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Gina88

木虫 (正式写手)

1ST强帖: 1
应助: 9 (幼儿园)
金币: 3328.8
帖子: 395
在线: 113小时
虫号: 1047684

[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
FORTRAN STOP
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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
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP

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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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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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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Gina88(金币+1): 2011-03-09 22:20:34

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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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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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