| ²é¿´: 2137 | »Ø¸´: 10 | |||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
stractor½ð³æ (ÖøÃûдÊÖ)
|
[½»Á÷]
¡¾ÇóÖú¡¿VASP½á¹¹³ÚÔ¥²»ÊÕÁ²µÄÎÊÌâ
|
||
|
×î½üÓöµ½Ò»¸öÌåϵ£¬Àë×Ó³ÚÔ¥ÁË200²½»¹²»ÊÕÁ²¡£ÎÒµÄINCARÊÇÕâÑùµÄ£º SYSTEM=¡¡ ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.05 ENCUT = 340 eV ISIF= 2 NSW=200 LREAL = Auto GGA = 91 VOSKOWN = 1 MAXMIX = 45 NELMIN = 4 ²ÉÓÃÕâ¸öINCAR200²½ºóûÓÐÊÕÁ²£¬µ«Èç¹ûÎÒ½µµÍÀë×Ó³ÚÔ¥ÊÕÁ²µÄ±ê×¼£¬Ö»Ôö¼ÓÒ»ÏîEDIFFG=0.01£¬Ôòµ½67²½¾ÍÊÕÁ²ÁË¡£ÎÒ¾õµÃ½µµÍÊÕÁ²±ê×¼²»Í×£¬ÊÔÎÊÓÐûÓÐÆäËü½â¾öµÄ°ì·¨£¿ ´ËÍ⣬VASPÀïÃæÄ¬ÈÏÀë×Ó³ÚÔ¥ÊÕÁ²±ê׼ʱ°´ÄÜÁ¿Åжϵ쬵«ÎÄÏ×Àï´ó¶à²ÉÓÃÁ¦Åжϣ¬ÎÒµÄÎÊÌâÊÇij¸öÁ¦Åжϱê×¼ÊÇ·ñºÍÄÜÁ¿ÊÕÁ²±ê×¼¶ÔÓ¦£¬ÒòΪÎÒÔÚÎÄÏ×Öп´µ½ÁËÕâÑùµÄ±í´ï£ºThe atomic positions were relaxed until the total energy difference was converged within 0.001 eV, which results in having the residual forces below 0.03 eV/A. [ Last edited by stractor on 2009-5-14 at 20:51 ] |
» ²ÂÄãϲ»¶
070300»¯Ñ§279Çóµ÷¼Á
ÒѾÓÐ14È˻ظ´
286Çóµ÷¼Á
ÒѾÓÐ18È˻ظ´
Ò»Ö¾Ô¸0807 ÊýÒ»Ó¢Ò» 313 ÓÐûÓжþÂÖµ÷¼Á
ÒѾÓÐ9È˻ظ´
0860004 Çóµ÷¼Á 309·Ö
ÒѾÓÐ5È˻ظ´
Óб¬ÁÏ£¬Ò»¸öÇàÄê½ÌʦÂô·¿µÃ400Íò£¬È»ºó»»ÁËÒ»¸öËÄÇàñ×Ó
ÒѾÓÐ6È˻ظ´
Çóµ÷¼Á£ü086000ÉúÎïÓëÒ½Ò©µ÷¼Á
ÒѾÓÐ3È˻ظ´
299Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
һ־Ը³¶«´óѧ071000ÉúÎïѧѧ˶³õÊÔ·ÖÊý276Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
0860004 Çóµ÷¼Á 309·Ö
ÒѾÓÐ3È˻ظ´
278Çóµ÷¼Á
ÒѾÓÐ25È˻ظ´
sars518
ľ³æ (ÖøÃûдÊÖ)
Сľ³æ¹àË®´ó¶Ó¶Ó³¤
- 1STÇ¿Ìû: 6
- Ó¦Öú: 29 (СѧÉú)
- ¹ó±ö: 0.119
- ½ð±Ò: 3360.2
- É¢½ð: 4434
- ºì»¨: 32
- Ìû×Ó: 2641
- ÔÚÏß: 2213.2Сʱ
- ³æºÅ: 539209
- ×¢²á: 2008-04-03
- ÐÔ±ð: GG
- רҵ: ¿ÆÑ§Éç»áÖ÷Òå
¡ï ¡ï ¡ï
spur(½ð±Ò+2,VIP+0):лл°ïÖú£¡ 5-14 21:58
stractor(½ð±Ò+1,VIP+0):Ä£ÐÍûʲôÎÊÌ⣬¾ÍÊÇÔÚ³¬°ûÀïÃæ¼ÓÁËÒ»¸ö¿Õλ¡£ 5-14 22:12
spur(½ð±Ò+2,VIP+0):лл°ïÖú£¡ 5-14 21:58
stractor(½ð±Ò+1,VIP+0):Ä£ÐÍûʲôÎÊÌ⣬¾ÍÊÇÔÚ³¬°ûÀïÃæ¼ÓÁËÒ»¸ö¿Õλ¡£ 5-14 22:12
|
ºÇºÇ£¬ÎÒµÄËãÁË 300²½ ²ÅÊÕÁ² ¿ÉÄÜÊǽ¨µÄ½á¹¹ ²»ºÏÀí ²»¹ý£¬ÎÒµÄÊÇĬÈϾ«¶È EDIFFG = -0.01 Á¦ÅÐ¾Ý Ã²ËÆ¾Í¹»ÁË [ Last edited by sars518 on 2009-5-14 at 21:50 ] |

3Â¥2009-05-14 21:46:14
leigao
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 496.3
- É¢½ð: 205
- Ìû×Ó: 299
- ÔÚÏß: 37.9Сʱ
- ³æºÅ: 69952
- ×¢²á: 2005-05-24
¡ï ¡ï
stractor(½ð±Ò+1,VIP+0):Ä£ÐÍûʲôÎÊÌ⣬¾ÍÊÇÔÚ³¬°ûÀïÃæ¼ÓÁËÒ»¸ö¿Õλ 5-14 22:10
wuchenwf(½ð±Ò+1,VIP+0):лл 5-14 23:03
stractor(½ð±Ò+1,VIP+0):Ä£ÐÍûʲôÎÊÌ⣬¾ÍÊÇÔÚ³¬°ûÀïÃæ¼ÓÁËÒ»¸ö¿Õλ 5-14 22:10
wuchenwf(½ð±Ò+1,VIP+0):лл 5-14 23:03
| ÊDz»ÊÇÄ£Ðͽ¨µÄÓÐÎÊÌâ ³¬¹ý50²½ÊÕÁ²¾ÍÓпÉÄܳöÎÊÌâÁË |
2Â¥2009-05-14 21:39:08
spur
½ð³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ¹ó±ö: 1.21
- ½ð±Ò: 4994.7
- É¢½ð: 559
- ºì»¨: 5
- Ìû×Ó: 866
- ÔÚÏß: 374.9Сʱ
- ³æºÅ: 215683
- ×¢²á: 2006-03-11
- ÐÔ±ð: GG
- רҵ: µÚÒ»ÐÔÔÀí¼ÆËã
¡ï ¡ï
stractor(½ð±Ò+1,VIP+0):ÄãÒ»°ãÓÃʲô±ê×¼ÅжÏÄØ£¿Èç¹ûÎÒÁ¦µÄ±ê×¼ÉèÖÃΪ-0.03¾õµÃ´Ö²ÚÂð 5-14 22:12
wuchenwf(½ð±Ò+1,VIP+0):лл 5-14 23:03
stractor(½ð±Ò+1,VIP+0):ÄãÒ»°ãÓÃʲô±ê×¼ÅжÏÄØ£¿Èç¹ûÎÒÁ¦µÄ±ê×¼ÉèÖÃΪ-0.03¾õµÃ´Ö²ÚÂð 5-14 22:12
wuchenwf(½ð±Ò+1,VIP+0):лл 5-14 23:03
| EDIFFGΪ¸ºÖµÔò±íʾÒÔÊÜÁ¦Îª±ê×¼£¬Èç¹ûΪÕýÖµÔò±íʾÒÔÄÜÁ¿Îª±ê×¼¡£ |
4Â¥2009-05-14 21:59:55
huangyc
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 2242.1
- É¢½ð: 12
- ºì»¨: 2
- Ìû×Ó: 411
- ÔÚÏß: 312.5Сʱ
- ³æºÅ: 624241
- ×¢²á: 2008-10-12
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï ¡ï ¡ï
wuchenwf(½ð±Ò+1,VIP+0):лл 5-14 23:02
stractor(½ð±Ò+2,VIP+0):ºÜºÃ£¬Ð»Ð»ÄãµÄ½â´ð 5-15 15:34
wuchenwf(½ð±Ò+1,VIP+0):лл 5-14 23:02
stractor(½ð±Ò+2,VIP+0):ºÜºÃ£¬Ð»Ð»ÄãµÄ½â´ð 5-15 15:34
|
ÎÄÏ×ÖеÄÒâ˼ÊÇÎÄÏײÉÓõÄÊÇÄÜÁ¿ÊÕÁ²Ìõ¼þ£¬²»¹ý½áÊøºó¼ì²é×÷ÓÃÔÚ¸÷¸öÔ×ÓÉϵÄÁ¦¾ùСÓÚ0.03ÁË¡£ ¸öÈËÈÏΪ0.03²î²»¶à°É£¬²»Ëã´Ö£¬Á¦ÊÕÁ²Ì«·ÑʱÁË |
5Â¥2009-05-14 22:23:12













»Ø¸´´ËÂ¥
100