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405963512

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[交流] 【求助】vasp 优化出现的怪结果？

大家好，我优化的时候，出现如下现象，我粘贴一下自己的INCAR
SYSTEM=MAKXUS
ENCUT=400
ISTART=1;ICHARG=2
EDIFF=0.001;EDIFFG=-0.03
#GGA=PE;VOSKOWN=1!(EX FUNCTION)
PREC=Accurate
#ISPIN=2
ISMEAR=-5
#SIGMA=0.2!(DOS=-5,BAND=0)
LREAL=AUTO;IALGO=48
NSW=60;IBRION=2;ISIF=2
#LORBIT=11
#RWIGS=

#NBANDS=?(BAND STUCTURE)

#NSW=60;IBRION=5;NFREE=2;POTIM=0.005!(Freq)

我优化的是分子体系，原子90几个，大小是没问题的，但是优化后提示系统关机，但是没有，这个情况上次也出现过，请大家见过的帮忙看看，我贴下自己优化的后几段：
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.590814161357E+03 -0.59081E+03 0.00000E+00 193 0.000E+00 0.279E-05
RMM: 2 -0.590814161357E+03 -0.80763E-09 0.00000E+00 193 0.000E+00
  36 F= -.59081416E+03 E0= -.59081416E+03  d E =-.563922E-03
curvature: 0.00 expect dE=-0.556E-08 dE for cont linesearch -0.151E-09
ZBRENT: bisectioning
opt : 0.3413  next Energy=  -590.814161 (dE=-0.564E-03)
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.590814161356E+03 -0.59081E+03 0.00000E+00 192 0.000E+00 0.281E-05
RMM: 2 -0.590814161355E+03 0.10696E-08 0.00000E+00 191 0.000E+00
  37 F= -.59081416E+03 E0= -.59081416E+03  d E =-.563919E-03
curvature: 0.00 expect dE=-0.278E-08 dE for cont linesearch -0.755E-10
ZBRENT:  can not reach accuracy
opt : 0.0000  next Energy=    0.000000 (dE= 0.591E+03)
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.590813667064E+03 -0.59081E+03 -0.15873E-01  3952 0.888E-01 0.710E-02
RMM: 2 -0.590813544923E+03 0.12214E-03 -0.19604E-03  2228 0.162E-01
  38 F= -.59081354E+03 E0= -.59081354E+03  d E =0.525125E-04
curvature: 0.00 expect dE= 0.116-320 dE for cont linesearch  0.623-321
ZBRENT: fatal internal in brackting
      system-shutdown; contact gK immediately
请大家一定帮忙,谢谢了！

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1楼 2009-12-06 21:16:07

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ice_rain

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405963512(金币+2,VIP+0):在帮我看下力的收敛好么 12-7 09:14

当碰到这个问题的时候你可以先google一下啊，具体错误说明http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.869

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2楼2009-12-06 21:31:02

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405963512

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引用回帖:

Originally posted by ice_rain at 2009-12-6 21:31:
当碰到这个问题的时候你可以先google一下啊，具体错误说明http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.869

我的力收敛情况如下
POSITION                                     TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
   5.41794    4.84523    1.44620       0.008125    -0.011742    0.000000
   7.30339    3.22551    1.44620       0.010039    -0.003617    0.000000
   6.78152    0.75460    1.44620       0.004684    -0.002563    0.000000
   4.37081    0.04476    1.44620       -0.000137    0.010165    0.000000
   2.59781    1.79874    1.44620       -0.004722    -0.003411    0.000000
   4.47366    14.10237    4.33860       -0.008125    0.011742    0.000000
   2.58821    15.72209    4.33860       -0.010039    0.003617    0.000000
   3.11008    18.19300    4.33860       -0.004684    0.002563    0.000000
   5.52079    18.90284    4.33860       0.000137    -0.010165    0.000000
   7.29379    17.14886    4.33860       0.004722    0.003411    0.000000
   4.47366    14.31903    1.44620       -0.008125    -0.011742    0.000000
   2.58821    12.69931    1.44620       -0.010039    -0.003617    0.000000
   3.11008    10.22840    1.44620       -0.004684    -0.002563    0.000000
   5.52079    9.51856    1.44620       0.000137    0.010165    0.000000
   7.29379    11.27254    1.44620       0.004722    -0.003411    0.000000
   5.41794    4.62857    4.33860       0.008125    0.011742    0.000000
   7.30339    6.24829    4.33860       0.010039    0.003617    0.000000
   6.78152    8.71920    4.33860       0.004684    0.002563    0.000000
   4.37081    9.42904    4.33860       -0.000137    -0.010165    0.000000
   2.59781    7.67506    4.33860       -0.004722    0.003411    0.000000
   1.22443    6.02923    1.44620       0.000847    -0.003577    0.000000
   1.47729    7.39515    1.44620       -0.012455    -0.005622    0.000000
   0.48084    8.36531    1.44620       -0.020085    -0.000945    0.000000
   9.03931    7.96398    1.44620       -0.002280    0.007364    0.000000
   8.73378    6.60715    1.44620       0.009239    0.020771    0.000000
   9.77120    5.68447    1.44620       0.009014    -0.008005    0.000000
   5.23304    3.77136    1.44620       0.004870    0.005081    0.000000
   6.27812    2.85944    1.44620       0.006596    -0.005092    0.000000
   5.98447    1.49622    1.44620       -0.020614    -0.002246    0.000000
   4.64819    1.09845    1.44620       0.023668    -0.021861    0.000000
   3.65341    2.06665    1.44620       0.002473    0.000422    0.000000
   8.66717    12.91837    4.33860       -0.000847    0.003577    0.000000
   8.41431    11.55245    4.33860       0.012455    0.005622    0.000000
   9.41076    10.58229    4.33860       0.020085    0.000945    0.000000
   0.85229    10.98362    4.33860       0.002280    -0.007364    0.000000
   1.15782    12.34045    4.33860       -0.009239    -0.020771    0.000000
   0.12040    13.26313    4.33860       -0.009014    0.008005    0.000000
   4.65856    15.17624    4.33860       -0.004870    -0.005081    0.000000
   3.61348    16.08816    4.33860       -0.006596    0.005092    0.000000
   3.90713    17.45138    4.33860       0.020614    0.002246    0.000000
   5.24341    17.84915    4.33860       -0.023668    0.021861    0.000000
   6.23819    16.88095    4.33860       -0.002473    -0.000422    0.000000
   8.66717    15.50302    1.44620       -0.000847    -0.003577    0.000000
   8.41431    16.86895    1.44620       0.012455    -0.005622    0.000000
   9.41076    17.83911    1.44620       0.020085    -0.000945    0.000000
   0.85229    17.43778    1.44620       0.002280    0.007364    0.000000
   1.15782    16.08095    1.44620       -0.009239    0.020771    0.000000
   0.12040    15.15827    1.44620       -0.009014    -0.008005    0.000000
   4.65856    13.24516    1.44620       -0.004870    0.005081    0.000000
   3.61348    12.33324    1.44620       -0.006596    -0.005092    0.000000
   3.90713    10.97002    1.44620       0.020614    -0.002246    0.000000
   5.24341    10.57225    1.44620       -0.023668    -0.021861    0.000000
   6.23819    11.54045    1.44620       -0.002473    0.000422    0.000000
   1.22443    3.44457    4.33860       0.000847    0.003577    0.000000
   1.47729    2.07865    4.33860       -0.012455    0.005622    0.000000
   0.48084    1.10849    4.33860       -0.020085    0.000945    0.000000
   9.03931    1.50982    4.33860       -0.002280    -0.007364    0.000000
   8.73378    2.86665    4.33860       0.009239    -0.020771    0.000000
   9.77120    3.78933    4.33860       0.009014    0.008005    0.000000
   5.23304    5.70244    4.33860       0.004870    -0.005081    0.000000
   6.27812    6.61436    4.33860       0.006596    0.005092    0.000000
   5.98447    7.97758    4.33860       -0.020614    0.002246    0.000000
   4.64819    8.37535    4.33860       0.023668    0.021861    0.000000
   3.65341    7.40715    4.33860       0.002473    -0.000422    0.000000
   3.93460    3.38812    1.44620       0.001543    0.015155    0.000000
   5.95700    15.55947    4.33860       -0.001543    -0.015155    0.000000
   5.95700    12.86192    1.44620       -0.001543    0.015155    0.000000
   3.93460    6.08568    4.33860       0.001543    -0.015155    0.000000
   2.77597    7.84993    1.44620       0.012848    0.002501    0.000000
   0.77069    9.69524    1.44620       0.001397    0.007001    0.000000
   8.04771    8.88747    1.44620       -0.001312    -0.000010    0.000000
   7.43260    6.21447    1.44620       -0.035128    -0.007795    0.000000
   9.40770    4.36149    1.44620       -0.009464    0.004994    0.000000
   7.11563    11.09767    4.33860       -0.012848    -0.002501    0.000000
   9.12091    9.25236    4.33860       -0.001397    -0.007001    0.000000
   1.84389    10.06013    4.33860       0.001312    0.000010    0.000000
   2.45900    12.73312    4.33860       0.035128    0.007795    0.000000
   0.48390    14.58611    4.33860       0.009464    -0.004994    0.000000
   7.11563    17.32373    1.44620       -0.012848    0.002501    0.000000
   9.12091    0.22144    1.44620       -0.001397    0.007001    0.000000
   1.84389    18.36127    1.44620       0.001312    -0.000010    0.000000
   2.45900    15.68827    1.44620       0.035128    -0.007795    0.000000
   0.48390    13.83529    1.44620       0.009464    0.004994    0.000000
   2.77597    1.62387    4.33860       0.012848    -0.002501    0.000000
   0.77069    18.72616    4.33860       0.001397    -0.007001    0.000000
   8.04771    0.58633    4.33860       -0.001312    0.000010    0.000000
   7.43260    3.25932    4.33860       -0.035128    0.007795    0.000000
   9.40770    5.11231    4.33860       -0.009464    -0.004994    0.000000
   2.55803    4.69720    1.44620       -0.008335    0.006866    0.000000
   7.33357    14.25040    4.33860       0.008335    -0.006866    0.000000
   7.33357    14.17100    1.44620       0.008335    0.006866    0.000000
   2.55803    4.77660    4.33860       -0.008335    -0.006866    0.000000
-----------------------------------------------------------------------------------
total drift:                               0.000000    0.000000    0.000000
请大家帮忙看一下，我这个体系力收敛了么，看哪个位置？
谢谢

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3楼2009-12-07 09:15:10

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