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bnliu

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ellsaking(½ð±Ò+2):ллָµ¼~ 2010-12-01 18:32:01
mazuju028(½ð±Ò+1):лл½»Á÷ 2010-12-01 18:34:02
ISMEARÊǼÓËÙµç×Ó²½ÊÕÁ²µÄÒ»ÖÖ´¦Àí·½·¨¡£¿´¿´manual£¬ºÍºîÖù·åÀÏʦµÄ½Ì³Ì¡£
2Â¥2010-12-01 17:46:11
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whw19850730

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zzy870720z(½ð±Ò+2):ллָ½Ì 2010-12-03 20:36:12
ISMEARÊǾö¶¨µç×ÓÔÚ·ÑÃ×Ãæ¸½½üÔõôÌî³äµÄ£¬µç×ÓµÄÌî³ä¾ö¶¨×ÜÄÜÁ¿£¬×ÜÄÜÁ¿¶ÔÎ»ÒÆµÄµ¼ÊýÊÇÔ­×ÓÊܵ½µÄÁ¦£¬½á¹¹¹»ÓÅ»¯ÊǸú¾ÝÔ­×ÓÊܵ½µÄÁ¦Ò»µãµãÓÅ»¯µÄ£¬Ö±µ½Êܵ½µÄµÄÁ¦Ð¡ÓÚÊÕÁ²Ìõ¼þ£¬ËùÒÔISMEARÔڽṹÓÅ»¯¹ý³ÌÒ²ÒªÉèÖá£
3Â¥2010-12-03 19:32:19
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kmw.8668

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zzy870720z(½ð±Ò+3):ллÏêϸָ½Ì 2010-12-03 20:39:18
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Originally posted by bnliu at 2010-12-01 17:17:36:
Ôڽṹ³ÚÔ¥µÄʱºò¿É·ñ½«ÏȲ»ÉèÖÃISMEAR£¬ÔÚ¾²Ì¬¼ÆËã¹ý³ÌÖÐÔÙÉèÖã¿Èç¹û³ÚÔ¥ºÍ¾²Ì¬¼ÆËã¶¼ÉèÖÃISMEARºÍÖ»ÔÚ¾²Ì¬¼ÆËãÖÐÉèÖÃISMEARÓÐÊ²Ã´Çø±ðÂð?

ISMEAR¾ö¶¨ÁËÈçºÎÈ·¶¨Ã¿¸ö²¨º¯ÊýµÄÕ¼ÓÐÊý £¬³ÛÔ¥¼ÆËãʱһ°ã²»ÐèÒªÕâ¸ö²ÎÊý¡£
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4Â¥2010-12-03 20:06:15
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first_yg

Òø³æ (СÓÐÃûÆø)


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Originally posted by kmw.8668 at 2010-12-03 20:06:15:

ISMEAR¾ö¶¨ÁËÈçºÎÈ·¶¨Ã¿¸ö²¨º¯ÊýµÄÕ¼ÓÐÊý £¬³ÛÔ¥¼ÆËãʱһ°ã²»ÐèÒªÕâ¸ö²ÎÊý¡£
½øÐÐÈκεľ²Ì¬¼ÆËã»ò̬ÃܶȼÆË㣬ÇÒKµãÊýÄ¿£¨´ÓIBZKPTÎļþÖжÁÈ¡£©´óÓÚ4ʱ£¬È¡ISMEAR£½£­5£»µ±ÓÉÓÚÔ­°û½Ï´ó¶øKµãÊýÄ¿½ÏÉÙ£¨Ð¡ÓÚ ...

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5Â¥2010-12-06 10:58:17
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zyg3395

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zzy870720z(½ð±Ò+1):лл½»Á÷ 2010-12-06 12:04:22
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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£¿

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6Â¥2010-12-06 11:03:57
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first_yg

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Originally posted by zyg3395 at 2010-12-06 11:03:57:


×îºÃ¶¼Ê¹Óã­5

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The linear tetrahedron method can not  be used with the KPOINTS file   |
|      (generation of strings of k-points)
7Â¥2010-12-06 11:39:10
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ÈñÀûµÄË鯬

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ustbwgs

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ellsaking(½ð±Ò+1):лл»ØÌû½»Á÷£¬»¶Ó­³£À´~ 2010-12-06 14:10:01
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Originally posted by first_yg at 2010-12-06 11:39:10:


ÓÃ-5¼ÆËãÄÜ´øÊ±³öÏÖÕâÑùµÄ´íÎóÌáʾ£º
The linear tetrahedron method can not  be used with the KPOINTS file   |
|      (generation of strings of k-points)

KµãÌ«ÉÙÁËߣ¬Äã×öÄÜ´ø»òÕß̬ÃܶÈKµãÌ«ÉÙÁËÒ²²»Ðа¡£¬¿ÉÒÔÈ¡¶àµã°¡£¬Èç¹ûÌåϵ²»ÊÇÌØ±ðÌØ±ðµÄ´óµÄ»°£¬±ÈÈçÓÐËÄÎå°Ù¸öÔ­×Ó£¬¿ÉÒÔ¶àÈ¡¼¸¸öKµã°¡£¬
9Â¥2010-12-06 14:04:33
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ustbwgs

ľ³æ (ÕýʽдÊÖ)


¡ï
zzy870720z(½ð±Ò+1):лл²¹³ä 2010-12-06 15:52:42
ÒýÓûØÌû:
Originally posted by bnliu at 2010-12-01 17:17:36:
Ôڽṹ³ÚÔ¥µÄʱºò¿É·ñ½«ÏȲ»ÉèÖÃISMEAR£¬ÔÚ¾²Ì¬¼ÆËã¹ý³ÌÖÐÔÙÉèÖã¿Èç¹û³ÚÔ¥ºÍ¾²Ì¬¼ÆËã¶¼ÉèÖÃISMEARºÍÖ»ÔÚ¾²Ì¬¼ÆËãÖÐÉèÖÃISMEARÓÐÊ²Ã´Çø±ðÂð?

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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kmw.8668

½ð³æ (ÕýʽдÊÖ)


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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
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11Â¥2010-12-07 11:36:19
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Gina88

ľ³æ (ÕýʽдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
532948Â¥: Originally posted by kmw.8668 at 2010-12-03 20:06:15
ISMEAR¾ö¶¨ÁËÈçºÎÈ·¶¨Ã¿¸ö²¨º¯ÊýµÄÕ¼ÓÐÊý £¬³ÛÔ¥¼ÆËãʱһ°ã²»ÐèÒªÕâ¸ö²ÎÊý¡£
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ÇëÎÊ£¬¶ÔÓÚ½ðÊôÌåϵ£¬Æä¾²Ì¬¼ÆËã»ò̬ÃܶȼÆË㣬ISMEARÓ¦¸Ãѡʲô£¿
12Â¥2012-10-29 09:50:28
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wangdong999

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