Znn3bq.jpeg
²é¿´: 15941  |  »Ø¸´: 314

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

¡ï ¡ï
aylayl08(½ð±Ò+2):ллÌáʾ 2010-05-19 20:49:39
ÒýÓûØÌû:
Originally posted by aasan at 2010-05-09 14:11:42:
ÐèÒª¼ÆËãµÄÊÇSmFe2µÄ´ÅÐÔ£¬°´ÕÕºòÖù·åµÄ½Ì³ÌÕâÑùÉèÖãº
INCARÎҸоõÓкܴóµÄÎÊÌ⣺
SYSTEM = SmFe2
ISTART = 0; ICHARG = 2
ENCUT = 250 eV
ISMEAR = -5
GGA = PE; VOSKOWN = 1
ISPIN = 2
MAGMOM = 1
PR ...

³öÏÖÕâÑùµÄ´íÎó£¬Ó¦¸ÃÊÇÄã±àÒëµÄvaspµÄÎÊÌâ¡£²»Ó¦¸ÃÊÇINCARµÄÎÊÌâ¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
21Â¥2010-05-10 08:42:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

aasan

½ð³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by gavinliu7390 at 2010-05-10 08:42:55:

³öÏÖÕâÑùµÄ´íÎó£¬Ó¦¸ÃÊÇÄã±àÒëµÄvaspµÄÎÊÌâ¡£²»Ó¦¸ÃÊÇINCARµÄÎÊÌâ¡£

лл£¬¿ÉÊÇÎÒÓÃÀ´¼ÆËãAlµÄʱºò¾Í²»»á³öÏÖÕâ¸öÎÊÌâ¡£¡£¡£²»½âÖС£¡£
22Â¥2010-05-10 15:12:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

meimeinn

Òø³æ (СÓÐÃûÆø)

ÇóÖú

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
°æÖ÷ÄúºÃ£¡
ÏëÇë½ÌÒ»ÏÂÓÃSutton-Chen×ö¶¯Á¦Ñ§Ê±£¬ÔõÑùÉèÖúϽðÖеÄm,n,c,»¹Óн»»¥×÷ÓÃÄÜ£¿¾´ÇëÖ¸½Ì
23Â¥2010-05-12 09:46:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

ÒýÓûØÌû:
Originally posted by meimeinn at 2010-05-12 09:46:37:
°æÖ÷ÄúºÃ£¡
ÏëÇë½ÌÒ»ÏÂÓÃSutton-Chen×ö¶¯Á¦Ñ§Ê±£¬ÔõÑùÉèÖúϽðÖеÄm,n,c,»¹Óн»»¥×÷ÓÃÄÜ£¿¾´ÇëÖ¸½Ì

²»ºÃÒâ˼£¬ÎÒҲû×ö¹ýÕâ·½ÃæµÄÑо¿¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
24Â¥2010-05-12 21:30:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

meimeinn

Òø³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
»¹ÊǷdz£¸Ðл°æÖ÷µÄ»Ø´ð
25Â¥2010-05-13 20:22:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mxiangying

гæ (СÓÐÃûÆø)

VASP½øÐÐDFT+HF¼ÆËãµÄÎÊÌ⣿

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
±¾ÈËĿǰÓÃVASP»ùÓÚDFT+HF·½·¨½øÐа뵼Ìå²ÄÁϼÆË㣬Óöµ½ÈçÏÂÎÊÌ⣺

£¨1£©ÔÚINCARÖÐÉèÖÃÁËÀë×Ó°ë¾¶ºÍ´Å¾Øºó£¬°´ÀíÔÚOUTCARÖÐÓ¦¸ÃÊä³öPDOSºÍÔ­×ӴžØÐÅÏ¢£¬¿ÉÊÇDFT+HF¼ÆËãûÓиø³öÏà¹ØÐÅÏ¢¡££¨ÒÔǰÓÃgga+U·½·¨¾ù»áµÃµ½PDOSºÍÔ­×ӴžØÐÅÏ¢£©±¾È˲ÂÏëÓÃHF·½·¨±ØÐëÁîNPAR²»Îª1£¬¶øPDOSºÍÔ­×ӴžØÐÅÏ¢±ØÐëÁîNPAR=1²ÅÄÜÆÀ¼Û£¬Á½Õßì¶Ü£¬ËùÒԵò»µ½PDOSºÍÔ­×ӴžØÐÅÏ¢¡£²»ÖªÕâÑùÀí½â¶Ô²»¶Ô£¬ÊDZ¾ÈËÉèÖÃÓÐÎ󣬻¹ÊÇDFT+HF·½·¨¾ÍÊÇÕâÑù£¬µ½µ×ÓÐûÓа취½â¾ö¡£

£¨2£©ÓÃline-mode·½·¨ÉèÖÃKPOINTSÎļþ½øÐÐÄÜ´ø¼ÆË㣬»áÌáʾÓÐÁ½¸öKµã£¨¾­·ÖÎöÊÇGAMMAµã£©Î»ÖÃÖØºÏ£¬HF¾Ü¾ø¼ÆËã¡£¶øÍ¬ÑùµÄKµãÉèÖÃÔÚGGA+U¼ÆËãÖкÁÎÞÎÊÌ⣬²»ÖªÓ¦ÈçºÎ½â¾ö¡£

¸Ð¾õ´ÅÐÔ²ÄÁϼÆËã±È½ÏÂé·³£¬+U·½·¨ºÁ²»½²Àí£¬HF·½·¨¼ÆËãºÄʱ£¬ÓÖÓÐÈçÉÏÎÊÌ⣬ϣÍû¸ßÊÖÖ¸½Ì£¡
Ô»ÐÂÔÂÒì
26Â¥2010-05-14 17:52:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

ÒýÓûØÌû:
Originally posted by mxiangying at 2010-05-14 17:52:21:
±¾ÈËĿǰÓÃVASP»ùÓÚDFT+HF·½·¨½øÐа뵼Ìå²ÄÁϼÆË㣬Óöµ½ÈçÏÂÎÊÌ⣺

£¨1£©ÔÚINCARÖÐÉèÖÃÁËÀë×Ó°ë¾¶ºÍ´Å¾Øºó£¬°´ÀíÔÚOUTCARÖÐÓ¦¸ÃÊä³öPDOSºÍÔ­×ӴžØÐÅÏ¢£¬¿ÉÊÇDFT+HF¼ÆËãûÓиø³öÏà¹ØÐÅÏ¢¡££¨ÒÔǰÓÃgga+U·½·¨¾ù ...

Äã˵µÄÕâ·½ÃæÎÊÌ⣬ÎÒ»¹ÕæÃ»×ö¹ý¡£Îҵÿ´¿´ÔÙ´ð¸´Äã¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
27Â¥2010-05-14 23:02:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mxiangying

гæ (СÓÐÃûÆø)

GGA+U

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
GGA+UµÄU²ÎÊýÓÐûÓÐÉÏÏÞ£¬×î´ó¿É¼Óµ½¶àÉÙ£¿
Ô»ÐÂÔÂÒì
28Â¥2010-05-16 19:59:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

¡ï ¡ï
aylayl08(½ð±Ò+2):лл 2010-05-19 20:50:00
ÒýÓûØÌû:
Originally posted by mxiangying at 2010-05-16 19:59:35:
GGA+UµÄU²ÎÊýÓÐûÓÐÉÏÏÞ£¬×î´ó¿É¼Óµ½¶àÉÙ£¿

Ò»°ãÐèÒª¼ÓUºó£¬¸úÊÔÑé¶Ô±È¡£
µ«U¼Óµ½Ò»¶¨³Ì¶È£¬¾ÍÊÇhubbardÄ£ÐÍÁË¡£ ¼´ËùÓеĵç×Ó×ÔÐý¶¼Æ½ÐÐÅÅÁС£
ËùÒÔU»¹ÊÇÐèÒªºÏÊÊ¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
29Â¥2010-05-16 21:45:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mxiangying

гæ (СÓÐÃûÆø)

Òª²»Òª¼ÓU£¿

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ĿǰûÓÐʵÑé½á¹û¿ÉÒÔ¶ÔÕÕ£¬ÇëÎʲÄÁÏÖк¬Cu, TiÔªËØ£¬¼ÆËãʱҪ²»Òª¼ÓU£¿
Ô»ÐÂÔÂÒì
30Â¥2010-05-27 20:09:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ gavinliu7390 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏר˶³õÊÔ·Ö332Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ£¬ +4 ¹ÊÈË?? 2026-04-09 4/200 2026-04-09 13:39 by laoshidan
[¿¼ÑÐ] ²ÄÁÏר˶µ÷¼Á +15 ¹þ¹þ¹þºðºðºð¹þ 2026-04-07 16/800 2026-04-09 08:33 by byk122723822
[¿¼ÑÐ] Çóµ÷¼Á +8 ³Ô¿Ú±ù¼¤Áè 2026-04-07 8/400 2026-04-09 08:03 by 5268321
[¿¼ÑÐ] ²ÄÁÏ334Çóµ÷¼Á +21 Eecho# 2026-04-03 21/1050 2026-04-08 22:55 by Öí»á·É
[¿¼ÑÐ] »úеר˶273ÇëÇóµ÷¼Á +6 ¸ýÉêÈÉÉê 2026-04-07 6/300 2026-04-08 22:41 by bljnqdcc
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +6 ÏàÐűػá¹ââÍòÕ 2026-04-07 7/350 2026-04-08 16:49 by tjzhao
[¿¼ÑÐ] µç×ÓÐÅÏ¢346 +4 zuoshaodian 2026-04-08 4/200 2026-04-08 11:54 by zzucheup
[¿¼ÑÐ] Ò»Ö¾Ô¸211µç×ÓÐÅÏ¢347Çóµ÷¼Á +3 554916 2026-04-03 3/150 2026-04-07 23:22 by ÈçÈôʱ¹âµ¹Á÷
[¿¼ÑÐ] 304Çóµ÷¼Á +4 luoye0105 2026-04-05 4/200 2026-04-06 21:05 by ľ×Ó¾ý1218
[¿¼ÑÐ] 332Çóµ÷¼Á +17 ССÃÏ... 2026-04-05 18/900 2026-04-06 09:51 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 319Çóµ÷¼Á +3 handrui 2026-04-05 3/150 2026-04-06 09:33 by jp9609
[¿¼ÑÐ] 313Çóµ÷¼Á +5 º£ÈÕº£ÈÕ 2026-04-04 5/250 2026-04-05 15:52 by jndximd
[¿¼ÑÐ] Çóµ÷¼Á +3 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-04 3/150 2026-04-04 12:19 by Éá¶øºóµÃ
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358 +6 cs0106 2026-04-03 6/300 2026-04-04 11:20 by w_xuqing
[˶²©¼ÒÔ°] ÇóÀÏʦÊÕÁô +9 lllq123 2026-04-03 9/450 2026-04-03 13:48 by ºôÎü¶¼ÊǼõ·Ê
[¿¼ÑÐ] 330Çóµ÷¼Á +3 °×ÉñÎØºôºô 2026-04-02 3/150 2026-04-03 10:15 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +4 Ò»ÑùYWY 2026-04-03 4/200 2026-04-03 09:48 by À¶ÔÆË¼Óê
[¿¼ÑÐ] µ÷¼Á +7 ìíáº. 2026-04-02 7/350 2026-04-03 09:11 by »¨ß»¹Ç·600
[¿¼ÑÐ] 312Çóµ÷¼Á +6 ССī123 2026-04-02 7/350 2026-04-03 07:32 by jsw79
[¿¼ÑÐ] 302Çóµ÷¼Á +9 zyxÉϰ¶£¡ 2026-04-02 9/450 2026-04-02 23:07 by Âí¶ù¿ì¿ìµØÅÜ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û