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11Â¥2011-10-28 22:47:50
liliangfang
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It is strongly recommended to perform standard DFT calculations first, and to start HF type calculations from a preconverged WAVECAR file. ÁíÍâGWÒ²ÊÇÐèÒªµÄ GW calculations always require the calculation of a standard DFT WAVECAR file in an initial step. |
14Â¥2011-10-28 22:55:45
liliangfang
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- 1STÇ¿Ìû: 7
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- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
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liliangfang
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- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
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liliangfang
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- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
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liliangfang
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- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
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16Â¥2011-10-28 23:03:41
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
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liliangfang
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- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
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liliangfang
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- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
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Õâ¸öÎÒÒ²ºÜ»³ÒÉ£¬ÕâÊÇÒ»¸öÓ¡¶ÈÈ˸æËßÎҵ쬲»Öÿɷñ running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.5.2.2 15Apr09 complex POSCAR found type information on POSCAR Si POSCAR found : 1 types and 2 ions LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of k-points has changed, file: 36 present: 112 trying to continue reading WAVECAR, but it might fail WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) reading WAVECAR the WAVECAR file was read sucessfully charge-density read from file: Si-Diamond entering main loop N E dE d eps ncg rms ort ÏÖÔÚÇ¿ÁÒÒªÇóÌù³öÄãµÄ·½·¨£¬Ð»Ð» |
19Â¥2011-10-28 23:23:09
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20Â¥2011-10-29 00:11:23
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21Â¥2011-10-29 00:13:53
liliangfang
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- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
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youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-10-30 10:20:55
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22Â¥2011-10-29 08:37:41
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
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youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-10-30 10:21:07
youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-10-30 10:21:07
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ÓиöÎÊÌâÏëÎÊÄã (including local field effects in RPA (Hartree)) Õâ¸öÔõÑù²ÅÄܰüÀ¨¾ÖÓò³¡Ð§Ó¦ Õâ¸öÎÒÒÔǰ°´ÕÕËûµÄÉèÖ÷½·¨£¬ºÜ¶à·½·¨¶¼Óùýµ±Ê±ÒÀÈ»RPA, no local field effects£¬Ç°ÌáÊDzÎÊýÉèÖÃÕýÈ· |
24Â¥2011-10-29 08:53:36
25Â¥2011-10-29 17:59:38
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
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26Â¥2011-10-29 20:39:51
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
27Â¥2011-10-30 11:35:27
buct2010
½ð³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 10
- Ó¦Öú: 27 (СѧÉú)
- ½ð±Ò: 2328.6
- Ìû×Ó: 351
- ÔÚÏß: 231.2Сʱ
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28Â¥2011-11-02 21:19:51
xiaowenzhi16
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 7096.7
- Ìû×Ó: 564
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29Â¥2011-11-06 10:03:44
30Â¥2011-11-08 13:10:16
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
31Â¥2011-11-08 13:15:43
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32Â¥2011-11-08 14:30:46
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
33Â¥2011-11-08 15:34:14
34Â¥2011-11-08 16:13:47
mazuju028
ľ³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 2
- Ó¦Öú: 30 (СѧÉú)
- ¹ó±ö: 0.141
- ½ð±Ò: 2794.4
- Ìû×Ó: 942
- ÔÚÏß: 419.4Сʱ
- ³æºÅ: 668835
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DFT·½·¨Êǵò»µ½°üº¬¾ÖÓò³¡Ð§Ó¦µÄ£¬Ö»ÓвÉÓÃDFPT»òÊÇGW·½·¨²Å¿ÉÒÔ¡£²»¹ýDFPT·½·¨ÔÚVASPÖÐÖ»Äܵõ½¾²Ì¬½éµç³£Êý£¬µÃ²»µ½ËæÆµÂʱ仯µÄ½éµçº¯Êý¡£Èç¹ûÒ»¶¨ÒªµÃµ½¶¯Ì¬Öµ£¬¿ÉÒÔÓÃABINIT³ÌÐò¡£ ÔÚLOPTIC=tureʱ£¬ÓУº Note that local field effects, i.e. changes of the cell periodic part of the potential are neglected in this approximation. These can be evaluated using either the implemented density functional perturbation theory (see Sec. 6.70.4) or the GW routines (see Sec. 6.71). |
35Â¥2011-11-17 10:37:24
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
36Â¥2011-11-17 11:03:39
37Â¥2011-11-18 15:00:17
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
38Â¥2011-11-18 15:26:02
39Â¥2011-11-23 10:17:04
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
40Â¥2011-11-23 14:52:09
42Â¥2011-11-23 17:46:06
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
43Â¥2011-11-23 18:54:13
44Â¥2011-11-23 23:41:08
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
45Â¥2011-11-24 08:43:59
46Â¥2011-11-24 08:50:52
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
47Â¥2011-11-24 09:53:54
48Â¥2011-11-24 10:35:26
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
49Â¥2011-11-24 11:04:00
50Â¥2011-12-25 16:37:56
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2011-10-28 13:17
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