| ²é¿´: 6433 | »Ø¸´: 30 | ||||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | ||||
whywhy01½ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
VASP¼Óµç³¡µÄÎÊÌâ ÒÑÓÐ1È˲ÎÓë
|
|||
|
ÔÚ½ðÊô±¡Ä¤Ìåϵ¼Óµç³¡£¬ÓÐ15AµÄÕæ¿Õ²ã£¬µç³¡ÑØZÖá·½Ïò ¿ªµç³¡ÓõÄÏÂÃæÈý¸ö²ÎÊý£º EFIELD = 0.05 IDIPOL = 3 LDIPOL = .TRUE. ×ÔÇ¢¼ÆËãµçºÉÃܶÈʱ·¢ÏÖÖ»ÓÐLDIPOLµÄ¿ª¹Ø¶Ô¼ÆËã¹ý³ÌºÍ½á¹ûÓÐÓ°Ï죬µç³¡µÄÕý¸ººÍ´óС¶¼²»ÄܸıäCHGCARºÍWAVECAR£¬¸Ð¾õÕâ¸ö½á¹ûºÜ²»·ûºÏ³£Àí ÕâÊÇÍêÕûµÄINCAR£º PREC = Accurate ENCUT = 500 IBRION = -1 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 ADDGRID = .FALSE. ISMEAR = -5 SIGMA = 0.2 LREAL = A LORBIT = 11 MAGMOM = 4*0.749 4*0.813 4*1.974 LMAXMIX = 4 NPAR = 6 EFIELD = 0.3 LDIPOL = .TRUE. IDIPOL = 3 ÆäËû²ÎÊýÓ¦¸Ã¶¼Ã»ÓÐÎÊÌ⡣ϣÍû´ó¼ÒÄܰïÎÒ¿´Ò»¿´ÎÊÌâ³öÔÚÄĶù¡£¡£¡£ |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
DFT¼Óµç³¡ | VASP |
» ²ÂÄãϲ»¶
»ù½ðϵͳʲôÄÚÈÝҲûÓÐ
ÒѾÓÐ6È˻ظ´
ÓжàÉÙÈËÊǽñÌì²éϵͳ֪µÀ½á¹ûµÄ£¿
ÒѾÓÐ17È˻ظ´
¹ú×ÔÈ»ÃæÉϸ´ÅÌ~»¶ÓÌÖÂÛ
ÒѾÓÐ12È˻ظ´
Ϊʲô×ÊÖúÊý¸÷´ó¸ßУ¶¼´´Ð¸ߣ¬×Ô¼ºÉêÇëÔõô¾ÍÕâôÄÑ
ÒѾÓÐ9È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8O5.5.1.O5.4,¿ÆÄ¿È«,¿ÉÙ¤¼±
ÒѾÓÐ3È˻ظ´
ÄÄλ¸ßÈËÖÐÁË£¬°Ñ²éѯµ½µÄ½ØÍ¼Ìù³öÀ´ÈÃÎÒ¿´¿´£¬ÈÃÎÒ³¤³¤¼ûʶ
ÒѾÓÐ6È˻ظ´
ÊÛSCIÎÄÕ£¬ÎÒ:8O5.5.1.O.54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ4È˻ظ´
ÃæÉϺÏ×÷µ¥Î»¸ÇÕÂ
ÒѾÓÐ5È˻ظ´
µ¼Ê¦Í²ۣºÎÒÔõô̯ÉÏÁËÕâô¸ö¼«Æ·Ñо¿Éú£¡
ÒѾÓÐ7È˻ظ´
ÉêÇëɾ³ý±¾Ìû
ÒѾÓÐ7È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÇóÖúÒ»ÏÂÈçºÎ³¬ËãÖÐÐÄÌá½»vaspÈÎÎñ
ÒѾÓÐ8È˻ظ´
vaspÔõôÓÅ»¯¾§°û
ÒѾÓÐ7È˻ظ´
vasp5.2½Ó·ÇÏßÐÔ¼ÆËã
ÒѾÓÐ4È˻ظ´
Çë½Ì¹ØÓÚÍâ¼Óµç³¡µÄÎÊÌâ
ÒѾÓÐ12È˻ظ´
vasp½×¶ÎÄܲâÊÔÇóÖú£¬Ð»Ð»°¡£¡¼±Çó¡£
ÒѾÓÐ15È˻ظ´
¹ØÓÚVASP¾²Ì¬¼ÆËã
ÒѾÓÐ4È˻ظ´
Dmol 3 ¼ÆËã¼Óµç³¡
ÒѾÓÐ13È˻ظ´
½á¹¹ÓÅ»¯ siesta ºÍ vasp
ÒѾÓÐ7È˻ظ´
vaspËã´ÅÐÔʱ¹ØÓÚMAGMOMÉèÖõÄÒ»¸öÆæ¹ÖÎÊÌâ
ÒѾÓÐ9È˻ظ´
¹ØÓÚvasp¼Óµç³¡µÄÎÊÌâ
ÒѾÓÐ8È˻ظ´
vasp5.2.2¼ÆËã´óÌåϵ³ö´í
ÒѾÓÐ9È˻ظ´
vasp Àë×Ó²½Êý²»¹»£¬Ã»Óдﵽ¾«¶È¾Í×Ô¶¯Í£ÁË£¬ÈçºÎ¼ÌÐø¼ÆË㣿
ÒѾÓÐ6È˻ظ´
¹ØÓÚvaspÖÐISMEAR²ÎÊýµÄ¼¸¸öÎÊÌâ
ÒѾÓÐ6È˻ظ´
VASP£ºµç×Ó²½ÊÕÁ²ÎÊÌâ
ÒѾÓÐ3È˻ظ´
VASP ½Ø¶ÏÄܲâÊÔ ¼±Çó
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿VASP¼Óµç³¡µÄ¾ßÌ弯Ëã²½ÖèÊÇÔõôÑùµÄ£¿
ÒѾÓÐ31È˻ظ´
¡¾ÇóÖú¡¿vaspÖйØÓڵ糡µ¥Î»µÄÎÊÌâ
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿ËÖªµÀDmol3 ¼Óµç³¡ÊµÏÖµÄϸ½Ú£¿£¿
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿VASPÄܶÔÌåϵ¼Óµç³¡¼ÆËãÂð£¿
ÒѾÓÐ18È˻ظ´
¡¾ÇóÖú¡¿£Ö£Á£Ó£ÐÈçºÎ¼ÆËã¡¡Àë×Ó¡¡
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿Çó½ÌVASP¼ÆËã½éµç³£Êý²½Öè
ÒѾÓÐ16È˻ظ´
valenhou001
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- 1STÇ¿Ìû: 13
- Ó¦Öú: 241 (´óѧÉú)
- ½ð±Ò: 25701.7
- É¢½ð: 602
- ºì»¨: 166
- Ìû×Ó: 3782
- ÔÚÏß: 873.8Сʱ
- ³æºÅ: 1007127
- ×¢²á: 2010-04-27
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
5Â¥2014-11-30 15:32:30
valenhou001
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- 1STÇ¿Ìû: 13
- Ó¦Öú: 241 (´óѧÉú)
- ½ð±Ò: 25701.7
- É¢½ð: 602
- ºì»¨: 166
- Ìû×Ó: 3782
- ÔÚÏß: 873.8Сʱ
- ³æºÅ: 1007127
- ×¢²á: 2010-04-27
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-11-30 17:14:04
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-11-30 17:14:04
|
ÄãÔõôÅжϡ±µç³¡µÄÕý¸ººÍ´óС¶¼²»ÄܸıäCHGCARºÍWAVECAR£¬¡°¡£ Ä㽫¾²µçÊÆÊä³öµ½LOCPOT£¬È»ºó¶ÔLOCPOT´¦Àíһϣ¬¿´¼Óµç³¡ºóÕæ¿ÕÇø¼äµÄÊÆµÄ±ä»¯£¬ÊDz»ÊÇбµÄ¡£ |
2Â¥2014-11-29 19:06:10
whywhy01
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 35 (СѧÉú)
- ½ð±Ò: 725.8
- ºì»¨: 4
- Ìû×Ó: 113
- ÔÚÏß: 46Сʱ
- ³æºÅ: 1515708
- ×¢²á: 2011-11-29
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
3Â¥2014-11-30 14:33:18
whywhy01
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 35 (СѧÉú)
- ½ð±Ò: 725.8
- ºì»¨: 4
- Ìû×Ó: 113
- ÔÚÏß: 46Сʱ
- ³æºÅ: 1515708
- ×¢²á: 2011-11-29
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
4Â¥2014-11-30 15:21:11









»Ø¸´´ËÂ¥