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cenwanglai

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CeO2:
GGA+pw91
ENMAX: Ce 300, O 400
INCAR:
ENCUT = 400 ~ 600
ISMEAR = 0
VOSKOWN = 1
PREC = Accurate

POSCAR:
5.411
1  0.0  0.0
0.0 1.0 0.0
0.0 0.0 1.0
*****
***12Ô­×Ó×ø±ê***

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[ Last edited by cenwanglai on 2012-10-5 at 09:39 ]
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cenwanglai

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ÒýÓûØÌû:
8Â¥: Originally posted by huangll99 at 2012-10-07 15:09:04
VOSKOWN = 1  Õâ¸ö±êÇ©ÊǸÉʲôÓõģ¿

ÊÖ²áÖÐÓн»´ú£º

it is desirable to use this interpolation whenever the PW91 functional is applied.
9Â¥2012-10-07 15:58:22
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newton3915

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2Â¥2012-10-05 07:26:05
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future_wl

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cenwanglai: ½ð±Ò+5, ·Ç³£¸Ðл~¡£ÊÇCeO2½á¹¹¡£ENMAX: O 400, Ce 300. 2012-10-05 09:41:58
xueht987: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2012-10-07 08:53:16
ÎÒÒÔǰÓöµ½¹ý£¬ºÃÏñÊÇÄãǰ¼¸¸öcutoffÖµµÍÓÚĬÈÏÖµµÄÔ­ÒòÔì³ÉµÄ£¬Äã¿ÉÒÔ´Ó450×óÓÒ¿ªÊ¼È¡ÖµÔÙ²âÊÔÒ»ÏÂ
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3Â¥2012-10-05 08:41:00
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mink

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cenwanglai: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú, POSCARÓõÄÊÇMSµ¼ÈëµÄ½á¹¹£¬¾§¸ñ³£ÊýÓÃʵÑéÖµ5.411. 2012-10-05 09:43:45
xueht987: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2012-10-07 08:53:25
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