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ellsaking(½ð±Ò+2):ллָµ¼~ 2010-12-01 18:32:01
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zzy870720z(½ð±Ò+1):лл²¹³ä 2010-12-06 15:52:42
zzy870720z(½ð±Ò+1):лл²¹³ä 2010-12-06 15:52:42
|
if we write ISMEAR in the INCAR file,even though it is the same as the defaut setting ,it could be more easy to see it in the future. The default setting is isear=1 SIGMA=0.2 generally speaking, we always set the ISMEAR=-5 in static calculation, but ,for the relaxion, we always use gaussian method, in other words, ismear=0 and an appropriate sigma value. And , the value of ismear always depends on what materials are you interested in ???? |
10Â¥2010-12-06 14:16:09
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zzy870720z(½ð±Ò+2):лл½¨Òé 2010-12-07 12:17:35
zzy870720z(½ð±Ò+2):лл½¨Òé 2010-12-07 12:17:35
|
[quote]Originally posted by first_yg at 2010-12-06 10:58:17: ÎÒÏÖÔÚÄÜ´ø¼ÆËãʹÓÃ0£¬dos¼ÆËãʹÓÃ5£¬½á¹ûÄÜ´øÍ¼ºÍdos³öÏÖÁ˺ܴóµÄÆ«²î£¬ ÇëÎÊÕâÖÖÇé¿öÏÂÎÒ¸ÃÓÃÄĸöֵĨ£¿Á½¸ö¼ÆËãÊÇ·ñ±ØÐ뽫ismearֵͳһ£¿ [/quot Èç¹ûKPOINTSÀïʹÓÃÁËtetrahedra·½·¨£¬ÍƼöÓÃISMEAR£½5¡£0±íʾÓÃGaussian smearing·½·¨£¬ÎÒÒ»°ã¶¼Êǽ«ISMEARµÄֵͳһ¡£ |
11Â¥2010-12-07 11:36:19
Gina88
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12Â¥2012-10-29 09:50:28
13Â¥2018-06-30 23:01:54













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