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Gina88

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8Â¥: Originally posted by hezhu at 2011-10-19 23:19:43:
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11Â¥2011-10-21 10:26:14
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Gina88

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7Â¥: Originally posted by ºØÒÇ at 2011-10-19 19:28:51:
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|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      Your highest band is occupied at some k-points! Unless you are         |
|      performing a calculation for an insulator or semiconductor, without    |
|      unoccupied bands, you have included TOO FEW BANDS!! Please increase    |
|      the parameter NBANDS in file 'INCAR' to ensure that the highest band   |
|      is unoccupied at all k-points. It is always recommended to             |
|      include a few unoccupied bands to accelerate the convergence of        |
|      molecular dynamics runs (even for insulators or semiconductors).       |
|      Because the presence of unoccupied bands improves wavefunction         |
|      prediction, and helps to suppress 'band-crossings.'                    |
|                                                                             |
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12Â¥2011-10-21 10:30:06
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Gina88

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9Â¥: Originally posted by liuhuimeiwoo at 2011-10-20 22:03:54:
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13Â¥2011-10-21 10:32:38
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Gina88(½ð±Ò+1): 2011-10-22 14:45:54
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11Â¥: Originally posted by Gina88 at 2011-10-21 10:26:14:
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14Â¥2011-10-21 14:56:57
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Gina88

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15Â¥2011-10-22 09:15:45
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Gina88(½ð±Ò+1): 2011-10-22 14:46:08
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15Â¥: Originally posted by Gina88 at 2011-10-22 09:15:45:
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16Â¥2011-10-22 11:27:19
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Gina88

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16Â¥: Originally posted by ºØÒÇ at 2011-10-22 11:27:19:
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16Â¥: Originally posted by ºØÒÇ at 2011-10-22 11:27:19:
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