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[交流] 【求助】Vasp菜鳥(niǎo)問(wèn)問(wèn)下面的問(wèn)題怎么解決��？

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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FORTRAN STOP

real 31m58.315s
user 0m0.060s
sys 0m0.092s

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1樓 2011-03-06 15:34:25

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deligent

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zzy870720z(金幣+1): 謝謝提示 2011-03-15 08:33:31
cenwanglai(金幣+2): 謝謝回復(fù)，呵呵。歡迎多發(fā)原創(chuàng)貼。 2011-03-16 07:34:31
Gina88(金幣+1): 2011-03-27 17:57:09

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7樓2011-03-14 21:20:40

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zzy870720z(金幣+1): 謝謝提示 2011-03-07 10:08:43
Gina88(金幣+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 里設(shè)置 NELECT=90 試試

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2樓2011-03-07 09:05:29

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zzy870720z(金幣+1): 謝謝提示 2011-03-07 10:08:51
Gina88(金幣+1): 2011-03-07 23:19:35

應(yīng)該是沒(méi)有編譯好！改下makefile里的優(yōu)化級(jí)別，設(shè)低一點(diǎn)。

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3樓2011-03-07 09:19:56

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Gina88

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Originally posted by fzuvivi at 2011-03-07 09:19:56:
應(yīng)該是沒(méi)有編譯好！改下makefile里的優(yōu)化級(jí)別，設(shè)低一點(diǎn)。

我在超算中心計(jì)算的。
編譯不是裝VASP的時(shí)候就應(yīng)該弄好的嗎？

有了4個(gè)輸入文件，自己運(yùn)行程序的時(shí)候還要編譯嗎？
那該怎么將精度調(diào)低呢？

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4樓2011-03-07 23:22:44

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