Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2370  |  »Ø¸´: 8

ddang100

Òø³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿½á¹¹ÓÅ»¯ºó£¬¾²Ì¬¼ÆË㾹Ȼʧ°Ü£¿

¶ÔÒ»¸ö¹¹ÐͽṹÓÅ»¯ºó£¬½á¹¹ÓÅ»¯³É¹¦À²£¬½øÐо²Ì¬¼ÆËãËãÐÔÖʵÄʱºò¾¹È»Ëãµ½Ò»°Ù¶à²½Ê§°ÜÀ²£¬Ò²Ã»Óиü¶àµÄÌáʾÐÅÏ¢£¬ÕâÊÇÔõô»ØÊ°¡£¬ÒÔǰûÓÐÓöµ½¹ý¡£´ó¼ÒÓÐË­Óöµ½¹ýÕâÖÖÇé¿ö£¿Ôõô½â¾öµÄ£¬ÖØÐ¾²Ì¬¼ÆË㣿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

¡ï ¡ï
gavinliu7390(½ð±Ò+2):лл½»Á÷£¡ 2010-08-26 20:10:55
ddang100(½ð±Ò+1): 2010-08-27 10:46:34
Ä㾲̬¼ÆËãµÄʱºò£¬¿ÉÄÜÊÇISTART=0,ICHARG=2µÄ¡£Õâ¸ö¸úÄãµÄµç×Óµü´ú²ÎÊýÉèÖÃÓйء£µç×Ó×ÔÇ¢40²½ÒÔÄÚ²»ÊÕÁ²£¬ÎÊÌâÓÐÁ½ÖÖÇé¿ö£º¼¸ºÎ½á¹¹ÓÅ»¯²»ºÏÀí£»»òÕßµç×Óµü´ú²ÎÊýÉèÖò»ÕýÈ·£¨±ÈÈçISMEAR,KPOINTS£¬ALGO,SIGMAµÈ£©


ºÇºÇ¡£ÓôÃÆ¡£

½ñÌì»Ø´ðÎÊÌâÓÖûÓп´Çå·ÖÀà¡£¾ÓÈ»ÊÇMS.

Ï£Íû¿ÉÒÔ×÷Ϊ²Î¿¼¡£Èç¹ûÄã×öµÄ»¹ÊÇÒÔÃܶȷºº¯ÀíÂÛΪ»ù´¡µÄ¼ÆËãµÄ»°£¬µç×Ó×ÔÇ¢¹ý³ÌµÄ²ÎÊýÉèÖÃÓ¦¸Ã²î²»¶à°É£¿Ï£Íû¿ÉÒԲο¼¡£

[ Last edited by cenwanglai on 2010-8-26 at 21:07 ]
2Â¥2010-08-26 19:26:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ddang100

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by cenwanglai at 2010-08-26 19:26:43:
Ä㾲̬¼ÆËãµÄʱºò£¬¿ÉÄÜÊÇISTART=0,ICHARG=2µÄ¡£Õâ¸ö¸úÄãµÄµç×Óµü´ú²ÎÊýÉèÖÃÓйء£µç×Ó×ÔÇ¢40²½ÒÔÄÚ²»ÊÕÁ²£¬ÎÊÌâÓÐÁ½ÖÖÇé¿ö£º¼¸ºÎ½á¹¹ÓÅ»¯²»ºÏÀí£»»òÕßµç×Óµü´ú²ÎÊýÉèÖò»ÕýÈ·£¨±ÈÈçISMEAR,KPOINTS£¬ALGO,SIGMAµÈ£©

ллÄ㣬Äã˵µÄÊÇvaspµÄÇé¿ö°É£¬ÎÒûÓÐ˵Çå³þ£¬ÎÒÊÇÓÃdmol3×öµÄ¡£
3Â¥2010-08-26 20:31:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ddang100

Òø³æ (СÓÐÃûÆø)

»á²»»áÊÇÒòΪÎÒÔÚ×öenergy¼ÆËãµÄʱºòµÄelectronicÖÐkµãÉèÖÃÊÇk point set :1X1X2£¬¶øÔÚ̬ÃܶÈÀïÃæpropertiesÖÐÉèÖÃDOS k-points :1X1X8µÄÔµ¹Ê°¡£¬ÕâÁ½¸öµØ·½Äܲ»ÄÜÉèÖõIJ»Ò»Ñù°¡?ÎÒÊÇÏëÔÚ¼ÆËã̬ÃܶȵÄʱºòÔö¼ÓKµã£¬ÊÇÔÚ²»ÊÇÕâÑù×ö°¡¡£

»¹ÊÇÈç¹ûÏë¼ÆËã̬ÃܶȵÄʱºòÔö¼ÓKµã£¬¾ÍÔÚelectronicÖÐÉèÖÃKµãµÄµØ·½Ôö¼Ó£¬ºóÃæproperties ÖеÄKµã±£³Ö²»±ä¡£
лл£¬

ÁíÍ⣺¼ÆËãÌ«ÃܶÈʱµÄK µãÊý´ó¸ÅÓ¦¸ÃÊǽṹÓÅ»¯ÊǵÄkµãÊýµÄ¶àÉÙ±¶ºÏÊʰ¡£¿£¿

[ Last edited by ddang100 on 2010-8-26 at 22:34 ]
4Â¥2010-08-26 21:35:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sw-2384

ľ³æ (ÕýʽдÊÖ)

¡ï
cenwanglai(½ð±Ò+1):¹ÄÀø»ØÌû£¬ºÇºÇ¡£ÎÒÒ²¾­³£Ï뵱ȻµÄ·¸´í¡£ 2010-08-27 18:02:50
ddang100(½ð±Ò+1): 2010-08-27 21:42:18
LMAXMIX=4 for d elements
LMAXMIX=6 for f elements
±§Ç¸£¬ÒÔΪÊÇVASP

[ Last edited by sw-2384 on 2010-8-27 at 16:19 ]
5Â¥2010-08-27 16:17:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ddang100

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by sw-2384 at 2010-08-27 16:17:06:
LMAXMIX=4 for d elements
LMAXMIX=6 for f elements
±§Ç¸£¬ÒÔΪÊÇVASP

[ Last edited by sw-2384 on 2010-8-27 at 16:19 ]

ͬÑùллÄãµÄ¹Ø×¢
6Â¥2010-08-27 21:42:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

carlaty

½ð³æ (ÕýʽдÊÖ)

ddang100(½ð±Ò+1): 2010-08-28 19:10:08
ÒýÓûØÌû:
Originally posted by ddang100 at 2010-08-26 21:35:18:
»á²»»áÊÇÒòΪÎÒÔÚ×öenergy¼ÆËãµÄʱºòµÄelectronicÖÐkµãÉèÖÃÊÇk point set :1X1X2£¬¶øÔÚ̬ÃܶÈÀïÃæpropertiesÖÐÉèÖÃDOS k-points :1X1X8µÄÔµ¹Ê°¡£¬ÕâÁ½¸öµØ·½Äܲ»ÄÜÉèÖõIJ»Ò»Ñù°¡?ÎÒÊÇÏëÔÚ¼ÆËã̬ÃܶȵÄʱºòÔö¼ÓKµã ...

¿ÉÒÔ²»Ò»ÑùµÄ
7Â¥2010-08-28 10:27:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lili_123

½ð³æ (ÕýʽдÊÖ)

¡ï
163.com(½ð±Ò+1):лл»ØÌû½»Á÷¡­¡­ 2010-09-15 08:07:27
¿ÉÄÜÊÇÄãÑ¡µÄѹǿ̫¸ßÁË£¬·¢ÉúÁËÏà±ä
8Â¥2010-09-14 22:53:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gongjijun

ľ³æ (ÕýʽдÊÖ)

ÎÒ³£Óöµ½£¬Ò»°ã¾ÍÊǽµµÍÊÕÁ²±ê×¼£¬ÎÒÒ²²»ÖªµÀÕâô×öÊÇ·ñºÏÊÊ£¡
9Â¥2010-09-15 09:30:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ddang100 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +13 ÄãºÃÃ÷ÌìÄãºÃ 2026-04-07 15/750 2026-04-07 19:41 by wenqingshen
[¿¼ÑÐ] »¯¹¤Çóµ÷¼Á£¡ +24 RichLi_ 2026-04-06 24/1200 2026-04-07 17:17 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ¿¼Ñе÷¼Á +5 ±ù±ù£¬£¬£¬ 2026-04-07 5/250 2026-04-07 16:49 by à£à£à£0119
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©273Çóµ÷¼Á +14 ÀóÌâÄÏǽ 2026-04-05 15/750 2026-04-07 16:29 by ¿É¿Ú¿ÉÀÖ²»¼Ó±ùØ
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +11 Ò»ÑùYWY 2026-04-07 11/550 2026-04-07 15:13 by shdgaomin
[¿¼ÑÐ] 295Çóµ÷¼Á +18 xndjjj 2026-04-04 19/950 2026-04-07 11:02 by wangjy2002
[¿¼ÑÐ] 385·Ö ÉúÎïѧ£¨071000£©Çóµ÷¼Á +12 qf626 2026-04-01 12/600 2026-04-06 17:36 by 52305043001
[¿¼ÑÐ] 338Çóµ÷¼Á +4 wxygxsaaaaa 2026-04-06 4/200 2026-04-06 17:14 by ÉÐË®¸óÖ÷
[¿¼ÑÐ] Çóµ÷¼ÁÇóµ÷¼Á +8 121. 2026-04-02 8/400 2026-04-05 20:15 by lys0704
[¿¼ÑÐ] ¿¼Ñе÷¼ÁÉúѰÕÒµ¼Ê¦ +3 ¹ËÕ°¿¼Ñа¡ 2026-04-05 3/150 2026-04-05 18:18 by à£à£à£0119
[¿¼ÑÐ] µ÷¼ÁÇóÖú +10 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-02 13/650 2026-04-05 09:41 by sam3303
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +7 dxyµ÷¼Á 2026-04-04 7/350 2026-04-05 09:15 by İÇï26
[¿¼ÑÐ] 344²ÄÁÏÓ뻯¹¤µ÷¼Á +9 µ÷¼ÁÉϰ¶«^ 2026-04-03 9/450 2026-04-04 23:10 by happyddm
[¿¼ÑÐ] ÇóÉúÎïѧµ÷¼Á +14 15172915737 2026-04-01 14/700 2026-04-04 20:13 by babysonlkd
[¿¼ÑÐ] Çóµ÷¼Á +8 akdhjs 2026-04-03 8/400 2026-04-03 18:17 by ´÷άING
[¿¼ÑÐ] 326·ÖÇóµ÷¼Á +3 ÓÚÊǺõÄØ 2026-04-01 5/250 2026-04-03 14:23 by ÓÚÊǺõÄØ
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 Àîľ×Ó0120 2026-04-02 5/250 2026-04-02 21:45 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ·¶´óѧ-22408¼ÆËã»ú-292·Ö-Çó»ªÄÏʦ·¶´óѧµ÷¼Á +4 °®¶ÁÊéµÄСöùÓã 2026-04-02 4/200 2026-04-02 18:35 by Çóµ÷¼Ázz
[¿¼ÑÐ] 324Çóµ÷¼Á +5 ÏëÉÏѧÇóµ÷ 2026-04-01 6/300 2026-04-02 10:16 by sanrepian
[¿¼ÑÐ] 303·Ö 0807ѧ˶Çóµ÷¼Á +3 TYC3632 2026-04-01 3/150 2026-04-01 19:24 by lwk2004
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û