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2Â¥: Originally posted by zsl_321123 at 2012-05-22 09:55:48
vasp5.2¼ÆËã¿ÉÒÔÖ±½Ó¼ÆË㵯ÐÔ³£Êý¡£

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liliangfang: ½ð±Ò+2, ллָ½Ì 2012-05-22 10:02:54
fanarsenal: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú 2012-05-25 16:57:39
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2Â¥2012-05-22 09:55:48
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fanarsenal

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2Â¥: Originally posted by zsl_321123 at 2012-05-22 09:55:48:
vasp5.2¼ÆËã¿ÉÒÔÖ±½Ó¼ÆË㵯ÐÔ³£Êý¡£

¹Ø¼ü²ÎÊý:  ½«IBRION=6£»ISIF=3£»NFREE=4£»

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3Â¥2012-05-22 17:38:26
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fanarsenal: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú 2012-05-25 16:57:46
Diamond:

INCAR:

SYSTEM = diamond
PREC = Accurate
ENCUT = 600.0
EDIFF = 1e-6
ISMEAR = 0
SIGMA = 0.05
POTIM = 0.100
LCHARG = FALSE
LWAVE = FALSE
IBRION=6
ISIF=3
NFREE=4
EDIFFG = 1e-5
EDIFFG = -0.001


OUTCAR

92772  TOTAL ELASTIC MODULI (kBar)
92773  Direction    XX          YY          ZZ          XY          YZ          ZX
92774  --------------------------------------------------------------------------------
92775  XX       10542.0731   1253.9340   1253.8826    -33.2003      0.0000      0.0000
92776  YY        1253.9340  10542.0731   1253.8826    -33.2003      0.0000      0.0000
92777  ZZ        1253.8826   1253.8826  10542.0889     -4.3655      0.0000      0.0000
92778  XY         -33.2003    -33.2003     -4.3655   5633.1588      0.0000      0.0000
92779  YZ           0.0000      0.0000      0.0000      0.0000   5633.9957    -11.1251
92780  ZX           0.0000      0.0000      0.0000      0.0000    -11.1251   5633.9957
92781  --------------------------------------------------------------------------------


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