²é¿´: 2009  |  »Ø¸´: 1

cos60

ľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] VASPÔÓ»¯·ºº¯¼ÆËãÄÜ´ø³öÏÖROT²½Öè²»ÊÕÁ²£¿£¡

ÓÃVASPÔÓ»¯·ºº¯¼ÆËãÄÜ´ø³öÏÖROT²½Öè²»ÊÕÁ²
³öÏÖÈçÏÂÎÊÌ⣺
........
  ROT: 56  -0.330537029755E+03    0.60095E+02
   ROT: 57  -0.390631852523E+03   -0.60095E+02
   ROT: 58  -0.330537029209E+03    0.60095E+02
   ROT: 59  -0.390631851653E+03   -0.60095E+02
   ROT: 60  -0.330537028931E+03    0.60095E+02
gam= 0.519 g(H,U,f)=  0.342E+02 0.261E+03 0.438E-01 ort(H,U,f) = 0.338E+02-0.173E+02-0.224E+00
DMP:   2     0.115411084965E+02   -0.12591E+02   -0.60831E+02  2520   0.296E+03 0.163E+02
         N     E                     dE            rms(c)
   ROT:  1  -0.274013495018E+03    0.11662E+03
   ROT:  2  -0.415658802804E+03   -0.14165E+03
... ...
INCAR Îļþ
SYSTEM=
ISTART=1
ICHARG=11
LHFCALC = .TRUE.
HFSCREEN=0.2
ALGO=Damped; TIME=0.2   
AMIX=0.4
ENCUTFOCK=0
ENCUT=400
EDIFF=1E-4
NBANDS=120


ÇëÎÊÊÇÔõô»ØÊÂÄØ£¿Ð»Ð»£¡
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

ÔÓ»¯·ºº¯·½ÃæµÄÑо¿

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

WDD880227

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
cos60: ½ð±Ò+10, Ò»ÓïµÀÆÆVASP»ú 2012-05-11 16:19:26
VASPÔÓ»¯·ºº¯¼ÆËãÄÜ´øÊ±ICHARG²»ÄÜÈ¡11£¬Ò»°ãȡĬÈÏÖµ¼´¿É
smiling&fighting...
2Â¥2012-05-11 09:11:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ cos60 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0854¿É¿çµ÷¼Á£¬Ò»×÷Ò»ÏîºËÐÄÂÛÎÄÎåÏîרÀû£¬Ê¡¡¢¹ú¼¶Ö¤Êé40+ÊýÒ»Ó¢Ò»287 +5 СÀî0854 2026-03-16 5/250 2026-03-18 13:25 by allen-yin
[¿¼ÑÐ] 0817 »¯Ñ§¹¤³Ì 299·ÖÇóµ÷¼Á ÓпÆÑо­Àú ÓжþÇøÎÄÕ +3 rare12345 2026-03-18 3/150 2026-03-18 11:58 by djl2006
[¿¼ÑÐ] 290Çóµ÷¼Á +10 ADT 2026-03-11 10/500 2026-03-18 11:00 by ŶŶ123
[»ù½ðÉêÇë] ±»ÎÒÑÔÖУºÐÂÄ£°å²»Ç¿µ÷¸ñʽÁË£¬¼Ùר¼Ò¿ªÊ¼¹Ü¸ñʽÁË +4 beefly 2026-03-14 4/200 2026-03-17 22:04 by »ÆÄñÓÚ·ÉChao
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +3 éÙËÌ. 2026-03-17 4/200 2026-03-17 21:43 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] 290Çóµ÷¼Á +3 p asserby. 2026-03-15 4/200 2026-03-17 16:35 by wangkm
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +5 heming3743 2026-03-16 5/250 2026-03-17 14:03 by Ó¸ÒÌ«¼àÍõ¹«¹«
[¿¼ÑÐ] [µ¼Ê¦ÍƼö]Î÷ÄϿƼ¼´óѧ¹ú·À/²ÄÁϵ¼Ê¦ÍƼö +3 ¼â½ÇСºÉ 2026-03-16 6/300 2026-03-16 23:21 by ¼â½ÇСºÉ
[¿¼ÑÐ] 304Çóµ÷¼Á +3 ÂüÊâ2266 2026-03-14 3/150 2026-03-16 16:39 by houyaoxu
[¿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] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +6 Çñgl 2026-03-12 7/350 2026-03-13 23:24 by Çñgl
[¿¼ÑÐ] 304Çóµ÷¼Á +6 Mochaaaa 2026-03-12 7/350 2026-03-13 22:18 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 0856²ÄÁÏÓ뻯¹¤301Çóµ÷¼Á +5 ÞÈÊø¹â 2026-03-13 5/250 2026-03-13 22:00 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 311Çóµ÷¼Á +3 ¶¬Ê®Èý 2026-03-13 3/150 2026-03-13 20:41 by JourneyLucky
[¿¼ÑÐ] 310Çóµ÷¼Á +3 ¡¾ÉÏÉÏÇ©¡¿ 2026-03-11 3/150 2026-03-13 16:16 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏר˶350 Çóµ÷¼Á +4 Íõ½ð¿Æ 2026-03-12 4/200 2026-03-13 16:02 by ruiyingmiao
[¿¼ÑÐ] 314Çóµ÷¼Á +7 ÎÞи¿É»÷µÄ¾ÞÈË 2026-03-12 7/350 2026-03-13 15:40 by JourneyLucky
[¿¼ÑÐ] 274Çóµ÷¼Á +3 S.H1 2026-03-12 3/150 2026-03-13 15:15 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +3 ³ÌÓ꺼 2026-03-12 3/150 2026-03-13 15:06 by JourneyLucky
[¿¼ÑÐ] »¯¹¤Ñ§Ë¶306Çóµ÷¼Á +9 42838695 2026-03-12 9/450 2026-03-13 10:16 by houyaoxu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û