| ²é¿´: 4198 | »Ø¸´: 11 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
saintdos½ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
VASP+Wannier90¼ÆËãÖÐûÉú³ÉamnÎļþ ÒÑÓÐ1È˲ÎÓë
|
||
|
¸Õ¸ÕÃþË÷×ÅÓÃwannier90. ±àÒëºÃÁË¡£INCARÀïÃæÉèÖÃLWANNIER90 = .TRUE. ÔËÐÐÁËÉú³ÉÁ˼¸¸öwannier90ÒªÓõÄÎļþ£¬µ«¾ÍÊÇûÓÐwannier90.amnÕâ¸öÎļþ¡£ ½øÐÐwannier90.x¼ÆË㣬±¨´í¡£ ÎÒ¿´vasp¹ÙÍøÉÏÓÐÈçÏ»° http://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90 If a projections-block has been specified in the wannier90.win file, VASP writes the projections of the Bloch functions onto the relevant projectors to the wannier90.amn file (see Chapter 3 of the WANNIER90 manual). ÎÒ¿´µÚÒ»²½Éú³ÉµÄwannier90.winÖÐÊDz»°üº¬projections ÎÒ¾ÍÊÖ¶¯Ìí¼ÓÁËprojections£¬ÔÙÔËÐÐÒ»±évasp ½á¹û×îºóÒ»²½±¨´í¡£°ÑprojectionsµÄÌõĿɾÁ˾ͿÉÒÔ¡£ µ«¾ÍÊÇûÓÐamnÎļþ ¿ÒÇë¸÷λ´óÀÐÖ¸µã1£¬2 |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
wannier 90 |
» ²ÂÄãϲ»¶
300Çóµ÷¼Á£¬²ÄÁÏ¿ÆÑ§Ó¢Ò»Êý¶þ
ÒѾÓÐ5È˻ظ´
ÕÐ08¿¼Êýѧ
ÒѾÓÐ15È˻ظ´
0854µç×ÓÐÅÏ¢Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
08¹¤Ñ§µ÷¼Á
ÒѾÓÐ14È˻ظ´
²ÄÁÏ292µ÷¼Á
ÒѾÓÐ7È˻ظ´
085602 289·ÖÇóµ÷¼Á
ÒѾÓÐ4È˻ظ´
289Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
²ÄÁÏר˶331Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ
ÒѾÓÐ5È˻ظ´
É격26Äê
ÒѾÓÐ4È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÓÃvasp¼ÆËãwannier
ÒѾÓÐ14È˻ظ´
zuocuiping
ľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 14 (СѧÉú)
- ½ð±Ò: 4892.9
- É¢½ð: 966
- ºì»¨: 60
- Ìû×Ó: 4024
- ÔÚÏß: 1597.4Сʱ
- ³æºÅ: 890422
- ×¢²á: 2009-11-01
- ÐÔ±ð: GG
- רҵ: °ëµ¼Ìå¹âµç×ÓÆ÷¼þ
4Â¥2015-08-27 10:05:24
KalaShayminS
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 432 (˶ʿ)
- ½ð±Ò: 6174.2
- ºì»¨: 56
- Ìû×Ó: 1088
- ÔÚÏß: 379Сʱ
- ³æºÅ: 2408111
- ×¢²á: 2013-04-08
3Â¥2015-05-27 09:34:56
saintdos
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 4652.5
- É¢½ð: 228
- ºì»¨: 2
- Ìû×Ó: 60
- ÔÚÏß: 147.4Сʱ
- ³æºÅ: 63560
- ×¢²á: 2005-04-09
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
5Â¥2015-08-27 10:27:15
zuocuiping
ľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 14 (СѧÉú)
- ½ð±Ò: 4892.9
- É¢½ð: 966
- ºì»¨: 60
- Ìû×Ó: 4024
- ÔÚÏß: 1597.4Сʱ
- ³æºÅ: 890422
- ×¢²á: 2009-11-01
- ÐÔ±ð: GG
- רҵ: °ëµ¼Ìå¹âµç×ÓÆ÷¼þ
|
Ŷ ´óÏÀ ÎÒµÄINCARÊÇÕâÑùµÄ SYSTEM=Si2 ENCUT=500 ISTART = 1 # job : 0-new 1-cont 2-samecut ICHARG =2 # charge: 1-file 2-atom 10-const EDIFF = 1E-04 # stopping-criterion for ELM(for large system setting 0.1E-03) EDIFFG=-0.01 ISMEAR=0 SIGMA=0.01 NGX=30 NGY=30 NGZ=30 ALGO=GW0 LSPECTRAL=.TRUE. NOMEGA=96 NBANDS=96 NEDOS=2000 PREC = Accurate # medium, high low LOPTICS=.TRUE. PRECFOCK=Accurate LWANNIER90=.TRUE. »¹ÓÐÔËÐÐÍêÖ®ºó CONTCAR£¬ºÍCHGÒÔ¼°WAVECAR.chi Îļþ¶¼ÊÇ0kb ÕâЩÊDz»ÊÇÉèÖÃÎÊÌâ ¶ø²»ÊDZàÒëÎÊÌâÄØ лл´óÏÀÖ¸µ¼Ò»Ï°¡ ŪÁËÁ½¸öÔÂÁË Ð»Ð» |
6Â¥2015-08-27 10:30:11













»Ø¸´´ËÂ¥