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nanost

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[ÇóÖú] vasp½øÐнṹÓÅ»¯£¬³öÏÖÌáʾÔõô½â¾ö ÒÑÓÐ1È˲ÎÓë

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|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      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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nanost: ½ð±Ò+2, ¡ïÓаïÖú, лл»Ø¸´ 2014-02-19 16:19:58
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