²é¿´: 1360  |  »Ø¸´: 11
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

jugengfans

½ð³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿ÎªÊ²Ã´¾²Ì¬¼ÆËãºÍÔ­ÏȵĴžزîÒìÈç´ËÖ®´ó£¡

RT£¬ÔڽṹÓÅ»¯ºóÎÒ°ÑNSWµÈ×¢Ê͵ô£¬½øÐо²Ì¬¼ÆË㣬
µ«ÊÇ£¬ÎªÊ²Ã´µÃ³öµÄ´Å¾Ø¸ù¸Õ²Å¼ÆËãʱµÄ³öÈë·Ç³£´ó£¡
½á¹¹ÓÅ»¯Ê±ÎҵĴžØÊÇ4.1£¬¾²Ì¬¼ÆËãºó±ä³ÉÁË6.7,ÕâÊÇÔõô»ØÊ£¿
¿ÒÇë¸÷λ°ï濴һϣ¬Ð»Ð»ÁË£¡

ÎÒ×÷¾²Ì¬¼ÆËãµÄµÄINCARÎļþ£º

SYSTEM = layer
ISTART = 0
ICHARG = 2

ENCUT = 520
ISPIN = 2


#MAGMOM = 8*0.0 8*1.0  24*0.0
EDIFF    = 1E-4
EDFIIG = -1E-2
ISMEAR   = 2

NPAR = 4

#NELM=200
#NELMDL=8
#WEIMIN=0

AMIX     = 0.2
BMIX     = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
LREAL = .TRUE.
Dynamic:
#IBRION = 2
#NSW = 500
#POTIM = 0.2

#LORBIT   = 11

#LDAU      = .TRUE.
#LDAUTYPE  = 2
#LDAUL     = 2 -1 -1
#LDAUU     = 3.00 0.00 0.00
#LDAUJ     = 0.87 0.00 0.00
#LDAUPRINT = 2

LMAXMIX   = 4          ! Important: mix paw occupancies up to L=4
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

VASP µÚÒ»ÐÔÔ­ÀíºÍµç»¯Ñ§

» ²ÂÄãϲ»¶

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

Áù198

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï
jugengfans(½ð±Ò+1):лл²ÎÓë
yjr(½ð±Ò+1,VIP+0):лл£¡£¡ 8-7 09:01
½á¹¹ÓÅ»¯Ê±µÄ¸ø³öµÄÌåϵÐÔÖÊÊDz»¿ÉÐŵģ¬Ó¦¸Ã¿´½á¹¹ÓÅ»¯ºó½øÐÐ×ÔÇ¢¼ÆËãµÄ½á¹û
ÇîÀíÇóÕæÕæ¹á×ݺá½ÔÈëÓ½ÖÂÖª¸ñÎïÎﺬÃîÀí×Ü¿°Ñ°
3Â¥2009-08-07 08:51:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 12 ¸ö»Ø´ð

xirainbow

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
jugengfans(½ð±Ò+1):лл²ÎÓë
yjr(½ð±Ò+1,VIP+0):лл£¡£¡ 8-7 09:02
ÎÒÔÚESPRESSO¼ÆËãgraphene ribbonʱҲÓöµ½ÀàËÆµÄÇé¿ö¡£
×ö½á¹¹ÓÅ»¯Ê±£¬³öÀ´µÄÊǸö˳´ÅµÄ
×ö¾²Ì¬¼ÆËã³öÀ´ÊÇ·´Ìú´ÅµÄ£º£¨

¹Ø¼üÊÇÎÄÏ×±¨µÀµÄÊÇ·¹Ìú´ÅµÄ£º/
4Â¥2009-08-07 08:54:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

nkleof

Òø³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
jugengfans(½ð±Ò+1):лл²ÎÓë
yjr(½ð±Ò+2,VIP+0):ллÄúµÄÈÈÐÄ£¡ 8-7 12:34
ÒýÓûØÌû:
Originally posted by jugengfans at 2009-8-7 01:36:
RT£¬ÔڽṹÓÅ»¯ºóÎÒ°ÑNSWµÈ×¢Ê͵ô£¬½øÐо²Ì¬¼ÆË㣬
µ«ÊÇ£¬ÎªÊ²Ã´µÃ³öµÄ´Å¾Ø¸ù¸Õ²Å¼ÆËãʱµÄ³öÈë·Ç³£´ó£¡
½á¹¹ÓÅ»¯Ê±ÎҵĴžØÊÇ4.1£¬¾²Ì¬¼ÆËãºó±ä³ÉÁË6.7,ÕâÊÇÔõô»ØÊ£¿
¿ÒÇë¸÷λ°ï濴һϣ¬Ð»Ð»ÁË£¡

ÎÒ×÷¾² ...

ÄãÔÚ×ö¾²Ì¬¼ÆËãµÄʱºòûÓÐÊäÈëMAGMOMÖµ£¬ËùÒÔvaspĬÈϰ´ÕÕÌú´ÅÐòÓÅ»¯£¬ÓпÉÄܺÍÄãÔ­À´µÄ´Å½á¹¹²»Ïàͬ£¬¶øÇ¡ºÃÌåϵÔÚÌú´Å½á¹¹Ò²ÓиöÎȶ¨Ì¬£¬¾ÍµÃµ½Á˲»Í¬µÄ½á¹û¡£vasp˵Ã÷ÀïÃæÌáµ½¿ÉÒÔÔÚINCARÀïÉèÖÃICHARG=1ÈóÌÐò´ÓÇ°ÃæµÄCHGCARÎļþ¶ÁÈ¡µçºÉÃܶȣ¬Í¬Ê±Ò²¶ÁÈ¡´Å¾ØµÄÐÅÏ¢£¬µ«ÊǼ¸ºõºÜÄÑÒÔʵÓã¬ÒòΪ¸Ä±äÁËkµã»òÕßNBANDSµÈµÈ²ÎÊýºó£¬¿ÉÄÜÔì³É¶ÁÈ¡²»µ½ºÏÊʵĵçºÉÃܶȣ¬ËùÒÔÎÒÒ»Ö±¶¼ÔÚ¾²Ì¬¼ÆËãµÄʱºòÒ²ÉèÖÃMAGMOMÖµ£¬ÕâÑùºÍÓÅ»¯Ê±µÃµ½µÄ´Å¾Ø»ù±¾ÉÏÏàͬ¡£
5Â¥2009-08-07 09:49:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jugengfans

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by nkleof at 2009-8-7 09:49:

ÄãÔÚ×ö¾²Ì¬¼ÆËãµÄʱºòûÓÐÊäÈëMAGMOMÖµ£¬ËùÒÔvaspĬÈϰ´ÕÕÌú´ÅÐòÓÅ»¯£¬ÓпÉÄܺÍÄãÔ­À´µÄ´Å½á¹¹²»Ïàͬ£¬¶øÇ¡ºÃÌåϵÔÚÌú´Å½á¹¹Ò²ÓиöÎȶ¨Ì¬£¬¾ÍµÃµ½Á˲»Í¬µÄ½á¹û¡£vasp˵Ã÷ÀïÃæÌáµ½¿ÉÒÔÔÚINCARÀïÉèÖÃICHARG=1ÈÃ³Ì ...

ÄÇôÈç¹ûÕâ¸ö¾²Ì¬ÓÅ»¯µÄÄÜÁ¿±È½á¹¹ÓÅ»¯Ê±¸ø³öµÄÄÜÁ¿µÍ0,¿ÉÒÔÈÏΪÕâ¸ö´Å¾ØÊÇÌåϵ×îÎÈ̬ʱµÄ´Å¾ØÃ´£¿
6Â¥2009-08-07 12:35:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 286Çóµ÷¼Á +5 Faune 2026-03-21 5/250 2026-03-21 14:37 by lature00
[¿¼ÑÐ] 336Çóµ÷¼Á +3 rmc8866 2026-03-21 3/150 2026-03-21 11:16 by Çóµ÷¼Ázz
[¿¼ÑÐ] ¶þ±¾¿ç¿¼Ö£´ó²ÄÁÏ306Ó¢Ò»Êý¶þ +3 z1z2z3879 2026-03-17 3/150 2026-03-21 02:29 by JourneyLucky
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +4 ÉúÎ﹤³Ìµ÷¼Á 2026-03-17 8/400 2026-03-21 02:12 by JourneyLucky
[¿¼ÑÐ] 308Çóµ÷¼Á +3 °¢½ã°¢½ã¼Ò°¡ 2026-03-18 3/150 2026-03-20 23:24 by JourneyLucky
[¿¼ÑÐ] ¿¼Ñе÷¼ÁÇóÑ§Ð£ÍÆ¼ö +3 ²®ÀÖ29 2026-03-18 5/250 2026-03-20 22:59 by JourneyLucky
[¿¼ÑÐ] 323Çóµ÷¼Á +3 ÍÝСͰ 2026-03-18 3/150 2026-03-20 22:54 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +4 @taotao 2026-03-19 4/200 2026-03-20 22:14 by JourneyLucky
[¿¼ÑÐ] 350Çóµ÷¼Á +5 weudhdk 2026-03-19 5/250 2026-03-20 22:04 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ»¯Ñ§£¨0703£©×Ü·Ö337Çóµ÷¼Á +8 niko- 2026-03-19 9/450 2026-03-20 21:57 by luoyongfeng
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ289·Ö +3 @taotao 2026-03-19 3/150 2026-03-20 21:34 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +11 Ymlll 2026-03-18 15/750 2026-03-20 19:40 by ¶¡¶¡*
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +10 ÄÝÄÝninicgb 2026-03-15 14/700 2026-03-19 22:59 by ѧԱ8dgXkO
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +7 Ϊѧ666 2026-03-16 7/350 2026-03-19 14:48 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 0703»¯Ñ§ 305Çóµ÷¼Á +4 FY_yy 2026-03-14 4/200 2026-03-19 05:54 by anny19840123
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] 302Çóµ÷¼Á +4 С¼Öͬѧ123 2026-03-15 8/400 2026-03-17 10:33 by С¼Öͬѧ123
[¿¼ÑÐ] ¶«ÄÏ´óѧ364Çóµ÷¼Á +5 JasonYuiui 2026-03-15 5/250 2026-03-16 21:28 by ľ¹Ï¸à
[¿¼ÑÐ] 304Çóµ÷¼Á +3 ÂüÊâ2266 2026-03-14 3/150 2026-03-16 16:39 by houyaoxu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û