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likai0106
½ð³æ (СÓÐÃûÆø)
- 1STÇ¿Ìû: 2
- Ó¦Öú: 38 (СѧÉú)
- ½ð±Ò: 1352.4
- Ìû×Ó: 233
- ÔÚÏß: 68.5Сʱ
- ³æºÅ: 634278
- ×¢²á: 2008-10-23
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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lgxyz(½ð±Ò+5): 2011-11-18 14:29:28
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-18 23:07:26
lgxyz(½ð±Ò+5): 2011-11-18 14:29:28
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-18 23:07:26
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2Â¥2011-11-18 13:51:41
lgxyz
ͳæ (ÕýʽдÊÖ)
- Ó¦Öú: 6 (Ó×¶ùÔ°)
- ½ð±Ò: 54.6
- É¢½ð: 66
- ºì»¨: 8
- Ìû×Ó: 528
- ÔÚÏß: 240.5Сʱ
- ³æºÅ: 1043996
- ×¢²á: 2010-06-19
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
3Â¥2011-11-18 14:29:10
ºØÒÇ
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 5
- Ó¦Öú: 93 (³õÖÐÉú)
- ¹ó±ö: 0.636
- ½ð±Ò: 5937
- É¢½ð: 1063
- ºì»¨: 38
- ɳ·¢: 2
- Ìû×Ó: 2499
- ÔÚÏß: 588.7Сʱ
- ³æºÅ: 995125
- ×¢²á: 2010-04-12
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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lgxyz(½ð±Ò+5): 2011-11-18 14:45:16
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-18 23:07:34
lgxyz(½ð±Ò+5): 2011-11-18 14:45:16
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-18 23:07:34
| ʹÓÃISMEAR=0£¬È»ºóµ÷½Úsigma£¬sigmaÔ½´óԽƽ»¬£¬µ±È»Äã²»ÄÜËæ±ãÈ¡£¬»¹µÃ°´ÕÕÒ»¶¨µÄ³ÌÐò²âÊÔһϠ|

4Â¥2011-11-18 14:39:39
lgxyz
ͳæ (ÕýʽдÊÖ)
- Ó¦Öú: 6 (Ó×¶ùÔ°)
- ½ð±Ò: 54.6
- É¢½ð: 66
- ºì»¨: 8
- Ìû×Ó: 528
- ÔÚÏß: 240.5Сʱ
- ³æºÅ: 1043996
- ×¢²á: 2010-06-19
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
5Â¥2011-11-18 14:45:07
likai0106
½ð³æ (СÓÐÃûÆø)
- 1STÇ¿Ìû: 2
- Ó¦Öú: 38 (СѧÉú)
- ½ð±Ò: 1352.4
- Ìû×Ó: 233
- ÔÚÏß: 68.5Сʱ
- ³æºÅ: 634278
- ×¢²á: 2008-10-23
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-18 23:07:46
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-18 23:07:46
|
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6Â¥2011-11-18 14:57:26
ºØÒÇ
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 5
- Ó¦Öú: 93 (³õÖÐÉú)
- ¹ó±ö: 0.636
- ½ð±Ò: 5937
- É¢½ð: 1063
- ºì»¨: 38
- ɳ·¢: 2
- Ìû×Ó: 2499
- ÔÚÏß: 588.7Сʱ
- ³æºÅ: 995125
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uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-18 23:07:54
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-18 23:07:54
|
Mind: Avoid using ISMEAR>0 for semiconductors and insulators, since this often leads to incorrect results (The occupancies of some states might be larger or smaller than 1). For insulators use ISMEAR=0 or ISMEAR=-5. The Gaussian smearing (GS) method leads in most cases also to reasonable results. Within this method it is necessary to extrapolate from finite SIGMA results to SIGMA=0 results. You can find an extra line in the OUTCAR file ¡¯energy( SIGMA ¡ú 0)¡¯ giving the extrapolated results. Large SIGMA values lead to a similar error as the MP scheme, but in contrast to the MP scheme one can not determine, how large the error due to the smearing is with systematically reducing SIGMA. Therefore the method of MP is more convenient than the GS method. In addition, in the GS method forces and the stress tensor are consistent with the free energy and not the energy for SIGMA ¡ú 0. Overall the Methfessel-Paxton is easier to use for metallic systems. |

7Â¥2011-11-18 16:45:38
lgxyz
ͳæ (ÕýʽдÊÖ)
- Ó¦Öú: 6 (Ó×¶ùÔ°)
- ½ð±Ò: 54.6
- É¢½ð: 66
- ºì»¨: 8
- Ìû×Ó: 528
- ÔÚÏß: 240.5Сʱ
- ³æºÅ: 1043996
- ×¢²á: 2010-06-19
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
8Â¥2011-11-18 21:03:11
ºØÒÇ
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 5
- Ó¦Öú: 93 (³õÖÐÉú)
- ¹ó±ö: 0.636
- ½ð±Ò: 5937
- É¢½ð: 1063
- ºì»¨: 38
- ɳ·¢: 2
- Ìû×Ó: 2499
- ÔÚÏß: 588.7Сʱ
- ³æºÅ: 995125
- ×¢²á: 2010-04-12
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-18 23:08:05
lgxyz(½ð±Ò+5): 2011-11-19 12:30:47
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-18 23:08:05
lgxyz(½ð±Ò+5): 2011-11-19 12:30:47
|
»¹ÊÇÉ϶λ°£º The Gaussian smearing (GS) method leads in most cases also to reasonable results. Within this method it is necessary to extrapolate from finite SIGMA results to SIGMA=0 results. You can find an extra line in the OUTCAR file ¡¯energy( SIGMA ¡ú 0)¡¯ giving the extrapolated results. Large SIGMA values lead to a similar error |

9Â¥2011-11-18 22:37:33
lgxyz
ͳæ (ÕýʽдÊÖ)
- Ó¦Öú: 6 (Ó×¶ùÔ°)
- ½ð±Ò: 54.6
- É¢½ð: 66
- ºì»¨: 8
- Ìû×Ó: 528
- ÔÚÏß: 240.5Сʱ
- ³æºÅ: 1043996
- ×¢²á: 2010-06-19
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
10Â¥2011-11-19 12:32:20













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