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MR.L.413

新虫 (小有名气)

应助: 23 (小学生)
金币: 114.1
散金: 216
红花: 11
帖子: 155
在线: 36小时
虫号: 2707991
注册: 2013-10-09
专业: 凝聚态物性I:结构、力学和

[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

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

MR.L.413

新虫 (小有名气)

应助: 23 (小学生)
金币: 114.1
散金: 216
红花: 11
帖子: 155
在线: 36小时
虫号: 2707991
注册: 2013-10-09
专业: 凝聚态物性I:结构、力学和

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

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

y1ding

铁杆木虫 (著名写手)

1ST强帖: 1
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注册: 2005-12-21
专业: 凝聚态物性 II ：电子结构

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
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

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

MR.L.413

新虫 (小有名气)

应助: 23 (小学生)
金币: 114.1
散金: 216
红花: 11
帖子: 155
在线: 36小时
虫号: 2707991
注册: 2013-10-09
专业: 凝聚态物性I:结构、力学和

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

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

y1ding

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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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MR.L.413

[求助] GW准粒子计算出错 已有1人参与

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MR.L.413

y1ding

【答案】应助回帖

MR.L.413

y1ding

[求助] GW准粒子计算出错已有1人参与