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      ALGO=A and IALGO=5X tend to fail with the tetrahedron method           |
|      (e.g. Bloechls method ISMEAR=-5 is not variational)                    |
|      please switch to IMSEAR=0-n, except for DOS calculations               |
|      For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0   |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING   
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jondan: ½ð±Ò+5, ¡ïÓаïÖú 2014-09-09 12:38:46
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5Â¥2014-09-09 09:45:32
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hy1987007

ľ³æ (ÖøÃûдÊÖ)

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please switch to IMSEAR=0-n, except for DOS calculations
2Â¥2014-05-19 09:39:23
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jondan

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by hy1987007 at 2014-05-19 09:39:23
¶¼ÓÐÌáʾÁ˰¡
please switch to IMSEAR=0-n, except for DOS calculations

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3Â¥2014-05-19 10:03:07
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hy1987007

ľ³æ (ÖøÃûдÊÖ)

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