| ²é¿´: 1798 | »Ø¸´: 3 | ||
tonglijiaľ³æ (ÕýʽдÊÖ)
|
[ÇóÖú]
¿¼ÂÇ×ÔÐý£¨ISPIN=2£©Band Decomposed ChargedensityÉú³ÉµÄPARCHG.*.ALLÎļþ ÒÑÓÐ1È˲ÎÓë
|
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
VASP¼ÆËãHOMO,LUMO¹ìµÀ
ÒѾÓÐ28È˻ظ´
STMÔÀí¼°ÆäµÚÒ»ÐÔÔÀíÄ£ÄâµÄÎïÀíÒâÒå
ÒѾÓÐ18È˻ظ´
¡¾ÇóÖú¡¿vasp¼ÆËãPartial Charge£¬ÄÜ´ø½»²æµÄÈçºÎÈ·¶¨IBAND£¿
ÒѾÓÐ13È˻ظ´

pangrui1985
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 25 (СѧÉú)
- ½ð±Ò: 23.2
- ºì»¨: 6
- Ìû×Ó: 142
- ÔÚÏß: 89.2Сʱ
- ³æºÅ: 2808500
- ×¢²á: 2013-11-18
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
2Â¥2015-05-23 11:07:56
tonglijia
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 12 (СѧÉú)
- ½ð±Ò: 1150.6
- É¢½ð: 4
- ºì»¨: 13
- Ìû×Ó: 519
- ÔÚÏß: 305.9Сʱ
- ³æºÅ: 1776353
- ×¢²á: 2012-04-24
- ÐÔ±ð: GG
- רҵ: ½ðÊô²ÄÁϵÄÖÆ±¸¿ÆÑ§Óë¿çѧ
|
SYSTEM = aln ISTART = 1 ICHARG = 11 ENCUT = 700 EDIFF = 1e-5 EDIFFG = -0.02 ISMEAR = 0 SIGMA = 0.01 LREAL = Auto PREC = Normal ROPT = 1E-4 1E-4 1E-4 # ISYM = 0 ISPIN = 2 MAGMOM = 5*1 5*1 2*1 # NUPDOWN = 2 IBRION = -1 # ISIF = 2 ALGO = Normal # IALGO= 48 NSW = 0 # NELMIN = 4 NELMDL = -5 NPAR = 2 # NCORE = 12 # LPLANE = .TURE. # LSCALU = .FALSE. # NSIM = 4 NBANDS = 70 # LCHARG = .FALSE. # LWAVE = .FALSE. # NWRITE = 1 # NBLOCK = 1 LPARD = .TRUE. IBAND = 24 25 26 27 # KPUSE = 60 LSEPB = .TRUE. # LSEPK = .TRUE. Õâ¸öÊÇÎҵģɣΣãÁ£ÒÎļþ£¬Äú¿´ÓÐʲôÎÊÌâÂð£¿ÒÔǰҲ×ö¹ýһЩ·Ç×ÔÐý¼«»¯µÄ£ð£ä£ãûÓÐÓöµ½ÎÊÌâ¡£ »¹ÓÐÄúÌáµ½µÄ¡°ÒòΪVASPÀïÃæÊÇÿÌõÄÜ´øÒ»¸ö×ÔÐý¡±Õâ¾ä»°ÔõôÀí½â£¿¼ÙÉèÎÒÉèÖÃIBAND£½24ÄÇô£ö£á£ó£ðÓ¦¸Ã¼ÆËãµÄÊǵÚ24Ìõ×ÔÐýÏòÉϵÄÄÜ´øºÍµÚ24Ìõ×ÔÐýÏòϵÄÄÜ´øµÄ×ܵõçºÉÃܶÈÂð£¿Ò²¾ÍÊÇ˵PARCHGÊÇÓɵÚ24Ìõ×ÔÐýÏòÉϵÄÄÜ´øºÍµÚ24Ìõ×ÔÐýÏòϵÄÄÜ´øµÄ×ܵçºÉÃܶÈ×é³É¡£ ллÄúµÄ»Ø¸´£¡ |

3Â¥2015-05-24 10:11:04
º«DСϣ
Ìú³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 193.3
- É¢½ð: 29
- ºì»¨: 4
- Ìû×Ó: 440
- ÔÚÏß: 157.7Сʱ
- ³æºÅ: 1249416
- ×¢²á: 2011-03-30
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
4Â¥2016-02-20 10:50:21













»Ø¸´´ËÂ¥