²é¿´: 5965  |  »Ø¸´: 14
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

byin

Í­³æ (ÕýʽдÊÖ)

[ÇóÖú] vasp¼Óµç³¡µÄ¼ÆËã

×î½üÔÚ¼ÆËãÒ»¸öslabÄ£ÐÍ£¬ÔÚZ·½Ïò¼Óµç³¡£¬INCARÈçÏ£º
=====================
SYSTEM=BaTiO3 hys
#------------------------
PREC=ACCURATE
ISTART=0
ICHARG=1
#------------------------
ENCUT=600
NELMIN=4
#------------------------
EDIFFG=-0.02
NSW=1000
IBRION=2
ISIF=2
POTIM=0.1
#------------------------
#RWIGS=2.08 0.77 1.17
#------------------------
ISMEAR=0
#SIGMA=0.1
#------------------------
IDIPOL=3
LDIPOL=.TRUE.
EFIELD=0.7
#------------------------
LWAVE=.FALSE.
#------------------------
=====================
µ«ÊÇÓÅ»¯ºóµÄ½á¹¹ºÍEFIELD=0.0µÄ³õʼ״̬¾ÓÈ»ÍêȫһÑù¡£²»ÖªµÀÊÇÄÄÀï´íÁË£¬»¹ÊÇINCARÓÐÎÊÌâ¡£

»¹Óм¸¸öСÎÊÌ⣺
1¡¢vaspµç³¡µ¥Î»ÔõôÊÇeV/A£¬£¨OUTCARÀïÃæµÄ£©£¬µ½µ×ÊÇÔõô»ØÊ£¿
2¡¢vasp³ýÁËÄܼÓż¼«³¡£¬»¹ÓÐÆäËû¼Óµç³¡µÄ·½Ê½Âð£¿
3¡¢vasp¿É²»¿ÉÒÔÍâ¼Ó´Å³¡£¿

[ Last edited by byin on 2011-7-5 at 21:17 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

VASP and MS DFT¼Óµç³¡ first principle µÚÒ»ÐÔÔ­Àí
µÚÒ»ÐÔ vaspµç³¡ VASP¼ÆËã×ÊÁÏÊÕ¼¯byZF

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

uuv2010

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

ÓÅÐã°æÖ÷

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
youzhizhe(½ð±Ò+2): лл½»Á÷¡£ 2011-07-06 13:10:26
byin(½ð±Ò+5): 2011-07-06 16:29:12
ÒýÓûØÌû:
Originally posted by byin at 2011-07-05 21:14:55:
×î½üÔÚ¼ÆËãÒ»¸öslabÄ£ÐÍ£¬ÔÚZ·½Ïò¼Óµç³¡£¬INCARÈçÏ£º
=====================
SYSTEM=BaTiO3 hys
#------------------------
PREC=ACCURATE
ISTART=0
ICHARG=1
#------------------------
ENCUT=600
NE ...

1.µ¥Î»ÊÇÕâÑùµÄ£¬²»ÖªµÀÔõô»»Ëã
2.Ö»ÄܼӾâ³ÝÐεĵ糡
3.²»ÄÜ
3Â¥2011-07-06 10:37:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 15 ¸ö»Ø´ð

liuhuimeiwoo

½ð³æ (СÓÐÃûÆø)

youzhizhe: ºÇºÇ£¬ÄãºÃ¶àmark ÆäʵÄã¿ÉÒÔÑ¡ÔñÊղػòÕ߻ظ´×Ô¶¯Í¨ÖªµÄ¡£ 2011-07-06 13:11:10
markһϠ¿´±ðÈ˻شð ÁíÍâ ΪʲôSIGMA×¢Ê͵ôÁË£¿ ISPINÄØ£¿
paperÎÒÒªºÃ¶àºÃµÄµÄpaper
2Â¥2011-07-05 22:33:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

byin

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by liuhuimeiwoo at 2011-07-05 22:33:39:
markһϠ¿´±ðÈ˻شð ÁíÍâ ΪʲôSIGMA×¢Ê͵ôÁË£¿ ISPINÄØ£¿

sigmaÓÃĬÈϵģ¬ÌåϵûÓдÅÐÔ¡£
4Â¥2011-07-06 15:41:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

byin

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by uuv2010 at 2011-07-06 10:37:36:
1.µ¥Î»ÊÇÕâÑùµÄ£¬²»ÖªµÀÔõô»»Ëã
2.Ö»ÄܼӾâ³ÝÐεĵ糡
3.²»ÄÜ

ÄÇдÎÄÕµÄʱºòÔõô°ì£¿Õâ¸öµ¥Î»Ã÷ÏÔ²»¶Ô°¡¡£

vaspÔõô¼Ó¡°¾â³Ý¡±£¬ÓÃʲôÃüÁî°¡£¿
5Â¥2011-07-06 16:20:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Ϊѧ666 2026-03-16 6/300 2026-03-17 20:15 by peike
[¿¼ÑÐ] 301Çóµ÷¼Á +4 A_JiXing 2026-03-16 4/200 2026-03-17 17:32 by ruiyingmiao
[¿¼ÑÐ] »¯Ñ§¹¤³Ì321·ÖÇóµ÷¼Á +11 ´óÃ×·¹£¡ 2026-03-15 14/700 2026-03-17 17:11 by ruiyingmiao
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +4 °²È«Éϰ¶£¡ 2026-03-16 4/200 2026-03-17 14:02 by Ó¸ÒÌ«¼àÍõ¹«¹«
[¿¼²©] 26É격 +4 °ËÑ®ËÙÀÀ 2026-03-16 4/200 2026-03-17 13:00 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 ä¿ya_~ 2026-03-17 5/250 2026-03-17 09:25 by Winj1e
[¿¼ÑÐ] 267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á +6 SUICHILD 2026-03-12 6/300 2026-03-17 09:24 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] ҩѧ383 Çóµ÷¼Á +3 ҩѧchy 2026-03-15 4/200 2026-03-16 20:51 by Ôª×Ó^0^
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] ÇóÀÏʦÊÕÁôµ÷¼Á +4 jiang½ª66 2026-03-14 5/250 2026-03-15 20:11 by Winj1e
[¿¼ÑÐ] Öпƴó²ÄÁÏÓ뻯¹¤319Çóµ÷¼Á +3 ÃÏöβÄÁÏ 2026-03-14 3/150 2026-03-14 20:10 by ms629
[¿¼ÑÐ] 255Çóµ÷¼Á +3 Àî¼Î»Û£¬ 2026-03-12 4/200 2026-03-14 16:58 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] 337Ò»Ö¾Ô¸»ªÄÏÀí¹¤0805²ÄÁÏÇóµ÷¼Á +7 mysdl 2026-03-11 9/450 2026-03-13 22:43 by JourneyLucky
[¿¼ÑÐ] 26µ÷¼Á/²ÄÁÏ/Ó¢Ò»Êý¶þ/×Ü·Ö289/ÒѹýAÇøÏß +6 ²½´¨¿á×Ï123 2026-03-13 6/300 2026-03-13 21:59 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 281Çóµ÷¼Á +9 Koxui 2026-03-12 11/550 2026-03-13 20:50 by Koxui
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼ÁÇóÊÕÁô¡¿ +3 Ceciilia 2026-03-11 3/150 2026-03-13 20:18 by JourneyLucky
[¿¼ÑÐ] ¹¤¿Æ²ÄÁÏ085601 279Çóµ÷¼Á +8 À§ÓÚÐdz¿ 2026-03-12 10/500 2026-03-13 15:42 by ms629
[¿¼ÑÐ] ¹¤¿Æµ÷¼Á +4 Jiang191123£¡ 2026-03-11 4/200 2026-03-13 15:15 by Miko19
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ 309·ÖÇëÇóµ÷¼Á +7 dtdxzxx 2026-03-12 8/400 2026-03-13 14:43 by jxchenghu
[¿¼²©] ¸£ÖÝ´óѧÑî»ÆºÆ¿ÎÌâ×éÕÐÊÕ2026Äêרҵѧλ²©Ê¿Ñо¿Éú£¬2026.03.20½ØÖ¹ +3 Xiangyu_ou 2026-03-12 3/150 2026-03-13 09:36 by duanwu655
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û