| ²é¿´: 2507 | »Ø¸´: 7 | |||
stewart1922ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
|
[ÇóÖú]
ÇóÖú¹ØÓÚÓÃvasp¼ÆËã¶þάʯīϩÄÉÃ×´øËùµÃµ½µÄÄÜ´ø½á¹ûÓ뱨µÀ¶Ô²»ÉÏ
|
|
ÒÔǰ¶¼ÊÇËãһάµÄ ×î½üÍ»·¢ÆæÏëÒ»¸ö¶þάµÄÌåϵ ÏëÏÈËãʯīϩµÄÄÜ´øÊÔÊÔ ÓÅ»¯Í꼸ºÎÖ®ºó¼ÆËãÄÜ´øµÃµ½µÄÄÜ´øÍ¼ºÍ±¨µÀµÄ²îºÜ¶à ÓдóÏÀ×ö¹ý¶þάµÄÌåϵô£¿¿ÉÒÔ·ÖÏíһϾÑéô£¿»òÕßÊÇÏà¹ØµÄINCAR KPOINTSµÄÉèÖà ֮ÀàµÄ ¶àлÁË |
» ²ÂÄãϲ»¶
Ò»Ö¾Ô¸ ½ÄÏ´óѧ 085602 »¯¹¤×¨Ë¶ 338·ÖÇóµ÷¼Á
ÒѾÓÐ8È˻ظ´
304Çóµ÷¼Á£¨085602£¬¹ýËļ¶£¬Ò»Ö¾Ô¸985£©
ÒѾÓÐ15È˻ظ´
¹¤¿ÆÇóµ÷¼Á
ÒѾÓÐ15È˻ظ´
Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
277Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
»¯Ñ§0703-Ò»Ö¾Ô¸211-338·ÖÇóµ÷¼Á
ÒѾÓÐ4È˻ظ´
266·Ö£¬Ò»Ö¾Ô¸µçÆø¹¤³Ì£¬±¾¿Æ²ÄÁÏ£¬Çó²ÄÁÏרҵµ÷¼Á
ÒѾÓÐ8È˻ظ´
²ÄÁϵ÷¼Á
ÒѾÓÐ3È˻ظ´
22408 ×Ü·Ö320£¬Ò»ÆªÂÛÎĶþ×÷£¬Á½¸ö¹úÈý£¬Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
313Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ʯīϩÄÉÃ×´ø vasp½¨Ä£ ±ßÔµÈçºÎ¼ÓÇâ
ÒѾÓÐ28È˻ظ´
ÓÃvasp¼ÆË㴿ʯīϩµÄÄÜ´øÊ±£¬diracµãÊÇ´ò¿ªµÄ£¬´øÏ¶²»ÎªÁã
ÒѾÓÐ7È˻ظ´
vasp¼ÆËãʯīϩÄÜ´øÊ±£¬diracµãÊÇ´ò¿ªµÄ£¬´øÏ¶²»ÎªÁ㣬Ó뾲̬µÄDOSCARÒ²¶Ô²»ÉÏ
ÒѾÓÐ10È˻ظ´
ËÙÇó ÓÃmatlabд armchairÐÍʯīϩÄÉÃ×Ìõ´ø µÄÄÜ´øÍ¼
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿VASP¼ÆËãÌåϵÐÔÄÜûÓÐfÄÜ´øµç×Ó
ÒѾÓÐ24È˻ظ´
¡¾ÇóÖú¡¿vasp¼ÆËãPartial Charge£¬ÄÜ´ø½»²æµÄÈçºÎÈ·¶¨IBAND£¿
ÒѾÓÐ13È˻ظ´
¡¾ÇóÖú¡¿ÓÐÈËÓÃvaspËã¹ýzigzagÐÍʯīϩÄÉÃ×´øµÄ´ÅÐÔô
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú³É¹¦¡¿VASPËã³öÀ´µÄÄÜ´øºÍDOSͼ¶ÔÓ¦²»ÉÏ£¬ÄÄÀï³öÁËÎÊÌ⣿
ÒѾÓÐ20È˻ظ´
¡¾ÇóÖú¡¿Vasp¼ÆËãÄÜ´ø½á¹¹£¬¸ß¶Ô³ÆµãÈçºÎÔÚoriginÖбíʾ
ÒѾÓÐ17È˻ظ´
¡¾ÇóÖú¡¿ÇóVASP¼ÆËãZnOÄÜ´øºÍ̬ÃܶȵÄÏêϸÊäÈëÉèÖÃ
ÒѾÓÐ15È˻ظ´
¡¾ÇóÖú¡¿Çë½ÌvaspÈçºÎʹ±¾Õ÷Öµ°´Ã¿ÌõÄÜ´øÊä³ö
ÒѾÓÐ18È˻ظ´
cenwanglai
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
ÀϺÍɽâ«ËöÅɾŶÎ
- 1STÇ¿Ìû: 5
- Ó¦Öú: 46 (СѧÉú)
- ¹ó±ö: 8.842
- ½ð±Ò: 7440.4
- É¢½ð: 9654
- ºì»¨: 118
- ɳ·¢: 23
- Ìû×Ó: 5306
- ÔÚÏß: 1961.4Сʱ
- ³æºÅ: 537452
- ×¢²á: 2008-04-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ·ÂտģÄâ
2Â¥2012-04-07 16:34:32
cenwanglai
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
ÀϺÍɽâ«ËöÅɾŶÎ
- 1STÇ¿Ìû: 5
- Ó¦Öú: 46 (СѧÉú)
- ¹ó±ö: 8.842
- ½ð±Ò: 7440.4
- É¢½ð: 9654
- ºì»¨: 118
- ɳ·¢: 23
- Ìû×Ó: 5306
- ÔÚÏß: 1961.4Сʱ
- ³æºÅ: 537452
- ×¢²á: 2008-04-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ·ÂտģÄâ
3Â¥2012-04-07 16:34:55
stewart1922
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 35339.2
- É¢½ð: 35
- ºì»¨: 1
- Ìû×Ó: 3087
- ÔÚÏß: 2103.5Сʱ
- ³æºÅ: 721544
- ×¢²á: 2009-03-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
ÎÒÓõÄgraphene³¬°ûÊÇ·½Ð뵀 INCAR ×ÔÇ¢ ISTART = 0 ICHARG = 2 IBRION = -1 NSW = 0 GGA = PE NBANDS = 360 ISPIN = 1 PREC = Medium NELM = 100 NELMIN = 2 EDIFF = 1.0e-4 ISMEAR = 0 SIGMA = 0.02 LWAVE = .False. LCHARG = .TRUE. IALGO = 48 LORBIT = 11 LREAL = Auto LVDW = .TRUE. ·Ç×ÔÇ¢£º ISTART = 0 ICHARG = 11 IBRION = -1 NSW = 0 GGA = PE NBANDS = 360 NEDOS = 2001 EMAX = 0 EMIN = -7 ISPIN = 1 PREC = Medium NELM = 100 NELMIN = 2 EDIFF = 1.0e-4 ISMEAR = 0 SIGMA = 0.02 LWAVE = .False. LCHARG = .TRUE. IALGO = 48 LORBIT = 11 LREAL = Auto LVDW = .TRUE. |
4Â¥2012-04-07 16:37:52
cenwanglai
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
ÀϺÍɽâ«ËöÅɾŶÎ
- 1STÇ¿Ìû: 5
- Ó¦Öú: 46 (СѧÉú)
- ¹ó±ö: 8.842
- ½ð±Ò: 7440.4
- É¢½ð: 9654
- ºì»¨: 118
- ɳ·¢: 23
- Ìû×Ó: 5306
- ÔÚÏß: 1961.4Сʱ
- ³æºÅ: 537452
- ×¢²á: 2008-04-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ·ÂտģÄâ
5Â¥2012-04-07 16:43:09
stewart1922
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 35339.2
- É¢½ð: 35
- ºì»¨: 1
- Ìû×Ó: 3087
- ÔÚÏß: 2103.5Сʱ
- ³æºÅ: 721544
- ×¢²á: 2009-03-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
ÎÒ¸ø³öµÄÊǼÆËãÄÜ´øµÄÁ½²½µÄINCAR°¡ ËãµÄÊǶþάʯīϩ ²»ÊÇÌõ´ø µÚÒ»²¿ÊÇ×ÔÇ¢µÄ µÚ¶þ²½·Ç×ÔÇ¢... Kµã µÚÒ»²¿ Automatic mech 0 Monkhorst-Pack 1 4 4 0. 0. 0. µÚ¶þ²½ 20 Line-mode Rec 0.0000 0.0000 0.0000 -0.333 0.6667 0.0000 -0.333 0.6667 0.0000 0.0000 0.5000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 |
6Â¥2012-04-07 16:46:32
stewart1922
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 35339.2
- É¢½ð: 35
- ºì»¨: 1
- Ìû×Ó: 3087
- ÔÚÏß: 2103.5Сʱ
- ³æºÅ: 721544
- ×¢²á: 2009-03-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
7Â¥2012-04-07 17:06:15
mengfc
½ð³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 20 (СѧÉú)
- ½ð±Ò: 1301.2
- É¢½ð: 1807
- ºì»¨: 5
- Ìû×Ó: 927
- ÔÚÏß: 524.4Сʱ
- ³æºÅ: 818484
- ×¢²á: 2009-07-30
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
8Â¥2012-05-11 18:52:59














»Ø¸´´ËÂ¥
