E-01 DAV: 10 -0.212113547449E+02 -0.41260E-02 -0.64190E-03 681 0.165E-01 0.299E-01 DAV: 11 -0.212117898881E+02 -0.43514E-03 -0.34649E-03 688 0.105E-01 0.326E-01 DAV: 12 -0.212113323116E+02 0.45758E-03 -0.19771E-03 673 0.763E-02 0.166E-01 DAV: 13 -0.212114977347E+02 -0.16542E-03 -0.13269E-03 673 0.524E-02 0.228E-01 DAV: 14 -0.212113573724E+02 0.14036E-03 -0.86628E-04 656 0.417E-02 0.121E-01 DAV: 15 -0.212113866544E+02 -0.29282E-04 -0.36129E-04 656 0.313E-02 0.897E-02 DAV: 16 -0.212114402749E+02 -0.53621E-04 -0.36004E-04 688 0.269E-02 0.889E-02 DAV: 17 -0.212114034604E+02 0.36814E-04 -0.30145E-04 553 0.241E-02 0.565E-02 DAV: 18 -0.212114000368E+02 0.34236E-05 -0.11469E-04 536 0.177E-02 0.397E-02 DAV: 19 -0.212113962640E+02 0.37728E-05 -0.26765E-05 266 0.120E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 60 F= -.21211396E+02 E0= -.21021529E+02 d E =0.363129E-01 BRION: g(F)= 0.795E-02 g(S)= 0.000E+00 retain N= 14 mean eig=***** eig: 996.608675.066510.537138.255138.255 45.577 35.595 35.595 14.386 14.386 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.212072503616E+02 0.41497E-02 -0.37847E-01 376 0.257E+00 0.116E-01 DAV: 2 -0.212236495721E+02 -0.16399E-01 -0.51711E-02 592 0.348E-01 0.358E+00 DAV: 3 -0.212042030728E+02 0.19446E-01 -0.46832E-02 440 0.247E-01 0.656E-01 DAV: 4 -0.212093065344E+02 -0.51035E-02 -0.85840E-03 530 0.155E-01 0.108E+00 DAV: 5 -0.212081922863E+02 0.11142E-02 -0.68729E-03 643 0.106E-01 0.729E-01 DAV: 6 -0.212086245015E+02 -0.43222E-03 -0.39306E-03 665 0.903E-02 0.721E-01 DAV: 7 -0.212082168500E+02 0.40765E-03 -0.32750E-03 674 0.846E-02 0.384E-01 DAV: 8 -0.212088740088E+02 -0.65716E-03 -0.41515E-03 658 0.712E-02 0.835E-01 DAV: 9 -0.212077328643E+02 0.11411E-02 -0.24779E-03 642 0.726E-02 0.837E-02 DAV: 10 -0.212080083075E+02 -0.27544E-03 -0.47934E-04 656 0.457E-02 0.695E-02 DAV: 11 -0.212080393424E+02 -0.31035E-04 -0.26752E-04 617 0.297E-02 0.861E-02 DAV: 12 -0.212080125318E+02 0.26811E-04 -0.17730E-04 513 0.207E-02 0.529E-02 DAV: 13 -0.212080122228E+02 0.30903E-06 -0.89770E-05 417 0.158E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 61 F= -.21208012E+02 E0= -.21018185E+02 d E =0.338404E-02 BRION: g(F)= 0.797E-02 g(S)= 0.000E+00 retain N= 14 mean eig=***** eig: 998.484533.950533.950246.714 72.670 72.670 25.011 25.011 28.773 28.773 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211877965669E+02 0.20216E-01 -0.36729E+00 384 0.817E+00 0.265E-01 DAV: 2 -0.212151841289E+02 -0.27388E-01 -0.11681E-01 376 0.916E-01 0.424E+00 DAV: 3 -0.211927186489E+02 0.22465E-01 -0.96560E-02 672 0.326E-01 0.172E+00 DAV: 4 -0.211970968410E+02 -0.43782E-02 -0.31574E-02 688 0.226E-01 0.167E+00 DAV: 5 -0.211953565612E+02 0.17403E-02 -0.23697E-02 672 0.192E-01 0.140E+00 DAV: 6 -0.211967036897E+02 -0.13471E-02 -0.22563E-02 667 0.179E-01 0.160E+00 DAV: 7 -0.211942093992E+02 0.24943E-02 -0.15955E-02 633 0.166E-01 0.842E-01 DAV: 8 -0.211958659919E+02 -0.16566E-02 -0.12616E-02 627 0.147E-01 0.161E+00 DAV: 9 -0.211923592551E+02 0.35067E-02 -0.89178E-03 539 0.123E-01 0.256E-01 DAV: 10 -0.211934702191E+02 -0.11110E-02 -0.16475E-03 681 0.807E-02 0.163E-01 DAV: 11 -0.211935219701E+02 -0.51751E-04 -0.99114E-04 673 0.530E-02 0.156E-01 DAV: 12 -0.211934572691E+02 0.64701E-04 -0.74738E-04 680 0.431E-02 0.122E-01 DAV: 13 -0.211934041401E+02 0.53129E-04 -0.41424E-04 656 0.321E-02 0.712E-02 DAV: 14 -0.211934467624E+02 -0.42622E-04 -0.29685E-04 608 0.248E-02 0.934E-02 DAV: 15 -0.211934282109E+02 0.18552E-04 -0.24993E-04 432 0.227E-02 0.775E-02 DAV: 16 -0.211934105891E+02 0.17622E-04 -0.11127E-04 354 0.201E-02 0.369E-02 DAV: 17 -0.211934163265E+02 -0.57375E-05 -0.49171E-05 237 0.131E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 62 F= -.21193416E+02 E0= -.21003039E+02 d E =0.145959E-01 BRION: g(F)= 0.809E-02 g(S)= 0.000E+00 retain N= 14 mean eig=***** eig: 937.932506.587506.587157.602157.602 72.205 24.101 24.101 29.255 26.615 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211979433389E+02 -0.45327E-02 -0.42624E+00 376 0.874E+00 0.309E-01 DAV: 2 -0.212670445159E+02 -0.69101E-01 -0.19110E-01 414 0.972E-01 0.654E+00 DAV: 3 -0.212023274590E+02 0.64717E-01 -0.17911E-01 436 0.413E-01 0.235E+00 DAV: 4 -0.212114937211E+02 -0.91663E-02 -0.55471E-02 667 0.296E-01 0.239E+00 DAV: 5 -0.212053423441E+02 0.61514E-02 -0.33416E-02 674 0.251E-01 0.102E+00 DAV: 6 -0.212152280141E+02 -0.98857E-02 -0.47034E-02 626 0.220E-01 0.301E+00 DAV: 7 -0.212030342897E+02 0.12194E-01 -0.41987E-02 688 0.236E-01 0.813E-01 DAV: 8 -0.212096236565E+02 -0.65894E-02 -0.19866E-02 627 0.181E-01 0.212E+00 DAV: 9 -0.212035224516E+02 0.61012E-02 -0.16527E-02 640 0.166E-01 0.265E-01 DAV: 10 -0.212048324818E+02 -0.13100E-02 -0.28180E-03 688 0.100E-01 0.215E-01 DAV: 11 -0.212049741236E+02 -0.14164E-03 -0.17413E-03 656 0.662E-02 0.235E-01 DAV: 12 -0.212047569177E+02 0.21721E-03 -0.11916E-03 664 0.507E-02 0.124E-01 DAV: 13 -0.212047468130E+02 0.10105E-04 -0.59636E-04 688 0.347E-02 0.106E-01 DAV: 14 -0.212047443920E+02 0.24210E-05 -0.39758E-04 648 0.272E-02 0.973E-02 DAV: 15 -0.212047417477E+02 0.26442E-05 -0.27573E-04 568 0.229E-02 0.710E-02 DAV: 16 -0.212047308956E+02 0.10852E-04 -0.13563E-04 480 0.206E-02 0.395E-02 DAV: 17 -0.212047304455E+02 0.45009E-06 -0.48283E-05 272 0.147E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 63 F= -.21204730E+02 E0= -.21014453E+02 d E =-.113141E-01 BRION: g(F)= 0.806E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 856.212622.992319.247227.337 64.655 64.655 37.927 24.666 24.666 18.453 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211777250646E+02 0.27006E-01 -0.68328E+00 376 0.110E+01 0.518E-01 DAV: 2 -0.213717739019E+02 -0.19405E+00 -0.56047E-01 408 0.170E+00 0.912E+00 DAV: 3 -0.212011750334E+02 0.17060E+00 -0.37565E-01 562 0.830E-01 0.393E+00 DAV: 4 -0.212157338088E+02 -0.14559E-01 -0.17083E-01 539 0.472E-01 0.427E+00 DAV: 5 -0.211985308573E+02 0.17203E-01 -0.13520E-01 688 0.343E-01 0.214E+00 DAV: 6 -0.212129567712E+02 -0.14426E-01 -0.77900E-02 681 0.313E-01 0.372E+00 DAV: 7 -0.211951024569E+02 0.17854E-01 -0.71951E-02 688 0.308E-01 0.943E-01 DAV: 8 -0.212025961494E+02 -0.74937E-02 -0.35274E-02 681 0.243E-01 0.247E+00 DAV: 9 -0.211937033523E+02 0.88928E-02 -0.23816E-02 594 0.207E-01 0.581E-01 DAV: 10 -0.211956808568E+02 -0.19775E-02 -0.67598E-03 681 0.146E-01 0.332E-01 DAV: 11 -0.211958322549E+02 -0.15140E-03 -0.37994E-03 688 0.942E-02 0.301E-01 DAV: 12 -0.211958103381E+02 0.21917E-04 -0.29948E-03 688 0.743E-02 0.252E-01 DAV: 13 -0.211955621156E+02 0.24822E-03 -0.16401E-03 680 0.633E-02 0.181E-01 DAV: 14 -0.211955496881E+02 0.12427E-04 -0.92466E-04 688 0.460E-02 0.157E-01 DAV: 15 -0.211956095439E+02 -0.59856E-04 -0.61009E-04 585 0.373E-02 0.170E-01 DAV: 16 -0.211955429597E+02 0.66584E-04 -0.39594E-04 640 0.327E-02 0.881E-02 DAV: 17 -0.211955563744E+02 -0.13415E-04 -0.23811E-04 656 0.241E-02 0.644E-02 DAV: 18 -0.211955577342E+02 -0.13599E-05 -0.89735E-05 386 0.194E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 64 F= -.21195558E+02 E0= -.21005711E+02 d E =0.917271E-02 BRION: g(F)= 0.814E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 892.559306.449123.122123.122 75.196 75.196 33.501 23.753 23.753 20.678 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211596472996E+02 0.35909E-01 -0.56847E+00 376 0.101E+01 0.370E-01 DAV: 2 -0.212543716467E+02 -0.94724E-01 -0.33370E-01 422 0.130E+00 0.897E+00 DAV: 3 -0.211646143881E+02 0.89757E-01 -0.29744E-01 672 0.565E-01 0.218E+00 DAV: 4 -0.211888030570E+02 -0.24189E-01 -0.89221E-02 645 0.382E-01 0.371E+00 DAV: 5 -0.211709618603E+02 0.17841E-01 -0.68223E-02 688 0.317E-01 0.139E+00 DAV: 6 -0.211828886065E+02 -0.11927E-01 -0.49176E-02 674 0.269E-01 0.269E+00 DAV: 7 -0.211722095972E+02 0.10679E-01 -0.36003E-02 624 0.258E-01 0.960E-01 DAV: 8 -0.211784487975E+02 -0.62392E-02 -0.36019E-02 637 0.220E-01 0.252E+00 DAV: 9 -0.211691081988E+02 0.93406E-02 -0.24289E-02 616 0.198E-01 0.315E-01 DAV: 10 -0.211716448342E+02 -0.25366E-02 -0.38782E-03 688 0.122E-01 0.237E-01 DAV: 11 -0.211717783896E+02 -0.13356E-03 -0.24874E-03 658 0.795E-02 0.271E-01 DAV: 12 -0.211716584106E+02 0.11998E-03 -0.21899E-03 681 0.584E-02 0.218E-01 DAV: 13 -0.211715630102E+02 0.95400E-04 -0.14329E-03 635 0.502E-02 0.171E-01 DAV: 14 -0.211714874153E+02 0.75595E-04 -0.64739E-04 656 0.377E-02 0.825E-02 DAV: 15 -0.211715259311E+02 -0.38516E-04 -0.30651E-04 649 0.290E-02 0.857E-02 DAV: 16 -0.211715225006E+02 0.34305E-05 -0.23101E-04 569 0.247E-02 0.773E-02 DAV: 17 -0.211715243114E+02 -0.18108E-05 -0.22867E-04 553 0.199E-02 0.636E-02 DAV: 18 -0.211715057993E+02 0.18512E-04 -0.68082E-05 320 0.166E-02 0.322E-02 DAV: 19 -0.211715052421E+02 0.55720E-06 -0.29385E-05 289 0.117E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 65 F= -.21171505E+02 E0= -.20980424E+02 d E =0.240525E-01 BRION: g(F)= 0.771E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 963.082459.036108.928108.928 93.572 77.297 34.539 26.537 26.537 12.472 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211153520902E+02 0.56154E-01 -0.76900E+00 376 0.115E+01 0.388E-01 DAV: 2 -0.212319367188E+02 -0.11658E+00 -0.42647E-01 531 0.137E+00 0.805E+00 DAV: 3 -0.211307673860E+02 0.10117E+00 -0.30692E-01 656 0.630E-01 0.285E+00 DAV: 4 -0.211441665437E+02 -0.13399E-01 -0.10559E-01 581 0.398E-01 0.337E+00 DAV: 5 -0.211312994855E+02 0.12867E-01 -0.74128E-02 688 0.311E-01 0.189E+00 DAV: 6 -0.211406748127E+02 -0.93753E-02 -0.56718E-02 651 0.290E-01 0.314E+00 DAV: 7 -0.211302786914E+02 0.10396E-01 -0.39192E-02 672 0.275E-01 0.139E+00 DAV: 8 -0.211394022106E+02 -0.91235E-02 -0.44707E-02 607 0.241E-01 0.297E+00 DAV: 9 -0.211262799808E+02 0.13122E-01 -0.27453E-02 648 0.221E-01 0.268E-01 DAV: 10 -0.211296258084E+02 -0.33458E-02 -0.68699E-03 688 0.144E-01 0.321E-01 DAV: 11 -0.211295712826E+02 0.54526E-04 -0.40402E-03 672 0.946E-02 0.275E-01 DAV: 12 -0.211294560339E+02 0.11525E-03 -0.27719E-03 688 0.714E-02 0.205E-01 DAV: 13 -0.211293622517E+02 0.93782E-04 -0.15318E-03 681 0.588E-02 0.165E-01 DAV: 14 -0.211293198403E+02 0.42411E-04 -0.76524E-04 656 0.402E-02 0.101E-01 DAV: 15 -0.211293654176E+02 -0.45577E-04 -0.55670E-04 688 0.316E-02 0.119E-01 DAV: 16 -0.211293463796E+02 0.19038E-04 -0.38046E-04 656 0.301E-02 0.970E-02 DAV: 17 -0.211293346767E+02 0.11703E-04 -0.21488E-04 649 0.249E-02 0.653E-02 DAV: 18 -0.211293208740E+02 0.13803E-04 -0.69775E-05 416 0.171E-02 0.407E-02 DAV: 19 -0.211293218841E+02 -0.10101E-05 -0.34468E-05 292 0.119E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 66 F= -.21129322E+02 E0= -.20937829E+02 d E =0.421834E-01 BRION: g(F)= 0.762E-02 g(S)= 0.000E+00 retain N= 14 mean eig=***** eig: 963.859621.837142.195142.195131.820 65.321 35.965 35.965 27.041 27.041 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211191569034E+02 0.10164E-01 -0.66689E-01 376 0.341E+00 0.137E-01 DAV: 2 -0.211464787133E+02 -0.27322E-01 -0.82833E-02 624 0.429E-01 0.453E+00 DAV: 3 -0.211162996421E+02 0.30179E-01 -0.73527E-02 495 0.293E-01 0.667E-01 DAV: 4 -0.211224799987E+02 -0.61804E-02 -0.12613E-02 596 0.169E-01 0.138E+00 DAV: 5 -0.211205046078E+02 0.19754E-02 -0.10677E-02 664 0.134E-01 0.734E-01 DAV: 6 -0.211215370522E+02 -0.10324E-02 -0.66349E-03 603 0.114E-01 0.952E-01 DAV: 7 -0.211211128828E+02 0.42417E-03 -0.62658E-03 665 0.110E-01 0.919E-01 DAV: 8 -0.211207312799E+02 0.38160E-03 -0.53727E-03 605 0.952E-02 0.673E-01 DAV: 9 -0.211202314328E+02 0.49985E-03 -0.24311E-03 642 0.787E-02 0.990E-02 DAV: 10 -0.211204176227E+02 -0.18619E-03 -0.74378E-04 688 0.463E-02 0.963E-02 DAV: 11 -0.211204182410E+02 -0.61828E-06 -0.41121E-04 619 0.324E-02 0.907E-02 DAV: 12 -0.211203951009E+02 0.23140E-04 -0.27753E-04 656 0.238E-02 0.594E-02 DAV: 13 -0.211203920657E+02 0.30352E-05 -0.13397E-04 484 0.179E-02 0.561E-02 DAV: 14 -0.211203844346E+02 0.76311E-05 -0.56704E-05 251 0.135E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 67 F= -.21120384E+02 E0= -.20929027E+02 d E =0.893745E-02 BRION: g(F)= 0.770E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 668.383444.365189.349 87.170 87.170 55.896 37.086 24.339 24.339 12.248 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211304182079E+02 -0.10026E-01 -0.57621E+00 376 0.968E+00 0.401E-01 DAV: 2 -0.213439500405E+02 -0.21353E+00 -0.61405E-01 530 0.120E+00 0.118E+01 DAV: 3 -0.211199356469E+02 0.22401E+00 -0.51189E-01 416 0.754E-01 0.177E+00 DAV: 4 -0.211481691298E+02 -0.28233E-01 -0.70713E-02 556 0.417E-01 0.272E+00 DAV: 5 -0.211449780160E+02 0.31911E-02 -0.63229E-02 632 0.288E-01 0.226E+00 DAV: 6 -0.211518586346E+02 -0.68806E-02 -0.61415E-02 688 0.263E-01 0.268E+00 DAV: 7 -0.211423198736E+02 0.95388E-02 -0.37322E-02 618 0.263E-01 0.115E+00 DAV: 8 -0.211414854700E+02 0.83440E-03 -0.16366E-02 674 0.197E-01 0.999E-01 DAV: 9 -0.211409823136E+02 0.50316E-03 -0.64446E-03 571 0.130E-01 0.680E-01 DAV: 10 -0.211409411291E+02 0.41184E-04 -0.32161E-03 688 0.882E-02 0.219E-01 DAV: 11 -0.211411609257E+02 -0.21980E-03 -0.16214E-03 681 0.656E-02 0.213E-01 DAV: 12 -0.211409713236E+02 0.18960E-03 -0.11000E-03 667 0.539E-02 0.136E-01 DAV: 13 -0.211410133079E+02 -0.41984E-04 -0.73107E-04 681 0.383E-02 0.134E-01 DAV: 14 -0.211409709720E+02 0.42336E-04 -0.41143E-04 601 0.328E-02 0.694E-02 DAV: 15 -0.211409726182E+02 -0.16462E-05 -0.21077E-04 642 0.235E-02 0.524E-02 DAV: 16 -0.211409930042E+02 -0.20386E-04 -0.14753E-04 528 0.183E-02 0.754E-02 DAV: 17 -0.211409810450E+02 0.11959E-04 -0.13080E-04 297 0.169E-02 0.519E-02 DAV: 18 -0.211409786213E+02 0.24236E-05 -0.63832E-05 289 0.147E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 68 F= -.21140979E+02 E0= -.20949180E+02 d E =-.205942E-01 BRION: g(F)= 0.776E-02 g(S)= 0.000E+00 retain N= 14 mean eig=***** eig: 952.562559.516205.706157.336 70.656 70.656 37.411 37.411 31.522 31.522 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211640893839E+02 -0.23108E-01 -0.30927E+01 376 0.231E+01 0.833E-01 DAV: 2 -0.214532331202E+02 -0.28914E+00 -0.12872E+00 521 0.275E+00 0.111E+01 DAV: 3 -0.213259561839E+02 0.12728E+00 -0.10559E+00 542 0.112E+00 0.900E+00 DAV: 4 -0.212665962267E+02 0.59360E-01 -0.59022E-01 674 0.771E-01 0.610E+00 DAV: 5 -0.212320196166E+02 0.34577E-01 -0.23180E-01 672 0.629E-01 0.333E+00 DAV: 6 -0.212794099359E+02 -0.47390E-01 -0.26996E-01 665 0.571E-01 0.717E+00 DAV: 7 -0.212342634367E+02 0.45146E-01 -0.29436E-01 619 0.550E-01 0.355E+00 DAV: 8 -0.212469807906E+02 -0.12717E-01 -0.13341E-01 674 0.452E-01 0.496E+00 DAV: 9 -0.212159747542E+02 0.31006E-01 -0.94507E-02 547 0.374E-01 0.690E-01 DAV: 10 -0.212230928766E+02 -0.71181E-02 -0.22663E-02 688 0.231E-01 0.596E-01 DAV: 11 -0.212237313380E+02 -0.63846E-03 -0.17246E-02 688 0.170E-01 0.646E-01 DAV: 12 -0.212221009958E+02 0.16303E-02 -0.85074E-03 696 0.137E-01 0.379E-01 DAV: 13 -0.212219969669E+02 0.10403E-03 -0.44976E-03 681 0.954E-02 0.298E-01 DAV: 14 -0.212220626402E+02 -0.65673E-04 -0.30224E-03 688 0.726E-02 0.254E-01 DAV: 15 -0.212221099509E+02 -0.47311E-04 -0.21604E-03 688 0.631E-02 0.229E-01 DAV: 16 -0.212219789098E+02 0.13104E-03 -0.13355E-03 681 0.570E-02 0.159E-01 DAV: 17 -0.212219627365E+02 0.16173E-04 -0.69143E-04 649 0.434E-02 0.117E-01 DAV: 18 -0.212219769257E+02 -0.14189E-04 -0.42563E-04 656 0.337E-02 0.105E-01 DAV: 19 -0.212219446929E+02 0.32233E-04 -0.18987E-04 554 0.245E-02 0.605E-02 DAV: 20 -0.212219566586E+02 -0.11966E-04 -0.10348E-04 505 0.177E-02 0.533E-02 DAV: 21 -0.212219470745E+02 0.95841E-05 -0.37725E-05 258 0.132E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 69 F= -.21221947E+02 E0= -.21031354E+02 d E =-.809685E-01 BRION: g(F)= 0.806E-02 g(S)= 0.000E+00 retain N= 14 mean eig=***** eig: 978.605541.270256.250105.237105.237 54.172 54.172 35.643 29.503 21.797 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.212122030606E+02 0.97536E-02 -0.10036E+01 376 0.131E+01 0.494E-01 DAV: 2 -0.214706558025E+02 -0.25845E+00 -0.74982E-01 456 0.155E+00 0.133E+01 DAV: 3 -0.212042797141E+02 0.26638E+00 -0.57619E-01 392 0.741E-01 0.237E+00 DAV: 4 -0.212501367726E+02 -0.45857E-01 -0.13480E-01 688 0.452E-01 0.438E+00 DAV: 5 -0.212468565513E+02 0.32802E-02 -0.14268E-01 674 0.435E-01 0.397E+00 DAV: 6 -0.212363076983E+02 0.10549E-01 -0.78007E-02 688 0.401E-01 0.245E+00 DAV: 7 -0.212395862922E+02 -0.32786E-02 -0.74899E-02 672 0.332E-01 0.293E+00 DAV: 8 -0.212307667397E+02 0.88196E-02 -0.50733E-02 580 0.263E-01 0.135E+00 DAV: 9 -0.212290353604E+02 0.17314E-02 -0.17338E-02 672 0.197E-01 0.389E-01 DAV: 10 -0.212295253757E+02 -0.49002E-03 -0.46526E-03 680 0.115E-01 0.356E-01 DAV: 11 -0.212295231276E+02 0.22481E-05 -0.31879E-03 680 0.818E-02 0.277E-01 DAV: 12 -0.212293847813E+02 0.13835E-03 -0.23921E-03 688 0.677E-02 0.210E-01 DAV: 13 -0.212292829432E+02 0.10184E-03 -0.14159E-03 680 0.535E-02 0.162E-01 DAV: 14 -0.212292791349E+02 0.38083E-05 -0.94882E-04 656 0.418E-02 0.143E-01 DAV: 15 -0.212292949539E+02 -0.15819E-04 -0.61296E-04 608 0.348E-02 0.135E-01 DAV: 16 -0.212292770320E+02 0.17922E-04 -0.45075E-04 656 0.307E-02 0.919E-02 DAV: 17 -0.212292766028E+02 0.42924E-06 -0.17667E-04 626 0.239E-02 0.551E-02 DAV: 18 -0.212292789886E+02 -0.23859E-05 -0.11003E-04 544 0.179E-02 0.404E-02 DAV: 19 -0.212292783387E+02 0.64990E-06 -0.58995E-05 450 0.159E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 70 F= -.21229278E+02 E0= -.21038647E+02 d E =-.733126E-02 BRION: g(F)= 0.829E-02 g(S)= 0.000E+00 retain N= 12 mean eig=94.40 eig: 526.438147.976131.363131.363 48.387 48.387 31.952 14.185 14.185 20.919 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209787797736E+02 0.25050E+00 -0.56471E+01 376 0.309E+01 0.126E+00 DAV: 2 -0.217278933484E+02 -0.74911E+00 -0.29917E+00 531 0.410E+00 0.140E+01 DAV: 3 -0.212373934188E+02 0.49050E+00 -0.10485E+00 634 0.181E+00 0.102E+01 DAV: 4 -0.212497399519E+02 -0.12347E-01 -0.10809E+00 596 0.112E+00 0.113E+01 DAV: 5 -0.211153910892E+02 0.13435E+00 -0.61591E-01 680 0.881E-01 0.422E+00 DAV: 6 -0.212257306572E+02 -0.11034E+00 -0.55569E-01 619 0.821E-01 0.890E+00 DAV: 7 -0.211220042710E+02 0.10373E+00 -0.37919E-01 673 0.744E-01 0.351E+00 DAV: 8 -0.211543190702E+02 -0.32315E-01 -0.22811E-01 653 0.572E-01 0.684E+00 DAV: 9 -0.210949970499E+02 0.59322E-01 -0.16405E-01 609 0.420E-01 0.101E+00 DAV: 10 -0.211072396497E+02 -0.12243E-01 -0.44298E-02 681 0.283E-01 0.109E+00 DAV: 11 -0.211063326956E+02 0.90695E-03 -0.28250E-02 680 0.224E-01 0.825E-01 DAV: 12 -0.211057642776E+02 0.56842E-03 -0.16390E-02 681 0.173E-01 0.582E-01 DAV: 13 -0.211052504103E+02 0.51387E-03 -0.11588E-02 681 0.155E-01 0.437E-01 DAV: 14 -0.211050216770E+02 0.22873E-03 -0.64065E-03 688 0.112E-01 0.422E-01 DAV: 15 -0.211048980117E+02 0.12367E-03 -0.41711E-03 688 0.871E-02 0.369E-01 DAV: 16 -0.211050299945E+02 -0.13198E-03 -0.24298E-03 681 0.789E-02 0.328E-01 DAV: 17 -0.211049150133E+02 0.11498E-03 -0.17680E-03 688 0.693E-02 0.208E-01 DAV: 18 -0.211048536054E+02 0.61408E-04 -0.82159E-04 681 0.497E-02 0.131E-01 DAV: 19 -0.211048874787E+02 -0.33873E-04 -0.41181E-04 610 0.344E-02 0.111E-01 DAV: 20 -0.211048640102E+02 0.23469E-04 -0.17360E-04 577 0.267E-02 0.548E-02 DAV: 21 -0.211048620630E+02 0.19472E-05 -0.66240E-05 483 0.172E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 71 F= -.21104862E+02 E0= -.20911920E+02 d E =0.124416E+00 BRION: g(F)= 0.711E-02 g(S)= 0.000E+00 retain N= 11 mean eig=***** eig: 872.228100.809 84.266 84.266 47.175 39.751 23.510 15.137 15.137 8.763 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210989768405E+02 0.58872E-02 -0.33633E-01 376 0.240E+00 0.102E-01 DAV: 2 -0.211050994284E+02 -0.61226E-02 -0.21845E-02 624 0.292E-01 0.188E+00 DAV: 3 -0.210997655971E+02 0.53338E-02 -0.20741E-02 461 0.173E-01 0.104E+00 DAV: 4 -0.211009397033E+02 -0.11741E-02 -0.10955E-02 672 0.138E-01 0.107E+00 DAV: 5 -0.210992312420E+02 0.17085E-02 -0.51189E-03 651 0.112E-01 0.359E-01 DAV: 6 -0.211001449629E+02 -0.91372E-03 -0.31147E-03 656 0.766E-02 0.713E-01 DAV: 7 -0.210996128363E+02 0.53213E-03 -0.27059E-03 674 0.702E-02 0.311E-01 DAV: 8 -0.211003479454E+02 -0.73511E-03 -0.30100E-03 681 0.687E-02 0.919E-01 DAV: 9 -0.210991657214E+02 0.11822E-02 -0.22533E-03 539 0.690E-02 0.979E-02 DAV: 10 -0.210995375362E+02 -0.37181E-03 -0.38807E-04 656 0.430E-02 0.686E-02 DAV: 11 -0.210995589740E+02 -0.21438E-04 -0.27171E-04 619 0.252E-02 0.777E-02 DAV: 12 -0.210995469021E+02 0.12072E-04 -0.17102E-04 408 0.201E-02 0.674E-02 DAV: 13 -0.210995307708E+02 0.16131E-04 -0.72270E-05 324 0.169E-02 0.422E-02 DAV: 14 -0.210995274988E+02 0.32720E-05 -0.25450E-05 275 0.124E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 72 F= -.21099527E+02 E0= -.20906538E+02 d E =0.533456E-02 BRION: g(F)= 0.712E-02 g(S)= 0.000E+00 retain N= 12 mean eig=***** eig: 872.653117.655117.655 67.264 67.264 56.370 24.309 18.860 18.860 7.103 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210990617189E+02 0.46905E-03 -0.48335E-01 376 0.292E+00 0.130E-01 DAV: 2 -0.211115475129E+02 -0.12486E-01 -0.43611E-02 632 0.367E-01 0.293E+00 DAV: 3 -0.210983078782E+02 0.13240E-01 -0.41102E-02 461 0.223E-01 0.850E-01 DAV: 4 -0.211016256216E+02 -0.33177E-02 -0.11241E-02 626 0.152E-01 0.126E+00 DAV: 5 -0.210999840915E+02 0.16415E-02 -0.78166E-03 601 0.123E-01 0.544E-01 DAV: 6 -0.211003073229E+02 -0.32323E-03 -0.35771E-03 688 0.875E-02 0.406E-01 DAV: 7 -0.211010359926E+02 -0.72867E-03 -0.37229E-03 588 0.796E-02 0.903E-01 DAV: 8 -0.211003221125E+02 0.71388E-03 -0.41461E-03 658 0.878E-02 0.686E-01 DAV: 9 -0.210998919222E+02 0.43019E-03 -0.18389E-03 617 0.712E-02 0.213E-01 DAV: 10 -0.211000098276E+02 -0.11791E-03 -0.64628E-04 656 0.478E-02 0.809E-02 DAV: 11 -0.211000322951E+02 -0.22467E-04 -0.36787E-04 641 0.302E-02 0.890E-02 DAV: 12 -0.211000156535E+02 0.16642E-04 -0.19873E-04 552 0.231E-02 0.695E-02 DAV: 13 -0.210999950911E+02 0.20562E-04 -0.10523E-04 434 0.196E-02 0.403E-02 DAV: 14 -0.210999933569E+02 0.17341E-05 -0.35280E-05 258 0.135E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 73 F= -.21099993E+02 E0= -.20906962E+02 d E =-.465858E-03 BRION: g(F)= 0.706E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 889.803408.118 82.739 82.739 60.181 60.181 21.771 21.771 7.293 12.236 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210942574848E+02 0.57376E-02 -0.16998E-01 376 0.170E+00 0.770E-02 DAV: 2 -0.210983981981E+02 -0.41407E-02 -0.13879E-02 601 0.195E-01 0.126E+00 DAV: 3 -0.210962209678E+02 0.21772E-02 -0.17286E-02 519 0.148E-01 0.133E+00 DAV: 4 -0.210940099930E+02 0.22110E-02 -0.65258E-03 578 0.124E-01 0.335E-01 DAV: 5 -0.210946477492E+02 -0.63776E-03 -0.12768E-03 529 0.727E-02 0.424E-01 DAV: 6 -0.210948612096E+02 -0.21346E-03 -0.19237E-03 681 0.594E-02 0.574E-01 DAV: 7 -0.210944941591E+02 0.36705E-03 -0.14456E-03 603 0.538E-02 0.203E-01 DAV: 8 -0.210948550778E+02 -0.36092E-03 -0.14898E-03 633 0.465E-02 0.571E-01 DAV: 9 -0.210943898226E+02 0.46526E-03 -0.11198E-03 446 0.438E-02 0.601E-02 DAV: 10 -0.210945118227E+02 -0.12200E-03 -0.14299E-04 480 0.283E-02 0.479E-02 DAV: 11 -0.210945084460E+02 0.33767E-05 -0.83237E-05 387 0.158E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 74 F= -.21094508E+02 E0= -.20901277E+02 d E =0.548491E-02 BRION: g(F)= 0.704E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 437.627437.627105.902105.902 59.862 59.862 35.386 22.068 22.068 15.604 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210537760513E+02 0.40736E-01 -0.49637E+00 376 0.931E+00 0.321E-01 DAV: 2 -0.211130289871E+02 -0.59253E-01 -0.22347E-01 505 0.117E+00 0.535E+00 DAV: 3 -0.210694229466E+02 0.43606E-01 -0.16457E-01 557 0.476E-01 0.296E+00 DAV: 4 -0.210751776111E+02 -0.57547E-02 -0.86831E-02 562 0.350E-01 0.312E+00 DAV: 5 -0.210632626116E+02 0.11915E-01 -0.50129E-02 664 0.258E-01 0.113E+00 DAV: 6 -0.210742349961E+02 -0.10972E-01 -0.44879E-02 633 0.246E-01 0.299E+00 DAV: 7 -0.210629476542E+02 0.11287E-01 -0.36863E-02 688 0.242E-01 0.778E-01 DAV: 8 -0.210642487734E+02 -0.13011E-02 -0.93019E-03 652 0.173E-01 0.768E-01 DAV: 9 -0.210642092576E+02 0.39516E-04 -0.52628E-03 600 0.112E-01 0.758E-01 DAV: 10 -0.210638403013E+02 0.36896E-03 -0.44734E-03 674 0.856E-02 0.239E-01 DAV: 11 -0.210640160311E+02 -0.17573E-03 -0.24458E-03 680 0.645E-02 0.232E-01 DAV: 12 -0.210638712671E+02 0.14476E-03 -0.16260E-03 688 0.549E-02 0.160E-01 DAV: 13 -0.210638657993E+02 0.54678E-05 -0.94818E-04 681 0.459E-02 0.141E-01 DAV: 14 -0.210638363942E+02 0.29405E-04 -0.61908E-04 681 0.331E-02 0.100E-01 DAV: 15 -0.210638208638E+02 0.15530E-04 -0.33841E-04 649 0.268E-02 0.737E-02 DAV: 16 -0.210638289321E+02 -0.80683E-05 -0.19704E-04 656 0.233E-02 0.652E-02 DAV: 17 -0.210638294810E+02 -0.54885E-06 -0.11164E-04 570 0.198E-02 0.471E-02 DAV: 18 -0.210638178382E+02 0.11643E-04 -0.35935E-05 307 0.144E-02 0.274E-02 DAV: 19 -0.210638150442E+02 0.27940E-05 -0.13117E-05 244 0.934E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 75 F= -.21063815E+02 E0= -.20870210E+02 d E =0.306934E-01 BRION: g(F)= 0.680E-02 g(S)= 0.000E+00 retain N= 14 mean eig=***** eig: 588.975588.975439.096101.625 72.113 72.113 57.047 29.723 23.341 23.341 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210687971967E+02 -0.49794E-02 -0.30882E+01 376 0.229E+01 0.883E-01 DAV: 2 -0.216072503831E+02 -0.53845E+00 -0.17860E+00 476 0.290E+00 0.170E+01 DAV: 3 -0.211753328406E+02 0.43192E+00 -0.12761E+00 644 0.111E+00 0.667E+00 DAV: 4 -0.211897801137E+02 -0.14447E-01 -0.38911E-01 628 0.785E-01 0.678E+00 DAV: 5 -0.211577759290E+02 0.32004E-01 -0.32177E-01 672 0.641E-01 0.470E+00 DAV: 6 -0.212440491388E+02 -0.86273E-01 -0.48033E-01 688 0.638E-01 0.942E+00 DAV: 7 -0.211299858402E+02 0.11406E+00 -0.32062E-01 658 0.605E-01 0.167E+00 DAV: 8 -0.211573878741E+02 -0.27402E-01 -0.12458E-01 635 0.471E-01 0.459E+00 DAV: 9 -0.211306162936E+02 0.26772E-01 -0.85349E-02 585 0.343E-01 0.738E-01 DAV: 10 -0.211378713462E+02 -0.72551E-02 -0.20649E-02 650 0.221E-01 0.707E-01 DAV: 11 -0.211378478756E+02 0.23471E-04 -0.14719E-02 688 0.166E-01 0.645E-01 DAV: 12 -0.211365669045E+02 0.12810E-02 -0.88916E-03 657 0.134E-01 0.423E-01 DAV: 13 -0.211364033870E+02 0.16352E-03 -0.44896E-03 688 0.909E-02 0.288E-01 DAV: 14 -0.211366034998E+02 -0.20011E-03 -0.36787E-03 688 0.791E-02 0.291E-01 DAV: 15 -0.211366075596E+02 -0.40597E-05 -0.34119E-03 681 0.724E-02 0.277E-01 DAV: 16 -0.211363450843E+02 0.26248E-03 -0.16194E-03 664 0.649E-02 0.163E-01 DAV: 17 -0.211364283879E+02 -0.83304E-04 -0.99395E-04 688 0.432E-02 0.143E-01 DAV: 18 -0.211363600960E+02 0.68292E-04 -0.48624E-04 680 0.377E-02 0.800E-02 DAV: 19 -0.211363872923E+02 -0.27196E-04 -0.26061E-04 649 0.276E-02 0.727E-02 DAV: 20 -0.211363632520E+02 0.24040E-04 -0.94277E-05 480 0.210E-02 0.311E-02 DAV: 21 -0.211363701733E+02 -0.69213E-05 -0.50110E-05 355 0.122E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 76 F= -.21136370E+02 E0= -.20943629E+02 d E =-.725551E-01 BRION: g(F)= 0.708E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 762.463762.463487.465124.497 90.240 90.240 45.853 45.853 28.879 22.109 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211328174048E+02 0.35458E-02 -0.66770E-02 376 0.105E+00 0.466E-02 DAV: 2 -0.211342547752E+02 -0.14374E-02 -0.42526E-03 617 0.117E-01 0.924E-01 DAV: 3 -0.211329370679E+02 0.13177E-02 -0.52350E-03 548 0.917E-02 0.539E-01 DAV: 4 -0.211328259828E+02 0.11109E-03 -0.15385E-03 555 0.655E-02 0.213E-01 DAV: 5 -0.211329590364E+02 -0.13305E-03 -0.57078E-04 517 0.406E-02 0.246E-01 DAV: 6 -0.211329417820E+02 0.17254E-04 -0.47510E-04 672 0.315E-02 0.173E-01 DAV: 7 -0.211329469302E+02 -0.51482E-05 -0.31828E-04 444 0.264E-02 0.181E-01 DAV: 8 -0.211329790762E+02 -0.32146E-04 -0.32291E-04 286 0.255E-02 0.278E-01 DAV: 9 -0.211328924874E+02 0.86589E-04 -0.22561E-04 224 0.225E-02 0.700E-02 DAV: 10 -0.211329017935E+02 -0.93061E-05 -0.61594E-05 209 0.142E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 77 F= -.21132902E+02 E0= -.20940025E+02 d E =0.346838E-02 BRION: g(F)= 0.706E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 939.634939.634311.023112.549112.549 59.516 59.516 39.997 12.450 12.450 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.211484629705E+02 -0.15570E-01 -0.26326E+00 376 0.675E+00 0.220E-01 DAV: 2 -0.211825754501E+02 -0.34112E-01 -0.12150E-01 438 0.727E-01 0.480E+00 DAV: 3 -0.211506231455E+02 0.31952E-01 -0.10972E-01 633 0.350E-01 0.153E+00 DAV: 4 -0.211557609538E+02 -0.51378E-02 -0.25122E-02 601 0.224E-01 0.169E+00 DAV: 5 -0.211526818065E+02 0.30791E-02 -0.21226E-02 680 0.179E-01 0.980E-01 DAV: 6 -0.211556371815E+02 -0.29554E-02 -0.19149E-02 672 0.152E-01 0.165E+00 DAV: 7 -0.211519077691E+02 0.37294E-02 -0.14030E-02 656 0.156E-01 0.539E-01 DAV: 8 -0.211521507529E+02 -0.24298E-03 -0.40694E-03 612 0.117E-01 0.296E-01 DAV: 9 -0.211530828876E+02 -0.93213E-03 -0.38201E-03 672 0.758E-02 0.996E-01 DAV: 10 -0.211517417551E+02 0.13411E-02 -0.29026E-03 666 0.737E-02 0.113E-01 DAV: 11 -0.211521652288E+02 -0.42347E-03 -0.72462E-04 681 0.480E-02 0.115E-01 DAV: 12 -0.211522119452E+02 -0.46716E-04 -0.76411E-04 640 0.344E-02 0.140E-01 DAV: 13 -0.211521267572E+02 0.85188E-04 -0.43770E-04 612 0.324E-02 0.732E-02 DAV: 14 -0.211521299727E+02 -0.32155E-05 -0.21797E-04 624 0.213E-02 0.569E-02 DAV: 15 -0.211521428406E+02 -0.12868E-04 -0.13116E-04 521 0.186E-02 0.544E-02 DAV: 16 -0.211521312858E+02 0.11555E-04 -0.57760E-05 304 0.158E-02 0.319E-02 DAV: 17 -0.211521324921E+02 -0.12063E-05 -0.43104E-05 306 0.112E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 78 F= -.21152132E+02 E0= -.20959845E+02 d E =-.192307E-01 BRION: g(F)= 0.712E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 838.809838.809228.197228.197121.079121.079 54.029 54.029 36.257 22.781 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210962248534E+02 0.55906E-01 -0.97080E+00 376 0.131E+01 0.420E-01 DAV: 2 -0.211853056170E+02 -0.89081E-01 -0.36775E-01 452 0.159E+00 0.707E+00 DAV: 3 -0.211164668564E+02 0.68839E-01 -0.21898E-01 656 0.578E-01 0.310E+00 DAV: 4 -0.211297473227E+02 -0.13280E-01 -0.92715E-02 596 0.367E-01 0.340E+00 DAV: 5 -0.211208358761E+02 0.89114E-02 -0.94753E-02 674 0.316E-01 0.260E+00 DAV: 6 -0.211299901068E+02 -0.91542E-02 -0.90573E-02 688 0.295E-01 0.341E+00 DAV: 7 -0.211145139897E+02 0.15476E-01 -0.61533E-02 658 0.284E-01 0.831E-01 DAV: 8 -0.211153934110E+02 -0.87942E-03 -0.13003E-02 666 0.186E-01 0.803E-01 DAV: 9 -0.211160389370E+02 -0.64553E-03 -0.96526E-03 632 0.132E-01 0.112E+00 DAV: 10 -0.211145724665E+02 0.14665E-02 -0.67990E-03 688 0.118E-01 0.257E-01 DAV: 11 -0.211151850176E+02 -0.61255E-03 -0.29922E-03 645 0.826E-02 0.317E-01 DAV: 12 -0.211150604935E+02 0.12452E-03 -0.22797E-03 688 0.646E-02 0.229E-01 DAV: 13 -0.211148748715E+02 0.18562E-03 -0.14404E-03 674 0.552E-02 0.115E-01 DAV: 14 -0.211149542135E+02 -0.79342E-04 -0.78995E-04 656 0.405E-02 0.126E-01 DAV: 15 -0.211149260608E+02 0.28153E-04 -0.69591E-04 681 0.351E-02 0.866E-02 DAV: 16 -0.211149113704E+02 0.14690E-04 -0.36857E-04 656 0.299E-02 0.664E-02 DAV: 17 -0.211149187435E+02 -0.73731E-05 -0.18898E-04 621 0.258E-02 0.560E-02 DAV: 18 -0.211149074355E+02 0.11308E-04 -0.81156E-05 528 0.176E-02 0.266E-02 DAV: 19 -0.211149077994E+02 -0.36390E-06 -0.21957E-05 269 0.113E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 79 F= -.21114908E+02 E0= -.20921798E+02 d E =0.372247E-01 BRION: g(F)= 0.685E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 841.484841.484272.289180.344 88.560 65.863 65.863 47.930 47.930 25.281 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210871495335E+02 0.27758E-01 -0.25416E+00 376 0.660E+00 0.266E-01 DAV: 2 -0.211521781499E+02 -0.65029E-01 -0.17254E-01 608 0.820E-01 0.561E+00 DAV: 3 -0.210859509731E+02 0.66227E-01 -0.10320E-01 480 0.494E-01 0.127E+00 DAV: 4 -0.210979093604E+02 -0.11958E-01 -0.41824E-02 552 0.273E-01 0.238E+00 DAV: 5 -0.210911449083E+02 0.67645E-02 -0.28596E-02 672 0.208E-01 0.744E-01 DAV: 6 -0.210961053014E+02 -0.49604E-02 -0.24031E-02 688 0.174E-01 0.189E+00 DAV: 7 -0.210919502075E+02 0.41551E-02 -0.23090E-02 527 0.170E-01 0.970E-01 DAV: 8 -0.210918218416E+02 0.12837E-03 -0.71631E-03 672 0.132E-01 0.690E-01 DAV: 9 -0.210916864578E+02 0.13538E-03 -0.26838E-03 580 0.830E-02 0.457E-01 DAV: 10 -0.210916860984E+02 0.35933E-06 -0.13981E-03 688 0.584E-02 0.153E-01 DAV: 11 -0.210917685104E+02 -0.82412E-04 -0.10797E-03 649 0.458E-02 0.166E-01 DAV: 12 -0.210917048952E+02 0.63615E-04 -0.87698E-04 656 0.369E-02 0.121E-01 DAV: 13 -0.210916676294E+02 0.37266E-04 -0.43531E-04 634 0.324E-02 0.882E-02 DAV: 14 -0.210916837063E+02 -0.16077E-04 -0.26089E-04 608 0.228E-02 0.839E-02 DAV: 15 -0.210916704741E+02 0.13232E-04 -0.12738E-04 370 0.213E-02 0.469E-02 DAV: 16 -0.210916659651E+02 0.45091E-05 -0.60517E-05 344 0.158E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 80 F= -.21091666E+02 E0= -.20898332E+02 d E =0.232418E-01 BRION: g(F)= 0.663E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 588.232588.232577.218158.056131.332 63.455 63.455 53.220 45.297 27.302 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210862416733E+02 0.54288E-02 -0.12822E+00 376 0.485E+00 0.198E-01 DAV: 2 -0.211152420019E+02 -0.29000E-01 -0.88993E-02 415 0.660E-01 0.425E+00 DAV: 3 -0.210868709411E+02 0.28371E-01 -0.76005E-02 450 0.319E-01 0.158E+00 DAV: 4 -0.210918678415E+02 -0.49969E-02 -0.23859E-02 653 0.213E-01 0.152E+00 DAV: 5 -0.210892859797E+02 0.25819E-02 -0.13188E-02 674 0.164E-01 0.629E-01 DAV: 6 -0.210930692684E+02 -0.37833E-02 -0.15586E-02 610 0.146E-01 0.185E+00 DAV: 7 -0.210882920476E+02 0.47772E-02 -0.13094E-02 658 0.153E-01 0.423E-01 DAV: 8 -0.210899910894E+02 -0.16990E-02 -0.47733E-03 626 0.107E-01 0.934E-01 DAV: 9 -0.210889704990E+02 0.10206E-02 -0.32384E-03 641 0.850E-02 0.349E-01 DAV: 10 -0.210891031196E+02 -0.13262E-03 -0.13642E-03 674 0.571E-02 0.114E-01 DAV: 11 -0.210891816534E+02 -0.78534E-04 -0.62413E-04 656 0.392E-02 0.126E-01 DAV: 12 -0.210891444509E+02 0.37202E-04 -0.53479E-04 640 0.312E-02 0.976E-02 DAV: 13 -0.210891109410E+02 0.33510E-04 -0.29215E-04 640 0.261E-02 0.679E-02 DAV: 14 -0.210891071310E+02 0.38100E-05 -0.14259E-04 568 0.197E-02 0.492E-02 DAV: 15 -0.210891146914E+02 -0.75604E-05 -0.74642E-05 296 0.159E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 81 F= -.21089115E+02 E0= -.20896021E+02 d E =0.255127E-02 BRION: g(F)= 0.661E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 764.873764.873677.983188.711127.334 55.632 42.466 42.466 25.504 25.504 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210830448211E+02 0.60623E-02 -0.17767E+00 376 0.571E+00 0.243E-01 DAV: 2 -0.211457104822E+02 -0.62666E-01 -0.20220E-01 424 0.759E-01 0.697E+00 DAV: 3 -0.210785541598E+02 0.67156E-01 -0.19511E-01 434 0.388E-01 0.121E+00 DAV: 4 -0.210904193764E+02 -0.11865E-01 -0.25949E-02 506 0.239E-01 0.205E+00 DAV: 5 -0.210875046162E+02 0.29148E-02 -0.23016E-02 608 0.174E-01 0.135E+00 DAV: 6 -0.210894783781E+02 -0.19738E-02 -0.15938E-02 688 0.150E-01 0.133E+00 DAV: 7 -0.210873848125E+02 0.20936E-02 -0.11898E-02 619 0.159E-01 0.834E-01 DAV: 8 -0.210868481182E+02 0.53669E-03 -0.63981E-03 672 0.126E-01 0.660E-01 DAV: 9 -0.210865448400E+02 0.30328E-03 -0.34483E-03 547 0.872E-02 0.434E-01 DAV: 10 -0.210864750532E+02 0.69787E-04 -0.14074E-03 680 0.643E-02 0.122E-01 DAV: 11 -0.210866524349E+02 -0.17738E-03 -0.93364E-04 642 0.439E-02 0.199E-01 DAV: 12 -0.210864783049E+02 0.17413E-03 -0.75911E-04 617 0.374E-02 0.875E-02 DAV: 13 -0.210864925160E+02 -0.14211E-04 -0.28671E-04 618 0.260E-02 0.715E-02 DAV: 14 -0.210864972087E+02 -0.46928E-05 -0.16619E-04 488 0.205E-02 0.605E-02 DAV: 15 -0.210864878391E+02 0.93696E-05 -0.82691E-05 329 0.183E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 82 F= -.21086488E+02 E0= -.20892970E+02 d E =0.262685E-02 BRION: g(F)= 0.676E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 830.650830.650529.327182.761122.849 72.695 72.695 41.392 30.506 30.506 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210571070343E+02 0.29390E-01 -0.64199E+00 376 0.105E+01 0.335E-01 DAV: 2 -0.211157491780E+02 -0.58642E-01 -0.21357E-01 456 0.117E+00 0.553E+00 DAV: 3 -0.210734209338E+02 0.42328E-01 -0.15354E-01 624 0.478E-01 0.321E+00 DAV: 4 -0.210789797900E+02 -0.55589E-02 -0.84083E-02 672 0.363E-01 0.314E+00 DAV: 5 -0.210676679572E+02 0.11312E-01 -0.48550E-02 680 0.289E-01 0.148E+00 DAV: 6 -0.210770980522E+02 -0.94301E-02 -0.56120E-02 688 0.243E-01 0.289E+00 DAV: 7 -0.210667817865E+02 0.10316E-01 -0.47508E-02 688 0.232E-01 0.941E-01 DAV: 8 -0.210764383279E+02 -0.96565E-02 -0.36495E-02 605 0.201E-01 0.282E+00 DAV: 9 -0.210650631535E+02 0.11375E-01 -0.28879E-02 688 0.197E-01 0.269E-01 DAV: 10 -0.210671239599E+02 -0.20608E-02 -0.41745E-03 688 0.126E-01 0.247E-01 DAV: 11 -0.210673638108E+02 -0.23985E-03 -0.24935E-03 651 0.803E-02 0.278E-01 DAV: 12 -0.210671696714E+02 0.19414E-03 -0.14488E-03 664 0.582E-02 0.149E-01 DAV: 13 -0.210671136250E+02 0.56046E-04 -0.77834E-04 673 0.447E-02 0.988E-02 DAV: 14 -0.210671426899E+02 -0.29065E-04 -0.45935E-04 656 0.291E-02 0.106E-01 DAV: 15 -0.210671505246E+02 -0.78347E-05 -0.39424E-04 656 0.270E-02 0.914E-02 DAV: 16 -0.210671323416E+02 0.18183E-04 -0.18432E-04 473 0.244E-02 0.503E-02 DAV: 17 -0.210671424935E+02 -0.10152E-04 -0.12432E-04 568 0.181E-02 0.459E-02 DAV: 18 -0.210671415289E+02 0.96462E-06 -0.43538E-05 261 0.150E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 83 F= -.21067142E+02 E0= -.20872719E+02 d E =0.193463E-01 BRION: g(F)= 0.671E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 608.592608.592552.089167.464101.503 77.054 77.054 50.971 27.361 27.361 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210501787356E+02 0.16964E-01 -0.23773E+00 376 0.634E+00 0.263E-01 DAV: 2 -0.211515072212E+02 -0.10133E+00 -0.28271E-01 594 0.797E-01 0.807E+00 DAV: 3 -0.210457356470E+02 0.10577E+00 -0.20773E-01 602 0.535E-01 0.138E+00 DAV: 4 -0.210592548235E+02 -0.13519E-01 -0.36700E-02 573 0.295E-01 0.204E+00 DAV: 5 -0.210554910615E+02 0.37638E-02 -0.30472E-02 688 0.226E-01 0.136E+00 DAV: 6 -0.210580620481E+02 -0.25710E-02 -0.26907E-02 651 0.181E-01 0.173E+00 DAV: 7 -0.210548444221E+02 0.32176E-02 -0.18166E-02 617 0.175E-01 0.727E-01 DAV: 8 -0.210579792294E+02 -0.31348E-02 -0.12782E-02 628 0.148E-01 0.190E+00 DAV: 9 -0.210533474108E+02 0.46318E-02 -0.92700E-03 656 0.127E-01 0.200E-01 DAV: 10 -0.210545621495E+02 -0.12147E-02 -0.20427E-03 681 0.830E-02 0.161E-01 DAV: 11 -0.210545916633E+02 -0.29514E-04 -0.11182E-03 680 0.541E-02 0.156E-01 DAV: 12 -0.210545136453E+02 0.78018E-04 -0.67334E-04 656 0.399E-02 0.105E-01 DAV: 13 -0.210545316127E+02 -0.17967E-04 -0.43498E-04 656 0.298E-02 0.114E-01 DAV: 14 -0.210544998051E+02 0.31808E-04 -0.24071E-04 610 0.248E-02 0.591E-02 DAV: 15 -0.210545008293E+02 -0.10242E-05 -0.13225E-04 560 0.194E-02 0.467E-02 DAV: 16 -0.210545013037E+02 -0.47442E-06 -0.84772E-05 361 0.142E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 84 F= -.21054501E+02 E0= -.20860321E+02 d E =0.126402E-01 BRION: g(F)= 0.658E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 871.036871.036217.357120.464 81.606 81.606 68.717 35.168 28.445 28.445 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210410232018E+02 0.13478E-01 -0.56032E+00 376 0.986E+00 0.469E-01 DAV: 2 -0.213447162752E+02 -0.30369E+00 -0.79516E-01 532 0.131E+00 0.136E+01 DAV: 3 -0.210325140627E+02 0.31220E+00 -0.57978E-01 462 0.853E-01 0.315E+00 DAV: 4 -0.210617363478E+02 -0.29222E-01 -0.11528E-01 674 0.449E-01 0.347E+00 DAV: 5 -0.210643031986E+02 -0.25669E-02 -0.99004E-02 648 0.375E-01 0.358E+00 DAV: 6 -0.210521249054E+02 0.12178E-01 -0.71694E-02 674 0.331E-01 0.142E+00 DAV: 7 -0.210550265094E+02 -0.29016E-02 -0.34742E-02 648 0.257E-01 0.164E+00 DAV: 8 -0.210563896398E+02 -0.13631E-02 -0.35374E-02 595 0.212E-01 0.232E+00 DAV: 9 -0.210493667286E+02 0.70229E-02 -0.19643E-02 688 0.173E-01 0.289E-01 DAV: 10 -0.210509265224E+02 -0.15598E-02 -0.40068E-03 688 0.112E-01 0.248E-01 DAV: 11 -0.210509469589E+02 -0.20437E-04 -0.22319E-03 673 0.739E-02 0.209E-01 DAV: 12 -0.210508876997E+02 0.59259E-04 -0.12987E-03 688 0.528E-02 0.170E-01 DAV: 13 -0.210507993801E+02 0.88320E-04 -0.80176E-04 628 0.430E-02 0.107E-01 DAV: 14 -0.210508040924E+02 -0.47123E-05 -0.35543E-04 608 0.302E-02 0.863E-02 DAV: 15 -0.210508000562E+02 0.40362E-05 -0.20168E-04 626 0.250E-02 0.677E-02 DAV: 16 -0.210508001629E+02 -0.10667E-06 -0.13203E-04 536 0.197E-02 0.560E-02 DAV: 17 -0.210508139190E+02 -0.13756E-04 -0.19121E-04 563 0.167E-02 0.569E-02 DAV: 18 -0.210507932512E+02 0.20668E-04 -0.72689E-05 346 0.149E-02 0.305E-02 DAV: 19 -0.210507915338E+02 0.17174E-05 -0.24766E-05 271 0.936E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 85 F= -.21050792E+02 E0= -.20856978E+02 d E =0.370977E-02 BRION: g(F)= 0.666E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 768.463490.082490.082139.869 87.537 87.537 73.924 37.875 8.740 8.740 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.210278106885E+02 0.22983E-01 -0.86294E+00 376 0.124E+01 0.501E-01 DAV: 2 -0.214325614937E+02 -0.40475E+00 -0.11690E+00 512 0.156E+00 0.164E+01 DAV: 3 -0.210042634593E+02 0.42830E+00 -0.67783E-01 432 0.883E-01 0.131E+00 DAV: 4 -0.210721119928E+02 -0.67849E-01 -0.11460E-01 566 0.468E-01 0.542E+00 DAV: 5 -0.210408749516E+02 0.31237E-01 -0.10455E-01 656 0.373E-01 0.203E+00 DAV: 6 -0.210635564508E+02 -0.22681E-01 -0.84850E-02 642 0.362E-01 0.383E+00 DAV: 7 -0.210415024143E+02 0.22054E-01 -0.58915E-02 588 0.342E-01 0.170E+00 DAV: 8 -0.210469421051E+02 -0.54397E-02 -0.41876E-02 644 0.248E-01 0.228E+00 DAV: 9 -0.210399251303E+02 0.70170E-02 -0.18849E-02 594 0.199E-01 0.419E-01 DAV: 10 -0.210416101944E+02 -0.16851E-02 -0.57517E-03 688 0.133E-01 0.322E-01 DAV: 11 -0.210416574216E+02 -0.47227E-04 -0.31128E-03 614 0.943E-02 0.273E-01 DAV: 12 -0.210415378636E+02 0.11956E-03 -0.22957E-03 656 0.662E-02 0.193E-01 DAV: 13 -0.210414734201E+02 0.64443E-04 -0.14907E-03 688 0.529E-02 0.136E-01 DAV: 14 -0.210414896044E+02 -0.16184E-04 -0.70679E-04 688 0.390E-02 0.140E-01 DAV: 15 -0.210414256348E+02 0.63970E-04 -0.39660E-04 633 0.312E-02 0.799E-02 DAV: 16 -0.210414565523E+02 -0.30917E-04 -0.23680E-04 601 0.217E-02 0.900E-02 DAV: 17 -0.210414532730E+02 0.32793E-05 -0.19188E-04 544 0.212E-02 0.657E-02 DAV: 18 -0.210414370400E+02 0.16233E-04 -0.95238E-05 442 0.177E-02 0.383E-02 DAV: 19 -0.210414360127E+02 0.10274E-05 -0.24720E-05 282 0.115E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 86 F= -.21041436E+02 E0= -.20846677E+02 d E =0.935552E-02 BRION: g(F)= 0.652E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 769.740540.420261.302134.135 78.035 78.035 65.881 8.685 8.685 24.296 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209579123005E+02 0.83525E-01 -0.14740E+01 376 0.157E+01 0.519E-01 DAV: 2 -0.210390547414E+02 -0.81142E-01 -0.43644E-01 468 0.183E+00 0.480E+00 DAV: 3 -0.210131583137E+02 0.25896E-01 -0.19191E-01 688 0.623E-01 0.461E+00 DAV: 4 -0.210045952082E+02 0.85631E-02 -0.15610E-01 557 0.485E-01 0.488E+00 DAV: 5 -0.209874385217E+02 0.17157E-01 -0.11627E-01 688 0.385E-01 0.220E+00 DAV: 6 -0.210077075989E+02 -0.20269E-01 -0.91655E-02 688 0.335E-01 0.435E+00 DAV: 7 -0.209863994087E+02 0.21308E-01 -0.87131E-02 601 0.344E-01 0.165E+00 DAV: 8 -0.209890216445E+02 -0.26222E-02 -0.40253E-02 667 0.253E-01 0.193E+00 DAV: 9 -0.209852262859E+02 0.37954E-02 -0.22180E-02 593 0.181E-01 0.902E-01 DAV: 10 -0.209858728450E+02 -0.64656E-03 -0.11103E-02 688 0.132E-01 0.424E-01 DAV: 11 -0.209860094739E+02 -0.13663E-03 -0.68260E-03 664 0.108E-01 0.388E-01 DAV: 12 -0.209858250122E+02 0.18446E-03 -0.47423E-03 688 0.914E-02 0.310E-01 DAV: 13 -0.209854470122E+02 0.37800E-03 -0.27499E-03 666 0.793E-02 0.177E-01 DAV: 14 -0.209855937191E+02 -0.14671E-03 -0.16376E-03 688 0.571E-02 0.187E-01 DAV: 15 -0.209855017714E+02 0.91948E-04 -0.13472E-03 688 0.480E-02 0.139E-01 DAV: 16 -0.209854895503E+02 0.12221E-04 -0.65115E-04 656 0.397E-02 0.115E-01 DAV: 17 -0.209855065007E+02 -0.16950E-04 -0.39878E-04 656 0.326E-02 0.103E-01 DAV: 18 -0.209854552103E+02 0.51290E-04 -0.19653E-04 641 0.245E-02 0.404E-02 DAV: 19 -0.209854662117E+02 -0.11001E-04 -0.97117E-05 560 0.161E-02 0.341E-02 DAV: 20 -0.209854660254E+02 0.18632E-06 -0.29231E-05 314 0.128E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 87 F= -.20985466E+02 E0= -.20789648E+02 d E =0.559700E-01 BRION: g(F)= 0.595E-02 g(S)= 0.000E+00 retain N= 14 mean eig=***** eig: 857.304857.304349.491 80.749 80.749 46.342 46.342 6.912 32.706 32.706 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209613119825E+02 0.24154E-01 -0.11611E+01 376 0.144E+01 0.633E-01 DAV: 2 -0.214827360100E+02 -0.52142E+00 -0.13074E+00 546 0.207E+00 0.208E+01 DAV: 3 -0.209857295380E+02 0.49701E+00 -0.84894E-01 437 0.102E+00 0.514E+00 DAV: 4 -0.210167934858E+02 -0.31064E-01 -0.28881E-01 642 0.655E-01 0.493E+00 DAV: 5 -0.209935205486E+02 0.23273E-01 -0.16524E-01 680 0.508E-01 0.270E+00 DAV: 6 -0.210390302750E+02 -0.45510E-01 -0.22979E-01 649 0.442E-01 0.633E+00 DAV: 7 -0.209861581085E+02 0.52872E-01 -0.22682E-01 688 0.450E-01 0.146E+00 DAV: 8 -0.210146969084E+02 -0.28539E-01 -0.13008E-01 533 0.392E-01 0.501E+00 DAV: 9 -0.209803515414E+02 0.34345E-01 -0.96292E-02 688 0.323E-01 0.557E-01 DAV: 10 -0.209872904682E+02 -0.69389E-02 -0.13296E-02 688 0.222E-01 0.457E-01 DAV: 11 -0.209875122787E+02 -0.22181E-03 -0.78318E-03 650 0.140E-01 0.427E-01 DAV: 12 -0.209869323267E+02 0.57995E-03 -0.40774E-03 688 0.934E-02 0.288E-01 DAV: 13 -0.209867920320E+02 0.14029E-03 -0.19574E-03 688 0.688E-02 0.202E-01 DAV: 14 -0.209869219141E+02 -0.12988E-03 -0.15308E-03 688 0.493E-02 0.225E-01 DAV: 15 -0.209868652266E+02 0.56688E-04 -0.11810E-03 660 0.459E-02 0.163E-01 DAV: 16 -0.209867746799E+02 0.90547E-04 -0.54468E-04 688 0.361E-02 0.665E-02 DAV: 17 -0.209868362277E+02 -0.61548E-04 -0.30424E-04 649 0.256E-02 0.845E-02 DAV: 18 -0.209868066023E+02 0.29625E-04 -0.15212E-04 570 0.245E-02 0.491E-02 DAV: 19 -0.209868091649E+02 -0.25626E-05 -0.69853E-05 497 0.161E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 88 F= -.20986809E+02 E0= -.20790551E+02 d E =-.134314E-02 BRION: g(F)= 0.632E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 884.178884.178445.809198.739 60.825 60.825 48.296 48.296 7.367 29.143 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209947293092E+02 -0.79227E-02 -0.54036E-01 376 0.303E+00 0.111E-01 DAV: 2 -0.210080401456E+02 -0.13311E-01 -0.41933E-02 488 0.336E-01 0.319E+00 DAV: 3 -0.209931702539E+02 0.14870E-01 -0.37588E-02 452 0.218E-01 0.587E-01 DAV: 4 -0.209969150580E+02 -0.37448E-02 -0.82951E-03 644 0.135E-01 0.117E+00 DAV: 5 -0.209952494705E+02 0.16656E-02 -0.60371E-03 467 0.107E-01 0.379E-01 DAV: 6 -0.209959370205E+02 -0.68755E-03 -0.31882E-03 688 0.773E-02 0.501E-01 DAV: 7 -0.209960907897E+02 -0.15377E-03 -0.29606E-03 589 0.722E-02 0.725E-01 DAV: 8 -0.209959175775E+02 0.17321E-03 -0.32882E-03 665 0.792E-02 0.685E-01 DAV: 9 -0.209953046802E+02 0.61290E-03 -0.15034E-03 600 0.620E-02 0.106E-01 DAV: 10 -0.209955041219E+02 -0.19944E-03 -0.41630E-04 656 0.405E-02 0.614E-02 DAV: 11 -0.209955250242E+02 -0.20902E-04 -0.22407E-04 625 0.251E-02 0.799E-02 DAV: 12 -0.209955106138E+02 0.14410E-04 -0.14851E-04 331 0.186E-02 0.645E-02 DAV: 13 -0.209954998937E+02 0.10720E-04 -0.11278E-04 419 0.172E-02 0.341E-02 DAV: 14 -0.209955023167E+02 -0.24231E-05 -0.48009E-05 271 0.117E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 89 F= -.20995502E+02 E0= -.20799559E+02 d E =-.869315E-02 BRION: g(F)= 0.646E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 686.331686.331644.342194.759 73.357 73.357 41.611 38.331 38.331 30.876 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209938718472E+02 0.16280E-02 -0.32180E+00 376 0.746E+00 0.332E-01 DAV: 2 -0.210987264112E+02 -0.10485E+00 -0.30491E-01 528 0.982E-01 0.801E+00 DAV: 3 -0.209967273918E+02 0.10200E+00 -0.27354E-01 460 0.596E-01 0.247E+00 DAV: 4 -0.210135331888E+02 -0.16806E-01 -0.67914E-02 624 0.350E-01 0.335E+00 DAV: 5 -0.210018990836E+02 0.11634E-01 -0.66842E-02 656 0.290E-01 0.208E+00 DAV: 6 -0.210022742436E+02 -0.37516E-03 -0.36637E-02 648 0.245E-01 0.146E+00 DAV: 7 -0.210016882516E+02 0.58599E-03 -0.21554E-02 688 0.186E-01 0.628E-01 DAV: 8 -0.210014531873E+02 0.23506E-03 -0.12954E-02 634 0.145E-01 0.123E+00 DAV: 9 -0.209998367559E+02 0.16164E-02 -0.82334E-03 608 0.112E-01 0.600E-01 DAV: 10 -0.209998155690E+02 0.21187E-04 -0.26047E-03 673 0.840E-02 0.148E-01 DAV: 11 -0.210000053737E+02 -0.18980E-03 -0.12608E-03 656 0.538E-02 0.182E-01 DAV: 12 -0.209999654182E+02 0.39955E-04 -0.10578E-03 674 0.402E-02 0.157E-01 DAV: 13 -0.209998897779E+02 0.75640E-04 -0.60572E-04 656 0.349E-02 0.873E-02 DAV: 14 -0.209998877730E+02 0.20049E-05 -0.30286E-04 648 0.258E-02 0.747E-02 DAV: 15 -0.209998965334E+02 -0.87603E-05 -0.25258E-04 584 0.208E-02 0.651E-02 DAV: 16 -0.209998844523E+02 0.12081E-04 -0.85548E-05 371 0.199E-02 0.380E-02 DAV: 17 -0.209998823788E+02 0.20735E-05 -0.46060E-05 299 0.124E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 90 F= -.20999882E+02 E0= -.20804810E+02 d E =-.438006E-02 BRION: g(F)= 0.616E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 661.818508.708508.708194.131 49.608 49.608 51.051 51.051 6.560 13.255 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209526801763E+02 0.47204E-01 -0.78238E+00 376 0.115E+01 0.362E-01 DAV: 2 -0.210184382804E+02 -0.65758E-01 -0.28413E-01 461 0.130E+00 0.563E+00 DAV: 3 -0.209737382214E+02 0.44700E-01 -0.19285E-01 624 0.509E-01 0.299E+00 DAV: 4 -0.209813411490E+02 -0.76029E-02 -0.97323E-02 623 0.349E-01 0.343E+00 DAV: 5 -0.209700523533E+02 0.11289E-01 -0.70104E-02 640 0.285E-01 0.211E+00 DAV: 6 -0.209764133808E+02 -0.63610E-02 -0.58211E-02 651 0.284E-01 0.280E+00 DAV: 7 -0.209666099686E+02 0.98034E-02 -0.41965E-02 688 0.245E-01 0.717E-01 DAV: 8 -0.209709804137E+02 -0.43704E-02 -0.20147E-02 605 0.190E-01 0.205E+00 DAV: 9 -0.209660284336E+02 0.49520E-02 -0.15711E-02 640 0.152E-01 0.535E-01 DAV: 10 -0.209669622765E+02 -0.93384E-03 -0.38750E-03 688 0.106E-01 0.185E-01 DAV: 11 -0.209672143379E+02 -0.25206E-03 -0.23337E-03 674 0.718E-02 0.252E-01 DAV: 12 -0.209672119726E+02 0.23653E-05 -0.21239E-03 656 0.593E-02 0.227E-01 DAV: 13 -0.209669580060E+02 0.25397E-03 -0.10606E-03 643 0.542E-02 0.878E-02 DAV: 14 -0.209670289937E+02 -0.70988E-04 -0.72067E-04 688 0.333E-02 0.874E-02 DAV: 15 -0.209670240833E+02 0.49104E-05 -0.41157E-04 680 0.347E-02 0.755E-02 DAV: 16 -0.209670262459E+02 -0.21626E-05 -0.31045E-04 616 0.251E-02 0.585E-02 DAV: 17 -0.209670427819E+02 -0.16536E-04 -0.13642E-04 497 0.225E-02 0.635E-02 DAV: 18 -0.209670202654E+02 0.22516E-04 -0.45719E-05 266 0.150E-02 0.190E-02 DAV: 19 -0.209670263794E+02 -0.61140E-05 -0.30376E-05 288 0.936E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 91 F= -.20967026E+02 E0= -.20770860E+02 d E =0.328560E-01 BRION: g(F)= 0.590E-02 g(S)= 0.000E+00 retain N= 15 mean eig=***** eig: 750.943750.943369.349139.522 53.362 48.327 48.327 41.473 41.473 6.069 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209596683610E+02 0.73519E-02 -0.49584E+00 376 0.924E+00 0.323E-01 DAV: 2 -0.210440596971E+02 -0.84391E-01 -0.28649E-01 424 0.101E+00 0.769E+00 DAV: 3 -0.209558307466E+02 0.88229E-01 -0.22546E-01 466 0.475E-01 0.128E+00 DAV: 4 -0.209816149232E+02 -0.25784E-01 -0.60784E-02 617 0.311E-01 0.361E+00 DAV: 5 -0.209671587773E+02 0.14456E-01 -0.62740E-02 688 0.270E-01 0.166E+00 DAV: 6 -0.209713901912E+02 -0.42314E-02 -0.27999E-02 656 0.218E-01 0.181E+00 DAV: 7 -0.209681939738E+02 0.31962E-02 -0.21150E-02 672 0.210E-01 0.122E+00 DAV: 8 -0.209698062097E+02 -0.16122E-02 -0.19084E-02 605 0.168E-01 0.171E+00 DAV: 9 -0.209658756881E+02 0.39305E-02 -0.11066E-02 688 0.143E-01 0.213E-01 DAV: 10 -0.209669974159E+02 -0.11217E-02 -0.28668E-03 688 0.906E-02 0.234E-01 DAV: 11 -0.209668835005E+02 0.11392E-03 -0.19103E-03 642 0.667E-02 0.189E-01 DAV: 12 -0.209667870597E+02 0.96441E-04 -0.11882E-03 688 0.449E-02 0.138E-01 DAV: 13 -0.209668196780E+02 -0.32618E-04 -0.87732E-04 642 0.380E-02 0.146E-01 DAV: 14 -0.209667800939E+02 0.39584E-04 -0.51238E-04 624 0.328E-02 0.103E-01 DAV: 15 -0.209667505410E+02 0.29553E-04 -0.22592E-04 624 0.267E-02 0.506E-02 DAV: 16 -0.209667651832E+02 -0.14642E-04 -0.13517E-04 544 0.176E-02 0.639E-02 DAV: 17 -0.209667638073E+02 0.13759E-05 -0.12366E-04 456 0.151E-02 0.445E-02 DAV: 18 -0.209667551652E+02 0.86421E-05 -0.34174E-05 283 0.131E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 92 F= -.20966755E+02 E0= -.20770847E+02 d E =0.271214E-03 BRION: g(F)= 0.590E-02 g(S)= 0.000E+00 retain N= 11 mean eig=80.93 eig: 300.675300.675 60.002 60.002 8.993 12.994 14.210 29.707 29.707 36.609 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209310218199E+02 0.35742E-01 -0.77614E+00 376 0.115E+01 0.410E-01 DAV: 2 -0.210828316739E+02 -0.15181E+00 -0.46400E-01 493 0.140E+00 0.968E+00 DAV: 3 -0.209392708411E+02 0.14356E+00 -0.36068E-01 496 0.638E-01 0.263E+00 DAV: 4 -0.209595784613E+02 -0.20308E-01 -0.93984E-02 621 0.373E-01 0.329E+00 DAV: 5 -0.209491280977E+02 0.10450E-01 -0.72009E-02 688 0.302E-01 0.207E+00 DAV: 6 -0.209582084682E+02 -0.90804E-02 -0.79236E-02 605 0.282E-01 0.331E+00 DAV: 7 -0.209439763012E+02 0.14232E-01 -0.56119E-02 688 0.261E-01 0.121E+00 DAV: 8 -0.209524741576E+02 -0.84979E-02 -0.31552E-02 549 0.224E-01 0.290E+00 DAV: 9 -0.209422623401E+02 0.10212E-01 -0.25445E-02 656 0.189E-01 0.351E-01 DAV: 10 -0.209447378277E+02 -0.24755E-02 -0.41035E-03 688 0.120E-01 0.220E-01 DAV: 11 -0.209450216724E+02 -0.28384E-03 -0.26484E-03 681 0.756E-02 0.277E-01 DAV: 12 -0.209447845567E+02 0.23712E-03 -0.19766E-03 688 0.614E-02 0.184E-01 DAV: 13 -0.209446728006E+02 0.11176E-03 -0.85749E-04 680 0.462E-02 0.103E-01 DAV: 14 -0.209447247255E+02 -0.51925E-04 -0.43281E-04 640 0.316E-02 0.118E-01 DAV: 15 -0.209447199179E+02 0.48076E-05 -0.33156E-04 664 0.284E-02 0.723E-02 DAV: 16 -0.209447233983E+02 -0.34803E-05 -0.25556E-04 656 0.246E-02 0.610E-02 DAV: 17 -0.209447333864E+02 -0.99881E-05 -0.14395E-04 528 0.228E-02 0.573E-02 DAV: 18 -0.209447192609E+02 0.14126E-04 -0.59672E-05 378 0.173E-02 0.258E-02 DAV: 19 -0.209447216016E+02 -0.23407E-05 -0.17828E-05 251 0.109E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 93 F= -.20944722E+02 E0= -.20748276E+02 d E =0.220336E-01 BRION: g(F)= 0.570E-02 g(S)= 0.000E+00 retain N= 12 mean eig=***** eig: 717.958317.418 97.373 82.383 33.937 33.937 9.647 11.340 16.920 32.845 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209450767114E+02 -0.35745E-03 -0.79186E-02 376 0.116E+00 0.498E-02 DAV: 2 -0.209467220659E+02 -0.16454E-02 -0.50829E-03 552 0.143E-01 0.103E+00 DAV: 3 -0.209451545780E+02 0.15675E-02 -0.51528E-03 448 0.938E-02 0.483E-01 DAV: 4 -0.209454789104E+02 -0.32433E-03 -0.19793E-03 592 0.694E-02 0.486E-01 DAV: 5 -0.209451994066E+02 0.27950E-03 -0.10268E-03 532 0.493E-02 0.207E-01 DAV: 6 -0.209453463563E+02 -0.14695E-03 -0.67380E-04 600 0.373E-02 0.303E-01 DAV: 7 -0.209452477249E+02 0.98631E-04 -0.55833E-04 609 0.314E-02 0.113E-01 DAV: 8 -0.209453149305E+02 -0.67206E-04 -0.46344E-04 528 0.275E-02 0.288E-01 DAV: 9 -0.209452086692E+02 0.10626E-03 -0.30122E-04 357 0.246E-02 0.685E-02 DAV: 10 -0.209452247931E+02 -0.16124E-04 -0.62128E-05 264 0.161E-02 0.208E-02 DAV: 11 -0.209452309917E+02 -0.61985E-05 -0.27912E-05 202 0.965E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 94 F= -.20945231E+02 E0= -.20748778E+02 d E =-.509390E-03 BRION: g(F)= 0.571E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 830.149403.283149.991 59.779 35.240 35.240 38.554 38.554 30.343 30.343 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209415744306E+02 0.36504E-02 -0.13491E-01 376 0.153E+00 0.494E-02 DAV: 2 -0.209429653200E+02 -0.13909E-02 -0.51034E-03 408 0.168E-01 0.895E-01 DAV: 3 -0.209417022677E+02 0.12631E-02 -0.41922E-03 496 0.792E-02 0.382E-01 DAV: 4 -0.209419370731E+02 -0.23481E-03 -0.13001E-03 540 0.597E-02 0.363E-01 DAV: 5 -0.209417703559E+02 0.16672E-03 -0.67259E-04 616 0.404E-02 0.178E-01 DAV: 6 -0.209419833309E+02 -0.21297E-03 -0.81538E-04 619 0.359E-02 0.447E-01 DAV: 7 -0.209417363142E+02 0.24702E-03 -0.79111E-04 553 0.372E-02 0.112E-01 DAV: 8 -0.209417702455E+02 -0.33931E-04 -0.15291E-04 348 0.268E-02 0.518E-02 DAV: 9 -0.209417912492E+02 -0.21004E-04 -0.10332E-04 224 0.157E-02 0.167E-01 DAV: 10 -0.209417579900E+02 0.33259E-04 -0.88312E-05 195 0.136E-02 0.375E-02 DAV: 11 -0.209417704035E+02 -0.12413E-04 -0.44538E-05 260 0.970E-03 0.283E-02 DAV: 12 -0.209417702998E+02 0.10374E-06 -0.35637E-05 188 0.820E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 95 F= -.20941770E+02 E0= -.20745195E+02 d E =0.346069E-02 BRION: g(F)= 0.570E-02 g(S)= 0.000E+00 retain N= 12 mean eig=***** eig: 788.676197.359108.314 39.858 39.858 34.395 34.395 34.946 8.417 17.955 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.209171907953E+02 0.24580E-01 -0.22957E+00 376 0.626E+00 0.203E-01 DAV: 2 -0.209437024632E+02 -0.26512E-01 -0.86837E-02 428 0.692E-01 0.407E+00 DAV: 3 -0.209203265286E+02 0.23376E-01 -0.79250E-02 640 0.322E-01 0.174E+00 DAV: 4 -0.209252484490E+02 -0.49219E-02 -0.31740E-02 590 0.223E-01 0.196E+00 DAV: 5 -0.209196714558E+02 0.55770E-02 -0.18281E-02 688 0.179E-01 0.646E-01 DAV: 6 -0.209235652286E+02 -0.38938E-02 -0.14021E-02 672 0.141E-01 0.166E+00 DAV: 7 -0.209201643354E+02 0.34009E-02 -0.12280E-02 616 0.141E-01 0.514E-01 DAV: 8 -0.209220106189E+02 -0.18463E-02 -0.77101E-03 646 0.115E-01 0.130E+00 DAV: 9 -0.209198153881E+02 0.21952E-02 -0.49686E-03 600 0.100E-01 0.213E-01 DAV: 10 -0.209204543923E+02 -0.63900E-03 -0.14855E-03 688 0.645E-02 0.126E-01 DAV: 11 -0.209205704926E+02 -0.11610E-03 -0.11516E-03 681 0.481E-02 0.169E-01 DAV: 12 -0.209204536523E+02 0.11684E-03 -0.96752E-04 648 0.408E-02 0.112E-01 DAV: 13 -0.209204092361E+02 0.44416E-04 -0.38775E-04 641 0.304E-02 0.651E-02 DAV: 14 -0.209204220103E+02 -0.12774E-04 -0.18676E-04 624 0.206E-02 0.581E-02 DAV: 15 -0.209204344334E+02 -0.12423E-04 -0.14010E-04 368 0.185E-02 0.715E-02 DAV: 16 -0.209204122179E+02 0.22216E-04 -0.10638E-04 392 0.160E-02 0.342E-02 DAV: 17 -0.209204151331E+02 -0.29152E-05 -0.34266E-05 290 0.118E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 96 F= -.20920415E+02 E0= -.20723676E+02 d E =0.213552E-01 BRION: g(F)= 0.559E-02 g(S)= 0.000E+00 retain N= 9 mean eig=50.69 eig: 270.797 39.140 39.140 28.297 18.934 18.934 12.155 12.155 16.619 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.208977942418E+02 0.22618E-01 -0.21897E+00 376 0.616E+00 0.238E-01 DAV: 2 -0.209330480266E+02 -0.35254E-01 -0.11014E-01 451 0.732E-01 0.446E+00 DAV: 3 -0.209030027478E+02 0.30045E-01 -0.83682E-02 636 0.384E-01 0.240E+00 DAV: 4 -0.209071641880E+02 -0.41614E-02 -0.40726E-02 651 0.247E-01 0.229E+00 DAV: 5 -0.208998680263E+02 0.72962E-02 -0.18527E-02 640 0.210E-01 0.541E-01 DAV: 6 -0.209043230528E+02 -0.44550E-02 -0.15739E-02 688 0.149E-01 0.169E+00 DAV: 7 -0.209010813571E+02 0.32417E-02 -0.15173E-02 589 0.145E-01 0.740E-01 DAV: 8 -0.209010353200E+02 0.46037E-04 -0.42264E-03 665 0.112E-01 0.478E-01 DAV: 9 -0.209011350286E+02 -0.99709E-04 -0.26781E-03 557 0.653E-02 0.541E-01 DAV: 10 -0.209008534025E+02 0.28163E-03 -0.16855E-03 688 0.564E-02 0.122E-01 DAV: 11 -0.209009837514E+02 -0.13035E-03 -0.65036E-04 628 0.421E-02 0.142E-01 DAV: 12 -0.209009327702E+02 0.50981E-04 -0.54331E-04 688 0.365E-02 0.104E-01 DAV: 13 -0.209008951542E+02 0.37616E-04 -0.33731E-04 642 0.302E-02 0.586E-02 DAV: 14 -0.209009210993E+02 -0.25945E-04 -0.22655E-04 569 0.214E-02 0.833E-02 DAV: 15 -0.209008978150E+02 0.23284E-04 -0.14022E-04 420 0.191E-02 0.399E-02 DAV: 16 -0.209008977576E+02 0.57413E-07 -0.46030E-05 267 0.144E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 97 F= -.20900898E+02 E0= -.20703887E+02 d E =0.195174E-01 BRION: g(F)= 0.545E-02 g(S)= 0.000E+00 retain N= 10 mean eig=60.19 eig: 283.642140.006 32.937 32.937 29.247 29.247 10.742 13.514 13.514 16.108 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.208931971591E+02 0.77007E-02 -0.14839E+00 376 0.496E+00 0.246E-01 DAV: 2 -0.209469486695E+02 -0.53752E-01 -0.16601E-01 688 0.628E-01 0.614E+00 DAV: 3 -0.208954704783E+02 0.51478E-01 -0.17818E-01 573 0.427E-01 0.216E+00 DAV: 4 -0.209042665922E+02 -0.87961E-02 -0.59210E-02 658 0.302E-01 0.264E+00 DAV: 5 -0.208943456117E+02 0.99210E-02 -0.26692E-02 656 0.243E-01 0.102E+00 DAV: 6 -0.208978765344E+02 -0.35309E-02 -0.15978E-02 621 0.172E-01 0.149E+00 DAV: 7 -0.208960166441E+02 0.18599E-02 -0.13583E-02 688 0.157E-01 0.507E-01 DAV: 8 -0.208993805342E+02 -0.33639E-02 -0.15159E-02 667 0.135E-01 0.196E+00 DAV: 9 -0.208942279194E+02 0.51526E-02 -0.12324E-02 608 0.143E-01 0.268E-01 DAV: 10 -0.208955139106E+02 -0.12860E-02 -0.19918E-03 688 0.892E-02 0.139E-01 DAV: 11 -0.208956175706E+02 -0.10366E-03 -0.10542E-03 648 0.527E-02 0.159E-01 DAV: 12 -0.208956359832E+02 -0.18413E-04 -0.94266E-04 688 0.397E-02 0.141E-01 DAV: 13 -0.208955316159E+02 0.10437E-03 -0.45850E-04 648 0.349E-02 0.756E-02 DAV: 14 -0.208955534200E+02 -0.21804E-04 -0.32815E-04 656 0.241E-02 0.669E-02 DAV: 15 -0.208955559213E+02 -0.25014E-05 -0.17282E-04 428 0.220E-02 0.688E-02 DAV: 16 -0.208955360976E+02 0.19824E-04 -0.83319E-05 331 0.156E-02 0.285E-02 DAV: 17 -0.208955499271E+02 -0.13829E-04 -0.74786E-05 360 0.127E-02 0.398E-02 DAV: 18 -0.208955443504E+02 0.55767E-05 -0.19903E-05 209 0.984E-03 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 98 F= -.20895544E+02 E0= -.20698311E+02 d E =0.535341E-02 BRION: g(F)= 0.574E-02 g(S)= 0.000E+00 retain N= 11 mean eig=91.38 eig: 554.174240.075 36.071 36.071 41.148 29.338 13.771 13.771 10.723 15.779 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.206028231822E+02 0.29273E+00 -0.85554E+01 376 0.381E+01 0.201E+00 DAV: 2 -0.219424057672E+02 -0.13396E+01 -0.45756E+00 431 0.517E+00 0.156E+01 DAV: 3 -0.210449515299E+02 0.89745E+00 -0.13028E+00 588 0.219E+00 0.160E+01 DAV: 4 -0.210074147506E+02 0.37537E-01 -0.15571E+00 603 0.129E+00 0.133E+01 DAV: 5 -0.208566371152E+02 0.15078E+00 -0.91260E-01 688 0.983E-01 0.569E+00 DAV: 6 -0.210875735038E+02 -0.23094E+00 -0.98945E-01 649 0.105E+00 0.164E+01 DAV: 7 -0.207831699627E+02 0.30440E+00 -0.79061E-01 626 0.898E-01 0.367E+00 DAV: 8 -0.208087697553E+02 -0.25600E-01 -0.15026E-01 688 0.572E-01 0.435E+00 DAV: 9 -0.207992372193E+02 0.95325E-02 -0.85373E-02 555 0.388E-01 0.262E+00 DAV: 10 -0.207990960986E+02 0.14112E-03 -0.69625E-02 688 0.299E-01 0.159E+00 DAV: 11 -0.207952205713E+02 0.38755E-02 -0.50035E-02 644 0.302E-01 0.143E+00 DAV: 12 -0.207965027357E+02 -0.12822E-02 -0.21447E-02 688 0.235E-01 0.146E+00 DAV: 13 -0.207934230831E+02 0.30797E-02 -0.12761E-02 652 0.174E-01 0.876E-01 DAV: 14 -0.207931642476E+02 0.25884E-03 -0.85496E-03 720 0.121E-01 0.519E-01 DAV: 15 -0.207937663836E+02 -0.60214E-03 -0.61493E-03 659 0.110E-01 0.623E-01 DAV: 16 -0.207939827061E+02 -0.21632E-03 -0.53768E-03 688 0.106E-01 0.649E-01 DAV: 17 -0.207933164684E+02 0.66624E-03 -0.28430E-03 659 0.878E-02 0.456E-01 DAV: 18 -0.207933082852E+02 0.81832E-05 -0.12729E-03 688 0.585E-02 0.302E-01 DAV: 19 -0.207932790823E+02 0.29203E-04 -0.72942E-04 674 0.468E-02 0.103E-01 DAV: 20 -0.207933021736E+02 -0.23091E-04 -0.32170E-04 632 0.373E-02 0.613E-02 DAV: 21 -0.207933442776E+02 -0.42104E-04 -0.14804E-04 571 0.264E-02 0.105E-01 DAV: 22 -0.207933145390E+02 0.29739E-04 -0.67960E-05 384 0.183E-02 0.889E-02 DAV: 23 -0.207933168433E+02 -0.23043E-05 -0.48716E-05 352 0.118E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 99 F= -.20793317E+02 E0= -.20594680E+02 d E =0.102228E+00 BRION: g(F)= 0.501E-02 g(S)= 0.000E+00 retain N= 12 mean eig=***** eig: 921.858240.623141.773 47.063 38.374 38.374 24.044 11.858 11.858 11.191 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.207780580279E+02 0.15257E-01 -0.77775E+00 408 0.120E+01 0.511E-01 DAV: 2 -0.210819784856E+02 -0.30392E+00 -0.91462E-01 548 0.158E+00 0.140E+01 DAV: 3 -0.207764431345E+02 0.30554E+00 -0.52028E-01 530 0.733E-01 0.234E+00 DAV: 4 -0.208114665015E+02 -0.35023E-01 -0.13677E-01 571 0.513E-01 0.413E+00 DAV: 5 -0.207952558113E+02 0.16211E-01 -0.94313E-02 593 0.388E-01 0.226E+00 DAV: 6 -0.208156919899E+02 -0.20436E-01 -0.85802E-02 681 0.348E-01 0.419E+00 DAV: 7 -0.207949923188E+02 0.20700E-01 -0.88889E-02 688 0.349E-01 0.201E+00 DAV: 8 -0.208050484828E+02 -0.10056E-01 -0.59461E-02 653 0.295E-01 0.344E+00 DAV: 9 -0.207894034688E+02 0.15645E-01 -0.41476E-02 616 0.250E-01 0.414E-01 DAV: 10 -0.207927673037E+02 -0.33638E-02 -0.71278E-03 688 0.154E-01 0.389E-01 DAV: 11 -0.207928744143E+02 -0.10711E-03 -0.43309E-03 681 0.102E-01 0.325E-01 DAV: 12 -0.207925741064E+02 0.30031E-03 -0.22962E-03 688 0.766E-02 0.196E-01 DAV: 13 -0.207925650751E+02 0.90312E-05 -0.14674E-03 688 0.537E-02 0.159E-01 DAV: 14 -0.207925314618E+02 0.33613E-04 -0.67403E-04 674 0.439E-02 0.121E-01 DAV: 15 -0.207925117314E+02 0.19730E-04 -0.42230E-04 649 0.307E-02 0.964E-02 DAV: 16 -0.207925298891E+02 -0.18158E-04 -0.27674E-04 641 0.253E-02 0.884E-02 DAV: 17 -0.207925446739E+02 -0.14785E-04 -0.26032E-04 624 0.236E-02 0.791E-02 DAV: 18 -0.207925163381E+02 0.28336E-04 -0.14549E-04 587 0.207E-02 0.389E-02 DAV: 19 -0.207925191008E+02 -0.27627E-05 -0.57630E-05 432 0.141E-02 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- 100 F= -.20792519E+02 E0= -.20593019E+02 d E =0.797742E-03 BRION: g(F)= 0.540E-02 g(S)= 0.000E+00 retain N= 13 mean eig=***** eig: 918.461247.799176.477 61.078 42.241 42.241 21.583 21.583 21.841 4.304