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hw45888792

金虫 (正式写手)

1ST强帖: 1
应助: 5 (幼儿园)
金币: 848.5
散金: 45
红花: 3
帖子: 339
在线: 282.9小时
虫号: 711113
注册: 2009-02-28
性别: GG
专业: 理论和计算化学

[求助] Vasp5计算时能量收敛但是力未收敛

最近用Vasp5计算材料时能量收敛但是力未收敛，但是程序已经非正常停止，没有报错。查查输出结果，很明显力收敛结果没有达到程序设计的精度要求~

SYSTEM=C
IALGO=38
NELM=200
NELMIN=4
#NELMDL=-12
#ISTART=0
#ALGO=very_fast
ENCUT=500 eV
EDIFF=1E-04
ISMEAR=0
SIGMA=0.05
LREAL=Auto
ISYM=0
#ICHARG=11
#LDIAG = .FALSE.

# ! plot charge density
#LPARD = .TRUE.
#IBAND = 130
#KPUSE = 1 5
#LSEPB = .TRUE.
#LSEPK = .TRUE.

# ! change configuration
#FERWE = 159*1.0 1.0 0.0 80*0.0
#FERDO = 159*1.0 0.0 1.0 80*0.0
#SIGMA=0.2
#ISPIN=2

# ! optimize
#ISIF=2
NSW=200
#POTIM=0.2
#NSW=0
#IBRION=-1
IBRION=2
EDIFFG=-2E-02
#PREC=HIGH

# ! parallel calculation
#LPLANE = .TRUE.
#NPAR = 1
#LSCALU = .FALSE.
#NSIM = 4

PREC=normal
#PREC=accurate
#VOSKOWN = 1
#AMIX = 0.2
#BMIX = 0.00001
#AMIX_MAG = 0.8
#BMIX_MAG = 0.00001
AMIN = 0.01
#ADDGRID = .TRUE.
LORBIT=11
LVTOT=.FALSE.
LWAVE=.FALSE.
LCHARG=.FALSE.

# ! electric field
ISIF=2
LDIPOL= .TRUE.
IDIPOL = 3
DIPOL=0.5 0.5 0.5

能量收敛情况 OSZICAR

  34 F= -.46493384E+03 E0= -.46493384E+03  d E =-.275437E-03
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.464933843394E+03 -0.35655E-06 -0.13795E-07  9584 0.333E-03 0.166E-04
DAV: 2 -0.464933843477E+03 -0.82277E-07 -0.21253E-07  9520 0.206E-03 0.209E-04
DAV: 3 -0.464933843536E+03 -0.59117E-07 -0.12845E-07  9344 0.166E-03 0.244E-04
DAV: 4 -0.464933843559E+03 -0.23028E-07 -0.81577E-08  9328 0.101E-03
  35 F= -.46493384E+03 E0= -.46493384E+03  d E =-.275757E-03
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.464933843572E+03 -0.35932E-07 -0.39643E-08  9296 0.102E-03 0.340E-04
DAV: 2 -0.464933843643E+03 -0.71585E-07 -0.20924E-08  9296 0.145E-03 0.207E-04
DAV: 3 -0.464933843750E+03 -0.10676E-06 -0.16245E-08  9344 0.198E-03 0.134E-04
DAV: 4 -0.464933843920E+03 -0.16959E-06 -0.15988E-08  9392 0.303E-03
  36 F= -.46493384E+03 E0= -.46493384E+03  d E =-.276118E-03
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.464933844281E+03 -0.53144E-06 -0.24654E-08  9872 0.583E-03 0.949E-05
DAV: 2 -0.464933844357E+03 -0.75212E-07 -0.13283E-07  9344 0.127E-03 0.156E-04
DAV: 3 -0.464933844388E+03 -0.31770E-07 -0.61609E-08  9296 0.910E-04 0.152E-04
DAV: 4 -0.464933844407E+03 -0.18383E-07 -0.29497E-08  9296 0.629E-04
  37 F= -.46493384E+03 E0= -.46493384E+03  d E =-.276605E-03
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.464933844427E+03 -0.38886E-07 -0.20110E-08  9168 0.546E-04 0.146E-04
DAV: 2 -0.464933844494E+03 -0.66408E-07 -0.11981E-08  9104 0.955E-04 0.116E-04
DAV: 3 -0.464933844667E+03 -0.17298E-06 -0.84819E-09  9344 0.211E-03 0.784E-05
DAV: 4 -0.464933844772E+03 -0.10492E-06 -0.15949E-08  9328 0.129E-03
  38 F= -.46493384E+03 E0= -.46493384E+03  d E =-.276970E-03
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.464933713208E+03 0.13146E-03 -0.34073E-02 17056 0.416E-01 0.392E-02
DAV: 2 -0.464933787837E+03 -0.74630E-04 -0.12839E-03 21232 0.122E-01 0.270E-02
DAV: 3 -0.464933766243E+03 0.21594E-04 -0.77441E-05 10784 0.459E-02 0.178E-02
DAV: 4 -0.464933740376E+03 0.25867E-04 -0.18075E-05 10496 0.548E-02
  39 F= -.46493374E+03 E0= -.46493374E+03  d E =-.172574E-03

力收敛情况 OUTCAR

POSITION                                     TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
   3.87259    0.00000    11.81019       -0.001011    -0.000584    -0.005071
   3.87259    0.00000    15.78056       -0.000907    -0.000624    0.005437
   3.87259    0.00001    19.67291       -0.000535    0.000398    0.001987
   0.00000    3.87258    23.56115       -0.000635    -0.000424    0.006977
   0.00001    0.00001    27.43865       -0.001033    -0.000478    0.001794
   0.00001    0.00000    31.30913       -0.000979    -0.000453    -0.001099
   0.00004    0.00000    35.18742       -0.001639    -0.000167    0.001896
   0.00005    0.00001    39.07528       -0.001742    -0.000064    -0.003483
   0.00001    0.00000    42.96760       -0.000994    -0.000699    -0.005785
   1.93629    1.93629    13.89720       -0.001002    -0.000690    -0.026002
   1.93632    1.93631    17.74084       -0.000843    -0.000467    0.001457
   1.93628    1.93628    21.62579       -0.000903    -0.000441    0.002769
   1.93628    1.93627    25.50170       -0.000986    -0.000715    0.039299
   1.93631    1.93637    29.37454       -0.000939    -0.000329    -0.011456
   1.93628    1.93628    33.24775       -0.000575    -0.000739    0.024714
   1.93651    1.93630    37.12838       -0.003320    0.000339    -0.016740
   1.93633    1.93633    41.02242       -0.000885    -0.000296    -0.039317
   1.93628    1.93624    44.89837       -0.000809    -0.001096    0.044207
   1.93626    1.93631    10.09988       -0.001026    -0.000589    -0.007361
   0.00002    1.93619    13.88758       -0.000788    -0.001083    0.004568
   1.93632    3.87253    13.88752       -0.000842    -0.000419    0.004416
   1.93636    1.93630    11.93652       -0.000789    -0.000658    0.020234
   0.00005    1.93638    17.72468       -0.001554    -0.006511    0.008046
   1.93631    0.00005    17.72460       -0.000616    -0.001196    0.009088
   1.93632    1.93628    15.80631       -0.000673    -0.001106    -0.042441
   -0.00001    1.93608    21.62953       -0.002219    0.011238    -0.006210
   1.93582    0.00002    21.62901       0.025204    -0.002528    0.010285
   1.93631    1.93592    19.67908       -0.000685    0.024022    -0.008502
   3.87259    1.93620    25.50285       -0.000901    -0.001140    -0.027788
   1.93628    3.87256    25.50254       -0.001081    -0.000299    -0.028776
   1.93632    1.93633    23.56168       -0.000882    -0.000456    -0.029350
   0.00000    1.93666    29.37386       -0.000882    0.001231    -0.013947
   1.93627    0.00020    29.37343       -0.001090    0.000784    0.010881
   1.93631    1.93646    27.43902       -0.000951    0.000007    0.001251
   0.00009    1.93643    33.24613       -0.001376    -0.000452    0.008733
   1.93628    0.00001    33.24584       -0.000641    0.000486    0.006592
   1.93633    1.93650    31.30718       -0.000620    0.000073    0.000816
   -0.00089    1.93587    37.12002       0.035046    0.013005    0.004791
   1.93646    0.00037    37.11973       -0.007914    -0.019396    0.013525
   1.93655    1.93628    35.18825       -0.002607    0.000380    0.002711
   0.00006    1.93652    41.02948       0.000725    0.000827    0.010475
   1.93657    0.00014    41.02933       -0.000050    -0.001009    0.010019
   1.93653    1.93628    39.07398       -0.002752    0.000448    -0.006323
   0.00006    1.93607    44.91187       -0.001570    -0.002199    0.021385
   1.93632    3.87241    44.91177       -0.000506    -0.000253    0.020610
   1.93631    1.93610    42.95958       -0.000715    -0.000861    0.013848
   -0.00002    1.93633    48.59689       -0.001800    -0.001294    -0.004951
   1.93620    -0.00006    48.59584       -0.001157    0.000239    0.016697
   1.93631    1.93650    46.81020       -0.000607    -0.001024    -0.041036
   0.00003    1.93632    10.03215       -0.000737    -0.000489    0.004135
   1.93632    0.00001    10.03206       -0.000771    -0.000478    0.003263
   3.87254    3.87256    47.05237       -0.001431    -0.001276    -0.001935
   1.93623    1.93623    48.62383       -0.001006    -0.000495    -0.009332
-----------------------------------------------------------------------------------
total drift:                               0.051196    0.031033    -0.010653
--------------------------------------------------------------------------------------------------------

  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy TOTEN  =    -464.933740 eV

  energy  without entropy=    -464.933740  energy(sigma->0) =    -464.933740

d Force =-0.4530460E-04[-0.149E-03, 0.580E-04]  d Energy =-0.1043956E-03 0.591E-04
d Force = 0.1317704E+00[ 0.131E+00, 0.132E+00]  d Ewald  = 0.1317704E+00 0.931E-09

--------------------------------------------------------------------------------------------------------

POTLOK:  cpu time 0.13: real time 0.13

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