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kgdu

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Originally posted by gump_813276 at 2010-06-10 12:24:16:
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only algorithm which works with the over band distribution is the RMM-DIIS iterative matrix diagonalization (IALGO=48)£¬ÓÃIALGO=48ʱ¶ÔÓÚÓÐЩÌåϵÿ¸öÀë×Ó²½¶¼²»ÊÕÁ²£¬ÕâʱӦ¸ÃÔõôµ÷½Ú²ÎÊýʹÕâÊÕÁ²£¬ÕâÑù²ÅÄÜÓÖ¿ìÓֺð¡¡£
21Â¥2010-06-10 20:46:36
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cenwanglai(½ð±Ò+2):лл»Ø¸´£¡Ð»Ð»²ÎÓëÌÖÂÛ£¡ 2010-06-10 23:10:19
Ŷ¡£ÓÃIALGO=48ÊÇÕ𵴵ıȽ϶àһЩ...
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Originally posted by kgdu at 2010-06-10 20:46:36:

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only algorithm which works with the over band distribution is the RMM-DIIS iterative matrix diagonalization (IALGO=48)£¬ÓÃIALGO=48ʱ¶ÔÓÚÓÐЩÌåϵÿ¸öÀë×Ó²½¶¼²»ÊÕÁ²£¬ÕâʱӦ¸ÃÔõôµ÷½Ú ...

22Â¥2010-06-10 21:21:43
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cenwanglai

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Originally posted by gump_813276 at 2010-06-10 12:24:16:
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gump_813276

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cenwanglai(½ð±Ò+1):»¶Ó­ÌÖÂÛ! 2010-06-11 17:35:17
ÌÖÂÛÒ»ÏÂICHARG=12

ICHARG=12: Non-selfconsistent calculations for a superposition of atomic charge densities. This is in the spirit of the non-selfconsistent Harris-Foulkes functional. The stress and the forces calculated by VASP are correct, and it is absolutely possible to perform an ab-initio MD for the non-selfconsistent Harris-Foulkes functional (see section 7.3).

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24Â¥2010-06-11 12:09:09
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cenwanglai

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Originally posted by gump_813276 at 2010-06-11 12:09:09:
ÌÖÂÛÒ»ÏÂICHARG=12

ICHARG=12: Non-selfconsistent calculations for a superposition of atomic charge densities. This is in the spirit of the non-selfconsistent Harris-Foulkes functional. The stress ...

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cenwanglai

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26Â¥2010-06-21 15:26:17
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lugang911

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"After a run the file SUMMARY.fcc contains the energy for different lattice parameters. The total energy can be fitted to some equation of states to obtain the equilibrium volume, the bulk-modulus and so on. Using the script and the parameter files given above a simple energy-volume calculation is possible.¡°
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cenwanglai

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Originally posted by lugang911 at 2010-06-22 10:05:26:
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"After a run the file SUMMARY.fcc contains the energy for different lattice parameters. The total energy can be fitted to some equation of  ...

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sunyang1988

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cenwanglai(½ð±Ò+2):¹ÄÀøÐ³淢Ìù. 2010-06-27 23:26:16
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