wangzg9292

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專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

[交流] 【求助成功】vasp 計算出錯已有2人參與

計算體系的時候出現(xiàn)
WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Ceperly-Alder, standard interpolation

VERY BAD NEWS! internal error in subroutine IBZKPT:
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    96
Reciprocal lattice and k-lattice belong to different class of lattices.    96

  VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    96

VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    96
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...          1
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)

hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
  hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star

我的KPOINTS
Auto-generation
0
Gamma
2  1  2
0  0  0
若是把KPOINTS里面的改為2  2  2或者其他的主要是相等的就不會出現(xiàn)VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    96
的K點報錯，但是還會出現(xiàn)
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
，若是把INCAR里面設(shè)置了ISYM=0就不會出現(xiàn)
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
這樣的錯誤了，但是，如果把對稱性改了，會不會計算結(jié)果很離譜��？期待高手
我的POSCAR
SYSTEM
1.0
   0.000000000000000    6.564499999999999    3.744350000000001
   4.389100000000000    0.000000000000000    3.744350000000000
   4.389100000000000    6.564500000000000    0.000000000000000
16  4  2
Direct
  0.3791999962413683  -0.3817999962484464 0.1587999913608656
  0.3002000027336180  -0.0520000034011902 0.0470000035129490
-0.3817999962484464 0.3791999962413683  -0.1561999913537875
-0.0520000034011902 0.3002000027336180  -0.2952000028453767
  0.1587999913608656  -0.1561999913537875 0.3791999962413684
  0.0470000035129489  -0.2952000028453767 0.3002000027336180
-0.1561999913537875 0.1587999913608656  -0.3817999962484465
-0.2952000028453767 0.0470000035129490  -0.0520000034011902
-0.1291999962413683 0.6317999962484464 0.0912000086391345
-0.0502000027336180 0.3020000034011902 0.2029999964870511
  0.6317999962484464  -0.1291999962413684 0.4061999913537875
  0.3020000034011902  -0.0502000027336180 0.5452000028453768
  0.0912000086391345 0.4061999913537875  -0.1291999962413683
  0.2029999964870511 0.5452000028453767  -0.0502000027336180
  0.4061999913537874 0.0912000086391344 0.6317999962484465
  0.5452000028453767 0.2029999964870509 0.3020000034011903
  0.2240000069141388  -0.2240000069141388 0.2240000069141388
-0.2240000069141388 0.2240000069141388  -0.2240000069141388
  0.0259999930858612 0.4740000069141387 0.0259999930858612
  0.4740000069141387 0.0259999930858612 0.4740000069141388
  0.0000000000000000 0.0000000000000000 0.0000000000000000
  0.2500000000000000 0.2500000000000000 0.2500000000000000
但是計算的OSZICAR是可以的，顯示正常，還有就是要是提交后臺運行的話，他會自動終止，出現(xiàn)：    N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.284985510380E+03 0.28499E+03 -0.13981E+04 328 0.151E+03
p0_30267:  p4_error: interrupt SIGx: 1
要是不提交后臺運行，不會出現(xiàn)這樣的錯誤。這事為什么��？期待高手回答

[ Last edited by zzy870720z on 2011-4-28 at 12:49 ]

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1樓 2010-05-05 09:14:05

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wangzg9292

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引用回帖:

Originally posted by luxia0210 at 2010-05-05 17:10:59:

呵呵，可能你沒弄明白，我仔細的計算了一下你的晶格常數(shù) a:b=7:5,你可以設(shè)置KPOINTS里面的結(jié)果為：4x5x4。這次肯定沒有問題了

謝謝您，不過問題還是沒有解決！

贊一下

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5樓2010-05-05 19:09:58

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查看全部 10 個回答

luxia0210

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★
wangzg9292(金幣+1):感謝交流 2010-05-05 15:02:35
hometownlove(金幣+1):謝謝交流 2010-05-05 16:11:13

遇到過同樣的問題，呵呵，你的問題就是正空間到倒空間的轉(zhuǎn)變沒有弄明白，有一個倒數(shù)關(guān)系，你的K點應(yīng)該是1x2x1,or 2x4x2這樣的形式。

贊一下(1人)

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潛心百年，為求一��！

2樓2010-05-05 12:29:52

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wangzg9292

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引用回帖:

Originally posted by luxia0210 at 2010-05-05 12:29:52:
遇到過同樣的問題，呵呵，你的問題就是正空間到倒空間的轉(zhuǎn)變沒有弄明白，有一個倒數(shù)關(guān)系，你的K點應(yīng)該是1x2x1,or 2x4x2這樣的形式。

樓上的，謝謝你，可是晶格的倒數(shù)之比應(yīng)該是2x1x2吧？

贊一下

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3樓2010-05-05 15:02:20

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luxia0210

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wangzg9292(金幣+1):感謝交流 2010-05-06 09:30:53

引用回帖:

Originally posted by wangzg9292 at 2010-05-05 15:02:20:

樓上的，謝謝你，可是晶格的倒數(shù)之比應(yīng)該是2x1x2吧？

呵呵，可能你沒弄明白，我仔細的計算了一下你的晶格常數(shù) a:b=7:5,你可以設(shè)置KPOINTS里面的結(jié)果為：4x5x4。這次肯定沒有問題了

贊一下

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潛心百年，為求一��！

4樓2010-05-05 17:10:59

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