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gemucai
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- Ó¦Öú: 16 (СѧÉú)
- ½ð±Ò: 1774.6
- É¢½ð: 157
- ºì»¨: 4
- Ìû×Ó: 693
- ÔÚÏß: 201.7Сʱ
- ³æºÅ: 816478
- ×¢²á: 2009-07-27
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
2Â¥2012-05-31 09:46:04
gemucai
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 16 (СѧÉú)
- ½ð±Ò: 1774.6
- É¢½ð: 157
- ºì»¨: 4
- Ìû×Ó: 693
- ÔÚÏß: 201.7Сʱ
- ³æºÅ: 816478
- ×¢²á: 2009-07-27
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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ÎҰѲ¿·ÖÊÕÁ²½á¹ûÌù³öÀ´£º ¹Ì¶¨kµã±ädegauss: degauss efermi etot 0.01 -7.9121 -27.44587936 0.02 -7.7659 -27.44681480 0.03 -7.6153 -27.44800315 0.04 -7.4600 -27.44931083 0.05 -7.2994 -27.45069542 0.06 -7.1339 -27.45213457 ¿É¼û£¬degaussÔ½´ó£¬×ÜÄܺͷÑÃ×ÄÜÓз¢É¢Ç÷ÊÆ¡£ ÏÂÃæÊǹ̶¨degaussÓÅ»¯kµã kpoint efermi etot 200 -7.7659 -27.44681480 300 -7.7659 -27.44681451 100 -7.7658 -27.44681471 ÊÕÁ²µÄ£¡ [ Last edited by gemucai on 2012-5-31 at 10:04 ] |
3Â¥2012-05-31 10:03:22
gemucai
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 16 (СѧÉú)
- ½ð±Ò: 1774.6
- É¢½ð: 157
- ºì»¨: 4
- Ìû×Ó: 693
- ÔÚÏß: 201.7Сʱ
- ³æºÅ: 816478
- ×¢²á: 2009-07-27
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
4Â¥2012-05-31 16:26:45
goldenfisher
½ð³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 3
- Ó¦Öú: 55 (³õÖÐÉú)
- ¹ó±ö: 0.153
- ½ð±Ò: 5779.1
- É¢½ð: 2908
- ºì»¨: 21
- Ìû×Ó: 1552
- ÔÚÏß: 351.5Сʱ
- ³æºÅ: 117764
- ×¢²á: 2005-11-26
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
xueht987: ½ð±Ò+2, лл»ØÌû£¬¹ÄÀø½»Á÷£¡ 2012-06-01 09:28:30
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xueht987: ½ð±Ò+2, лл»ØÌû£¬¹ÄÀø½»Á÷£¡ 2012-06-01 09:28:30
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ÎÒÏëÕâÈ¡¾öÓÚÄã²ÉÓõÄsmearingµÄ·½·¨£¬Äã¿ÉÒÔÊÔÊÔ±ðµÄ·½·¨£¬µÍÎÂÏÂÒª²ÉÓÃÀä¶³·¨¹À¼ÆºÃһЩ¡£ ÔÔòÉϿ϶¨ÊÇdegaussСµãºÃ£¬ÓÈÆäÊǵ±ÆäûÓÐÕæÊµµÄÎïÀíº¬ÒåµÄʱºò¡£0.01-0.05ÊǵäÐÍÖµÁË¡£Ò»°ãÊǹ̶¨degauss²âÊÔkµãµÄÊÕÁ²ÐÔ¡£ÄãµÄ100¸öKµã£¬Ã²ËƲ»ÉÙÁË£¬ËùÒÔÊÕÁ²Õý³£¡£ |
5Â¥2012-05-31 21:43:06
gemucai
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- Ó¦Öú: 16 (СѧÉú)
- ½ð±Ò: 1774.6
- É¢½ð: 157
- ºì»¨: 4
- Ìû×Ó: 693
- ÔÚÏß: 201.7Сʱ
- ³æºÅ: 816478
- ×¢²á: 2009-07-27
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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thank you very much. µ«ÊÇÎÒÔÚ¶¨ÒåÎļþÖÐÖ»¿´µ½ÁËÕâ¸ö£º var occupations -type CHARACTER { info { 'smearing': gaussian smearing for metals requires a value for degauss 'tetrahedra' : for metals and DOS calculation (see PRB49, 16223 (1994)) Requires uniform grid of k-points, automatically generated (see below) Not suitable (because not variational) for force/optimization/dynamics calculations 'fixed' : for insulators with a gap 'from_input' : The occupation are read from input file. Presently works only with one k-point (LSDA allowed). û¿´¼ûÓÐÀä¶³·¨°¡¡£»¹Íûǰ±²´Í½Ì£¬Ê²Ã´ÊÇÀä¶³·¨¡£Ð»Ð»£¡ |
6Â¥2012-06-01 08:06:37
goldenfisher
½ð³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 3
- Ó¦Öú: 55 (³õÖÐÉú)
- ¹ó±ö: 0.153
- ½ð±Ò: 5779.1
- É¢½ð: 2908
- ºì»¨: 21
- Ìû×Ó: 1552
- ÔÚÏß: 351.5Сʱ
- ³æºÅ: 117764
- ×¢²á: 2005-11-26
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
7Â¥2012-06-01 12:17:59
souledge
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
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ר¼Ò¾Ñé: +174 - 1STÇ¿Ìû: 19
- Ó¦Öú: 303 (´óѧÉú)
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- É¢½ð: 1123
- ºì»¨: 108
- Ìû×Ó: 2814
- ÔÚÏß: 916.1Сʱ
- ³æºÅ: 941486
- ×¢²á: 2010-01-12
- רҵ: ½á¹¹ÌÕ´É
- ¹ÜϽ: µÚÒ»ÐÔÔÀí

8Â¥2012-06-01 12:24:04
gemucai
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 16 (СѧÉú)
- ½ð±Ò: 1774.6
- É¢½ð: 157
- ºì»¨: 4
- Ìû×Ó: 693
- ÔÚÏß: 201.7Сʱ
- ³æºÅ: 816478
- ×¢²á: 2009-07-27
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
9Â¥2012-06-01 14:16:55
gemucai
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 16 (СѧÉú)
- ½ð±Ò: 1774.6
- É¢½ð: 157
- ºì»¨: 4
- Ìû×Ó: 693
- ÔÚÏß: 201.7Сʱ
- ³æºÅ: 816478
- ×¢²á: 2009-07-27
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
10Â¥2012-08-16 17:00:15













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