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wx2002

金虫 (小有名气)

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虫号: 1054944
注册: 2010-07-10
专业: 动力学与控制

[求助] VASP计算中的收敛问题已有2人参与

大家好，刚接触vasp，在优化计算过程中EDIFF = 1E-5 DIFFG = -0.01，计算结果：个别原子的力还大于0.01（加粗）就结束，并显示reached required accuracy - stopping structural energy minimisation，请各位帮忙看看这样算收敛吗？谢谢！
附：部分OUTCAR文件如下：
POSITION                                     TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
   0.90750    31.80551    11.37586       0.000000    0.005556    -0.002522
   0.90750    31.80551    8.62414       0.000000    0.005556    0.002522
   2.72250    28.35675    11.24081       0.000000    -0.004307    -0.000664
   2.72250    28.35675    8.75919       0.000000    -0.004307    0.000664
   0.90750    25.20668    11.23858       0.000000    0.002905    -0.000085
   0.90750    25.20668    8.76142       0.000000    0.002905    0.000085
   2.72250    22.08958    11.23596       0.000000    -0.000918    -0.003625
   2.72250    22.08958    8.76404       0.000000    -0.000918    0.003625
   0.90750    18.95501    11.23582       0.000000    -0.010559  0.000201
   0.90750    18.95501    8.76418       0.000000 -0.010559    -0.000201
   2.72250    15.81918    11.24221       0.000000    -0.002131    -0.003421
   2.72250    15.81918    8.75779       0.000000    -0.002131    0.003421
   0.90750    12.70447    11.22597       0.000000    -0.002046    -0.001306
   0.90750    12.70447    8.77403       0.000000    -0.002046    0.001306
   2.72250    9.43461    11.40398       0.000000    0.000165    0.002577
   2.72250    9.43461    8.59602       0.000000    0.000165    -0.002577
   0.90750    8.27569    7.98606       0.000000    0.003395    -0.008014
   0.90750    8.27569    12.01394       0.000000    0.003395    0.008014
   2.72250    11.63142    7.72681       0.000000    -0.002153    0.005150
   2.72250    11.63142    12.27319       0.000000    -0.002153    -0.005150
   0.90750    14.78375    12.35156       0.000000    0.002137    -0.000243
   0.90750    14.78375    7.64844       0.000000    0.002137    0.000243
   2.72250    17.91586    12.33733       0.000000    -0.004850    0.000863
   2.72250    17.91586    7.66267       0.000000    -0.004850    -0.000863
   0.90750    21.04569    12.33349       0.000000    -0.003224    -0.000482
   0.90750    21.04569    7.66651       0.000000    -0.003224    0.000482
   2.72250    24.17521    12.34543       0.000000    0.002391    -0.003163
   2.72250    24.17521    7.65457       0.000000    0.002391    0.003163
   0.90750    27.30607    12.33606       0.000000     0.012461    -0.001606
   0.90750    27.30607    7.66394       0.000000     0.012461    0.001606
   2.72250    30.49453    12.27411       0.000000    0.001179 -0.017694
  2.72250    30.49453    7.72589       0.000000    0.001179     0.017694
-----------------------------------------------------------------------------------
total drift:                               0.000000    -0.034066    -0.000001

  。。。。。。。。。

reached required accuracy - stopping structural energy minimisation
writing wavefunctions
。。。。。。。。。。

[ Last edited by wx2002 on 2013-11-29 at 19:55 ]

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