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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » GW准粒子计算出错
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MR.L.413

新虫 (小有名气)

[求助] GW准粒子计算出错 已有1人参与

我之前用PBE泛函算一个体系，带隙比实验值少了1eV左右，一直想计算出准确的带隙来，HSE06算过，但增加0.4eV左右，现在使用GW计算，由于是个石墨烯纳米带，我使用了超胞来算，算出WAVEDER后算GW0总是出错，还望有经验的前辈指点一下.下面是错误提示：
LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR  C  O
POSCAR found :  2 types and      30 ions
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
calculate exact exchange contribution
the WAVEDER file was read successfully
energies w=
   0.00   0.00   0.25   0.00   0.51   0.00   0.76   0.00   1.01   0.00
   1.26   0.00   1.51   0.00   1.76   0.00   2.00   0.00   2.25   0.00
   2.49   0.00   2.74   0.00   2.98   0.00   3.21   0.00   3.45   0.00
   3.68   0.00   3.91   0.00   4.14   0.00   4.37   0.00   4.60   0.00
   4.82   0.00   5.04   0.00   5.27   0.00   5.48   0.00   5.70   0.00
   5.92   0.00   6.13   0.00   6.35   0.00   6.56   0.00   6.77   0.00
   6.98   0.00   7.19   0.00   7.40   0.00   7.61   0.00   7.82   0.00
   8.03   0.00   8.24   0.00   8.45   0.00   8.66   0.00   8.87   0.00
   9.09   0.00   9.30   0.00   9.52   0.00   9.74   0.00   9.96   0.00
  10.18   0.00  10.40   0.00  10.63   0.00  10.86   0.00  11.10   0.00
  11.34   0.00  11.58   0.00  11.83   0.00  12.09   0.00  12.35   0.00
  12.61   0.00  12.88   0.00  13.16   0.00  13.45   0.00  13.75   0.00
  14.05   0.00  14.37   0.00  14.70   0.00  15.04   0.00  15.39   0.00
  15.76   0.00  16.14   0.00  16.54   0.00  16.95   0.00  17.39   0.00
  17.85   0.00  18.33   0.00  18.84   0.00  19.38   0.00  19.96   0.00
  20.57   0.00  21.21   0.00  21.91   0.00  22.65   0.00  23.46   0.00
  24.32   0.00  25.26   0.00  26.28   0.00  27.39   0.00  28.62   0.00
  29.96   0.00  31.46   0.00  33.13   0.00  35.00   0.00  37.11   0.00
  39.52   0.00  42.28   0.00  45.50   0.00  49.27   0.00  53.77   0.00
  59.22   0.00
responsefunction array rank=****
LDA part: xc-table for Pade appr. of Perdew
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
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1楼 2016-01-07 09:36:23
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y1ding

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感谢参与，应助指数 +1
MR.L.413: 金币+30, ★有帮助 2016-01-07 15:44:38
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000

你检查一下 Gamma点（0 0 0）是否包含在计算的KPOINT里面
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3楼2016-01-07 15:37:04
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MR.L.413

新虫 (小有名气)
金币可以追加，但求一解

发自小木虫IOS客户端
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2楼2016-01-07 14:55:22
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MR.L.413

新虫 (小有名气)
引用回帖:
3楼: Originally posted by y1ding at 2016-01-07 15:37:04
internal error in KPOINT_IN_FULL_GRID: can not find   0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000

你检查一下 Gamma点（0 0 0）是否包含在计算的KPOINT里面

我计算的是纳米带，用4*1*1来算的，不知道G点加入了没有耶，还望指教

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4楼2016-01-07 15:44:15
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y1ding

铁杆木虫 (著名写手)
引用回帖:
4楼: Originally posted by MR.L.413 at 2016-01-07 15:44:15
我计算的是纳米带，用4*1*1来算的，不知道G点加入了没有耶，还望指教
...

VASP看OUTCAR文件里面
列出你的k点

4*1*1 取决与你是 G还是M的
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5楼2016-01-07 19:05:49
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