| ²é¿´: 3055 | »Ø¸´: 3 | ||||
liushakingÌú¸Ëľ³æ (ÕýʽдÊÖ)
|
[ÇóÖú]
vaspÍâ¼Óµç³¡Ê±£¬µç³¡·½ÏòÊÇÈçºÎÈ·¶¨µÄÄØ£¬¶þά²ÄÁÏ
|
|
ÓÃvaspÍâ¼Óµç³¡Ê±£¬µç³¡·½ÏòÊÇÈçºÎÈ·¶¨µÄÄØ£¿ INCARÖмÓÈëµÄ²ÎÊýÊÇ£º EFIELD=0.3 LDIPOL=.TRUE. IDIPOL=1£¬2,3£¬ ÎÒ¼ÆËãµÄÊǶþά²ÄÁÏ£¬¼ÓÁË23A×óÓҵĵÄÕæ¿Õ²ã¡£ÔÚ¼ÓÁËÕæ¿Õ²ãµÄ·½Ïò¼Óµç³¡¡£ ÎÒµÄPOSCARÎļþÊÇ sym 1.00000000000000 4.9478786480771859 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.0000000000000010 -8.4254599859225969 0.0000000000000000 23.6831361682011341 -0.0000000000000037 16 4 Direct °´ÕÕÕâ¸öPOSCARÎļþÎÒµÄIDIPOL²ÎÊýÊÇÓ¦¸ÃÉèÖÃΪ2£¬»¹ÊÇ3£¿£¿£¿IDIPOLÕâ¸ö²ÎÊýÊǰ´ÕÕPOSCARÎļþµÄÄÄÒ»ÁмÓÁËÕæ¿Õ²ã¶øÑ¡Ôñ£¿£¿£¿ÑØ×Åxyz·½ÏòÊÇabcô£¿Çó¸ßÊÖ½â´ð [ Last edited by liushaking on 2013-3-24 at 18:01 ] |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
µÚÒ»ÐÔÔÀíÏà¹ØÎĵµ | vasp |
» ²ÂÄãϲ»¶
293µ÷¼Á
ÒѾÓÐ3È˻ظ´
»úе¹¤³Ì264ѧ˶Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
264Çóµ÷¼Á
ÒѾÓÐ9È˻ظ´
Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
22408 266Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
Çóµ÷¼Á
ÒѾÓÐ14È˻ظ´
273Çóµ÷¼Á
ÒѾÓÐ43È˻ظ´
307Çóµ÷¼Á
ÒѾÓÐ13È˻ظ´
327Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
338Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¹ØÓÚvasp¼Óµç³¡µÄÎÊÌâ
ÒѾÓÐ8È˻ظ´
ANSYS¶þάµç³¡Ä£Äâµç×è±ä»¯£¬ÇóÖ¸½Ì
ÒѾÓÐ4È˻ظ´
Íâ¼Óµç³¡ÏµıíÃæ¹â·ü²âÊÔ¿ÉÒÔÅжϰ뵼ÌåÊÇPÐÍ»¹ÊÇnÐÍÂð£¿
ÒѾÓÐ11È˻ظ´
×ÜÄÜÔö1eV,ÐèÒªÍâ¼Ó¶à´óµÄµç³¡£¿
ÒѾÓÐ6È˻ظ´
vasp¼Óµç³¡µÄ¼ÆËã
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿dmol3ÖÐÍâ¼Óµç³¡µÄµ¥Î»a.u.Ôõô»»Ëã³É¹ú¼Êµ¥Î»
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿ÔõÑùÓÃvaspÕýÈ·µÄ×ö³ö¾§Ì峡ÖеÄt2g-eg¹ìµÀPDOS?
ÒѾÓÐ23È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚVASP ¼Óµç³¡µÄÎÊÌ⣨Ëͽð±Ò£©
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿VASP¼Óµç³¡µÄ¾ßÌ弯Ëã²½ÖèÊÇÔõôÑùµÄ£¿
ÒѾÓÐ31È˻ظ´
¡¾ÇóÖú¡¿vaspÖйØÓڵ糡µ¥Î»µÄÎÊÌâ
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿Óà Vasp ÈçºÎ¸ø´ÅÐÔÌåϵ¼Óµç³¡
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿VASPÄܶÔÌåϵ¼Óµç³¡¼ÆËãÂð£¿
ÒѾÓÐ18È˻ظ´
¡¾×ªÔØ¡¿×ÔÐý¶àÖØ¶ÈµÄ¶¨Òå¼°³£ÓÃÈí¼þÉèÖ÷½·¨
ÒѾÓÐ7È˻ظ´

njustlifeng
Ìú³æ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 9.5
- Ìû×Ó: 29
- ÔÚÏß: 23.8Сʱ
- ³æºÅ: 970757
- ×¢²á: 2010-03-14
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï
franch: ½ð±Ò+2, лл»ØÌû½»Á÷£¬£¬ 2013-07-29 22:25:58
franch: ½ð±Ò+2, лл»ØÌû½»Á÷£¬£¬ 2013-07-29 22:25:58
|
Ç뽫POSCARÐÞ¸ÄΪ£º sym 1.00000000000000 4.9478786480771859 0.0000000000000000 0.0000000000000000 0.0000000000000000 -8.4254599859225969 -0.0000000000000010 0.0000000000000000 -0.0000000000000037 23.6831361682011341 16 4 Direct ×¢ÒâÔ×Óλ×ÓÐèҪͬʱ±ä¶¯£¬Ï൱ÓÚÐýתһϾ§°û¡£ È»ºóINCARÉèÖÃÊÇ£º EFIELD=0.3 LDIPOL=.TRUE. IDIPOL=3 |

2Â¥2013-07-26 23:54:44
vasp001
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 69 (³õÖÐÉú)
- ½ð±Ò: 1513.7
- É¢½ð: 134
- ºì»¨: 24
- Ìû×Ó: 702
- ÔÚÏß: 326Сʱ
- ³æºÅ: 727265
- ×¢²á: 2009-03-20
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï
franch: ½ð±Ò+2, лл»ØÌû½»Á÷£¬£¬ 2013-07-29 22:26:07
franch: ½ð±Ò+2, лл»ØÌû½»Á÷£¬£¬ 2013-07-29 22:26:07
| ¼Óµç³¡£¬Ó¦¸Ã¼ÓÔÚ·ÇÖÜÆÚÐÔ·½ÏòÉÏÈ¥¡£ |

3Â¥2013-07-27 09:19:19
|
±¾ÌûÄÚÈݱ»ÆÁ±Î |
4Â¥2022-09-13 17:26:00














»Ø¸´´ËÂ¥
