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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 【求助】Vasp菜鸟问问下面的问题怎么解决啊？
北京石油化工学院2026年研究生招生接收调剂公告
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Gina88

木虫 (正式写手)

[交流] 【求助】Vasp菜鸟问问下面的问题怎么解决啊？

ENCUT=350 eV
running on   16 nodes
distr:  one band on    1 nodes,   16 groups
vasp.5.2.2 15Apr09 complex
POSCAR found :  2 types and   24 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(            1 )
reading WAVECAR
entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.528976719476E+03    0.52898E+03   -0.30036E+04   992   0.745E+02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.89450331319179     
DAV:   2    -0.132347060556E+03   -0.66132E+03   -0.61867E+03  1232   0.201E+02
DAV:   3    -0.239794695394E+03   -0.10745E+03   -0.10490E+03   960   0.878E+01
DAV:   4    -0.243070127688E+03   -0.32754E+01   -0.32606E+01   992   0.197E+01
DAV:   5    -0.243155208750E+03   -0.85081E-01   -0.84920E-01  1136   0.298E+00    0.194E+01
DAV:   6    -0.230534728014E+03    0.12620E+02   -0.12853E+01   928   0.112E+01    0.101E+01
DAV:   7    -0.226994110710E+03    0.35406E+01   -0.22336E+01  1008   0.132E+01    0.409E+00
DAV:   8    -0.226410412749E+03    0.58370E+00   -0.12552E+00  1024   0.536E+00    0.278E+00
DAV:   9    -0.226711277527E+03   -0.30086E+00   -0.10129E+01  1216   0.846E+00    0.304E+00
DAV:  10    -0.226360097900E+03    0.35118E+00   -0.45513E-01   992   0.369E+00    0.235E+00
DAV:  11    -0.226227892739E+03    0.13221E+00   -0.19636E+00  1280   0.395E+00    0.170E+00
DAV:  12    -0.226196649568E+03    0.31243E-01   -0.82723E-01   992   0.200E+00    0.132E+00
DAV:  13    -0.226190612710E+03    0.60369E-02   -0.38481E-01   960   0.934E-01    0.107E+00
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.17926408921798     
DAV:  14    -0.226839979343E+03   -0.64937E+00   -0.23998E-01  1040   0.591E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.00000 new   90.17926
    0.870E-01
DAV:  15    -0.226150781681E+03    0.68920E+00   -0.28858E-03   976   0.164E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.17926 new   90.00000
    0.955E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.15428439308104     
DAV:  16    -0.226748155552E+03   -0.59737E+00   -0.32129E-03   928   0.213E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.00000 new   90.15428
    0.902E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.95617443726465     
DAV:  17    -0.226038131497E+03    0.71002E+00   -0.12014E-01  1168   0.559E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.15428 new   89.95617
    0.889E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.95645416622447     
DAV:  18    -0.226074954322E+03   -0.36823E-01   -0.22068E-03   944   0.130E-01    0.889E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.94117494137012     
DAV:  19    -0.226021446771E+03    0.53508E-01   -0.19214E-03   848   0.724E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.95645 new   89.94118
    0.726E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.13773035311772     
DAV:  20    -0.226693415545E+03   -0.67197E+00   -0.17379E-03   784   0.667E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.94118 new   90.13773
    0.815E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.11566685122962     
DAV:  21    -0.226586801968E+03    0.10661E+00   -0.69375E-03   800   0.201E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.13773 new   90.11567
    0.673E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14129608693744     
DAV:  22    -0.226679742076E+03   -0.92940E-01   -0.19364E-03   960   0.142E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.11567 new   90.14130
    0.662E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.15934147490677     
DAV:  23    -0.226733396116E+03   -0.53654E-01   -0.79847E-04   832   0.819E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14130 new   90.15934
    0.689E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14558515213369     
DAV:  24    -0.226680502203E+03    0.52894E-01   -0.21603E-03   976   0.923E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.15934 new   90.14559
    0.616E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14564872493324     
DAV:  25    -0.226682310208E+03   -0.18080E-02   -0.53160E-04   960   0.794E-02    0.608E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.97120620013889     
DAV:  26    -0.226093434565E+03    0.58888E+00   -0.51839E-03   928   0.113E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14565 new   89.97121
    0.279E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14526269780393     
DAV:  27    -0.226710263118E+03   -0.61683E+00   -0.15899E-03   816   0.945E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.97121 new   90.14526
    0.617E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14390625488470     
DAV:  28    -0.226674559723E+03    0.35703E-01   -0.15403E-03   816   0.852E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14526 new   90.14391
    0.608E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.16186566437057     
DAV:  29    -0.226733635277E+03   -0.59076E-01   -0.20689E-03   992   0.898E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14391 new   90.16187
    0.671E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.16058843710097     
DAV:  30    -0.226725311112E+03    0.83242E-02   -0.96965E-05   720   0.341E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.16187 new   90.16059
    0.663E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.16018686190152     
DAV:  31    -0.226724197191E+03    0.11139E-02   -0.99390E-06   688   0.126E-02    0.665E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.97725019654692     
DAV:  32    -0.226111651152E+03    0.61255E+00   -0.57782E-05   656   0.148E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.16019 new   89.97725
    0.445E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.15208014544940     
DAV:  33    -0.226730671736E+03   -0.61902E+00   -0.18683E-03   784   0.716E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.97725 new   90.15208
    0.632E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.15247551662679     
DAV:  34    -0.226700586550E+03    0.30085E-01   -0.13046E-03   784   0.651E-02    0.615E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.15347848214729     
DAV:  35    -0.226703888620E+03   -0.33021E-02   -0.13980E-04   768   0.303E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.15248 new   90.15348
    0.608E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.97291407774945     
DAV:  36    -0.226097995322E+03    0.60589E+00   -0.15451E-05   704   0.133E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.15348 new   89.97291
    0.241E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.97085432110156     
DAV:  37    -0.226124006994E+03   -0.26012E-01   -0.12358E-03   768   0.580E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.97291 new   89.97085
    0.240E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14915744920103     
DAV:  38    -0.226722039122E+03   -0.59803E+00   -0.28062E-03   848   0.768E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.97085 new   90.14916
    0.602E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.15079890358386     
DAV:  39    -0.226696655490E+03    0.25384E-01   -0.16220E-03   864   0.831E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14916 new   90.15080
    0.603E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14858842230620     
DAV:  40    -0.226688768834E+03    0.78867E-02   -0.69502E-05   816   0.220E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.15080 new   90.14859
    0.600E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14713820223753     
DAV:  41    -0.226684521337E+03    0.42475E-02   -0.17760E-05   704   0.134E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14859 new   90.14714
    0.602E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96104944455567     
DAV:  42    -0.226059690160E+03    0.62483E+00   -0.35033E-05   656   0.184E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14714 new   89.96105
    0.170E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.13784884283457     
DAV:  43    -0.226684565129E+03   -0.62487E+00   -0.27535E-03   752   0.850E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.96105 new   90.13785
    0.593E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.95862377391043     
DAV:  44    -0.226053938793E+03    0.63063E+00   -0.13301E-03   784   0.661E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.13785 new   89.95862
    0.103E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.95720238832563     
DAV:  45    -0.226078458399E+03   -0.24520E-01   -0.14912E-03   720   0.632E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.95862 new   89.95720
    0.110E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14006419177747     
DAV:  46    -0.226692959807E+03   -0.61450E+00   -0.68200E-05   800   0.183E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.95720 new   90.14006
    0.602E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14303423947599     
DAV:  47    -0.226673897598E+03    0.19062E-01   -0.13835E-03   816   0.615E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14006 new   90.14303
    0.599E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14512186960235     
DAV:  48    -0.226680269811E+03   -0.63722E-02   -0.87719E-05   832   0.200E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14303 new   90.14512
    0.602E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14578258811991     
DAV:  49    -0.226682096193E+03   -0.18264E-02   -0.37392E-05   736   0.139E-02    0.601E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14618044674067     
DAV:  50    -0.226683694075E+03   -0.15979E-02   -0.20809E-04   672   0.308E-02    0.602E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96486211338419     
DAV:  51    -0.226071908422E+03    0.61179E+00   -0.19467E-04   672   0.311E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14618 new   89.96486
    0.130E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96039097957681     
DAV:  52    -0.226088850563E+03   -0.16942E-01   -0.19117E-03   736   0.687E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.96486 new   89.96039
    0.465E-02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14301462226121     
DAV:  53    -0.226704855170E+03   -0.61600E+00   -0.94635E-05   784   0.226E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.96039 new   90.14301
    0.609E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96339314934197     
DAV:  54    -0.226067828942E+03    0.63703E+00   -0.13443E-03   816   0.654E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14301 new   89.96339
    0.109E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14230575447007     
DAV:  55    -0.226702651743E+03   -0.63482E+00   -0.15384E-03   704   0.631E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.96339 new   90.14231
    0.609E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96105080431080     
DAV:  56    -0.226060269619E+03    0.64238E+00   -0.11886E-03   768   0.558E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14231 new   89.96105
    0.767E-02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96167244511676     
DAV:  57    -0.226093123376E+03   -0.32854E-01   -0.12246E-03   704   0.566E-02    0.359E-02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14301998416569     
DAV:  58    -0.226705094614E+03   -0.61197E+00   -0.45163E-05   768   0.120E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.96167 new   90.14302
    0.610E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96185386590432     
DAV:  59    -0.226062788227E+03    0.64231E+00   -0.11966E-03   832   0.556E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14302 new   89.96185
    0.766E-02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14318176246726     
DAV:  60    -0.226705517157E+03   -0.64273E+00   -0.12146E-03   720   0.556E-02
BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.96185 new   90.14318
   1 F= -.22670552E+03 E0= -.22670552E+03  d E =0.000000E+00
writing wavefunctions
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14318176246726     
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real        16m38.046s
user        0m0.048s
sys        0m0.092s
ENCUT=600 eV
running on   16 nodes
distr:  one band on    1 nodes,   16 groups
vasp.5.2.2 15Apr09 complex
POSCAR found :  2 types and   24 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(            1 )
reading WAVECAR
entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.795499557207E+03    0.79550E+03   -0.35147E+04   864   0.113E+03
DAV:   2    -0.881719474410E+02   -0.88367E+03   -0.81422E+03  1232   0.236E+02
DAV:   3    -0.238190472397E+03   -0.15002E+03   -0.14877E+03   992   0.108E+02
DAV:   4    -0.243004741457E+03   -0.48143E+01   -0.47950E+01   976   0.258E+01
DAV:   5    -0.243147423083E+03   -0.14268E+00   -0.14242E+00  1088   0.432E+00    0.197E+01
DAV:   6    -0.230125226095E+03    0.13022E+02   -0.13616E+01   928   0.116E+01    0.102E+01
DAV:   7    -0.226537593387E+03    0.35876E+01   -0.22730E+01  1008   0.135E+01    0.414E+00
DAV:   8    -0.225949109842E+03    0.58848E+00   -0.12863E+00  1040   0.551E+00    0.282E+00
DAV:   9    -0.226258874942E+03   -0.30977E+00   -0.10324E+01  1216   0.859E+00    0.306E+00
DAV:  10    -0.225897097503E+03    0.36178E+00   -0.47419E-01   960   0.382E+00    0.238E+00
DAV:  11    -0.225764684697E+03    0.13241E+00   -0.19953E+00  1248   0.400E+00    0.170E+00
DAV:  12    -0.225734955157E+03    0.29730E-01   -0.94059E-01   992   0.212E+00    0.141E+00
DAV:  13    -0.225724289202E+03    0.10666E-01   -0.42699E-01   976   0.104E+00    0.109E+00
DAV:  14    -0.225724391942E+03   -0.10274E-03   -0.26427E-01  1088   0.635E-01    0.981E-01
DAV:  15    -0.225733189542E+03   -0.87976E-02   -0.10512E-02   848   0.292E-01    0.117E+00
DAV:  16    -0.225730994373E+03    0.21952E-02   -0.29549E-01  1152   0.710E-01    0.997E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.94106834608945     
DAV:  17    -0.225554363179E+03    0.17663E+00   -0.29463E-02   864   0.241E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.00000 new   89.94107
    0.334E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.11524447567598     
DAV:  18    -0.226137491535E+03   -0.58313E+00   -0.26518E-03   864   0.113E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.94107 new   90.11524
    0.593E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.93530858708488     
DAV:  19    -0.225515012749E+03    0.62248E+00   -0.26733E-03   896   0.900E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.11524 new   89.93531
    0.175E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.93477761858021     
DAV:  20    -0.225534840866E+03   -0.19828E-01   -0.29674E-03   800   0.119E-01    0.123E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.13298975660432     
DAV:  21    -0.226205347830E+03   -0.67051E+00   -0.11980E-02   992   0.174E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.93478 new   90.13299
    0.674E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.95292494796676     
DAV:  22    -0.225566315125E+03    0.63903E+00   -0.27175E-03   912   0.118E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.13299 new   89.95292
    0.456E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.94660411683171     
DAV:  23    -0.225573832219E+03   -0.75171E-02   -0.62321E-03   880   0.121E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.95292 new   89.94660
    0.139E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.12789335837410     
DAV:  24    -0.226193601358E+03   -0.61977E+00   -0.17675E-03   864   0.788E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.94660 new   90.12789
    0.609E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.13312086292407     
DAV:  25    -0.226182878120E+03    0.10723E-01   -0.15955E-03   800   0.722E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.12789 new   90.13312
    0.613E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.95789368330958     
DAV:  34    -0.226243372131E+03   -0.64619E+00   -0.12167E-03   752   0.519E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.96254 new   90.14362
    0.619E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96208702373893     
DAV:  35    -0.225595490526E+03    0.64788E+00   -0.12575E-03   816   0.566E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14362 new   89.96209
    0.752E-02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14257802499284     
DAV:  36    -0.226239005444E+03   -0.64351E+00   -0.11803E-03   752   0.521E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.96209 new   90.14258
    0.616E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96126250272241     
DAV:  37    -0.225593124855E+03    0.64588E+00   -0.12402E-03   784   0.539E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    90.14258 new   89.96126
    0.757E-02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96063018086544     
DAV:  38    -0.225621933001E+03   -0.28808E-01   -0.12163E-03   752   0.528E-02    0.456E-02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96056772723882     
DAV:  39    -0.225621731400E+03    0.20160E-03   -0.40679E-05   768   0.105E-02    0.453E-02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    89.96066732447072     
DAV:  40    -0.225622066158E+03   -0.33476E-03   -0.16956E-06   720   0.368E-03    0.449E-02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14210952602957     
DAV:  41    -0.226235748050E+03   -0.61368E+00   -0.28145E-05   688   0.119E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density:    89.96067 new   90.14211
    0.612E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14241915451932     
DAV:  42    -0.226206336549E+03    0.29412E-01   -0.13278E-03   832   0.554E-02    0.607E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14255704806052     
DAV:  43    -0.226206739326E+03   -0.40278E-03   -0.91050E-05   800   0.140E-02    0.607E-01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14254445464346     
DAV:  44    -0.226206663135E+03    0.76192E-04   -0.12898E-06   736   0.370E-03
   1 F= -.22620666E+03 E0= -.22620666E+03  d E =0.000000E+00
writing wavefunctions
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    90.14254445464346     
FORTRAN STOP
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real        31m58.315s
user        0m0.060s
sys        0m0.092s
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1楼 2011-03-06 15:34:25
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贺仪

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zzy870720z(金币+1): 谢谢提示 2011-03-07 10:08:43
Gina88(金币+1): 2011-03-07 23:19:16
引用回帖:
Originally posted by Gina88 at 2011-03-06 15:34:25:
ENCUT=350 eV
running on   16 nodes
distr:  one band on    1 nodes,   16 groups
vasp.5.2.2 15Apr09 complex
POSCAR found :  2 types and   24 ions
LDA part: xc-table for Ceperly-Alder, stan ...

在INCAR 里设置 NELECT=90 试试
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2楼2011-03-07 09:05:29
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fzuvivi

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zzy870720z(金币+1): 谢谢提示 2011-03-07 10:08:51
Gina88(金币+1): 2011-03-07 23:19:35
应该是没有编译好！改下makefile里的优化级别，设低一点。
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3楼2011-03-07 09:19:56
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Gina88

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引用回帖:
Originally posted by fzuvivi at 2011-03-07 09:19:56:
应该是没有编译好！改下makefile里的优化级别，设低一点。

我在超算中心计算的。
编译不是装VASP的时候就应该弄好的吗？

有了4个输入文件，自己运行程序的时候还要编译吗？
那该怎么将精度调低呢？
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4楼2011-03-07 23:22:44
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fzuvivi

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zzy870720z(金币+1): 谢谢提示 2011-03-09 09:15:12
Gina88(金币+1): 2011-03-09 22:20:34
引用回帖:
Originally posted by Gina88 at 2011-03-07 23:22:44:
我在超算中心计算的。
编译不是装VASP的时候就应该弄好的吗？

有了4个输入文件，自己运行程序的时候还要编译吗？
那该怎么将精度调低呢？

就是编译vasp时，修改makefile中的"OFLAG= -O1"(降低优化等级)
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5楼2011-03-09 08:42:34
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deligent

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Gina88(金币+1): 2011-03-27 17:56:44
Gina88(金币+1): 2011-03-27 17:57:25
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6楼2011-03-14 21:17:49
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deligent

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zzy870720z(金币+1): 谢谢提示 2011-03-15 08:33:31
cenwanglai(金币+2): 谢谢回复，呵呵。欢迎多发原创贴。 2011-03-16 07:34:31
Gina88(金币+1): 2011-03-27 17:57:09
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7楼2011-03-14 21:20:40
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