24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 2080  |  »Ø¸´: 16

luxia0210

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

GG

¡ï
zmrright(½ð±Ò+1):лл²ÎÓë
£¬ÔÚ׬¸ö½ð±Ò¹þ
DZÐİÙÄ꣬ΪÇóÒ»°Ü£¡
11Â¥2010-05-04 18:50:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

acridine

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
xiaohunhun(½ð±Ò+3):xiexie 2010-05-04 20:55:00
Â¥Ö÷µÄÓïÐòÓеãÂÒ°¡£¬ËƺõºÜ´Òæ¡£
>1. ÎÒÔÚËãLiBH4,µ«ÊÇÎÒµÄk-point ×ÜÊÇŪ²»ºÃ£¬ÎÒÏëÓ¦¸ÃÊÇÓë¾§ÌåµÄ¾§¸ñ²ÎÊýÓйأ¬ÊDz»Êǰ¡
kµÄÉèÖò»½ö½öºÍ¾§¸ñ²ÎÊýÓйأ¬ÓëÄã¼ÆËãµÄ²ÄÁÏ¡¢ÒªÌÖÂÛÐÔÖʵȵȶ¼ÓйØÏµ¡£×¼È·µÄÉèÖÃk-piont¾ÍÈçͬ¥Éϸ÷λÌáµ½µÄ¡°ÊÕÁ²ÐÔ²âÊÔ¡±

>2. ÎÒÔÚ runµÄʱºò×ÜÊDZ¨´í£¬ÎÒÏëÓ¦¸ÃÊÇk-point ³ö´íÁË¡£ÎҸıäΪСµÄ¾ÍºÃÁË¡£¡£¡£µ«ÊÇզȷ¶¨ÄØ¡£¡£¡££¿
ÕâÀï¸ø³öµÄÐÅϢ̫ÉÙ£¬ÔÚ¸ø³ö´íÎóÐÅϢ֮ǰ£¬È·ÊµÎÞ·¨È·¶¨ÊÇ·ñÊÇkµãÉèÖõÄÎÊÌâ¡£±ÈÈçÄÚ´æ²»×ãÒ²»á³öÏÖÕâÖÖÏÖÏ󣺸߾«¶È³ö´í£¬½µµÍ¾«¶È²Å¿ÉÒÔ¼ÆËãÏÂÈ¥¡£
12Â¥2010-05-04 19:36:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

awmc2008

ÖÁ×ðľ³æ (ÎÄ̳¾«Ó¢)

ѧϰÕß

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ѧϰѧϰ£¬Ð»Ð»¸ßÊÖ¡£
xuexizhe
13Â¥2010-05-04 22:48:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zmrright

½ð³æ (ÖøÃûдÊÖ)

лл£¬ÎÒËÑһϡ£¡£¡£

ÒýÓûØÌû:
Originally posted by guifan at 2010-05-03 22:13:50:
ÍüÁËÌáÐÑһϣ¬¿ÉÒÔ¹Ø×¢½ðÊôËùµÄºúÇàÃç½ÌÊÚ£¬Ö±½Ó¼ìË÷ËûµÄÎÄÕ¾ÍÄÜ·¢ÏÖ

ллÄãºÃ¡£¡£¡£
×öºÃ×ÔÎÒ£¬²»Í÷´ËÉú
14Â¥2010-05-04 23:21:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zmrright

½ð³æ (ÖøÃûдÊÖ)

лл

ÒýÓûØÌû:
Originally posted by acridine at 2010-05-04 19:36:27:
Â¥Ö÷µÄÓïÐòÓеãÂÒ°¡£¬ËƺõºÜ´Òæ¡£
>1. ÎÒÔÚËãLiBH4,µ«ÊÇÎÒµÄk-point ×ÜÊÇŪ²»ºÃ£¬ÎÒÏëÓ¦¸ÃÊÇÓë¾§ÌåµÄ¾§¸ñ²ÎÊýÓйأ¬ÊDz»Êǰ¡
kµÄÉèÖò»½ö½öºÍ¾§¸ñ²ÎÊýÓйأ¬ÓëÄã¼ÆËãµÄ²ÄÁÏ¡¢ÒªÌÖÂÛÐÔÖʵȵȶ¼ÓйØÏµ¡£×¼È·µÄ ...

ÎÒ³¢ÊÔһϡ£¡£¡£Ð»Ð»
×öºÃ×ÔÎÒ£¬²»Í÷´ËÉú
15Â¥2010-05-04 23:23:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zmrright

½ð³æ (ÖøÃûдÊÖ)

¸ÕËѼ¯µÄ£¬ËäȻû̫¶®£¬µ«ÊÇ´ó¼ÒÉÌÁ¿¿´¡£¡£¡£

¡ï ¡ï
aylayl08(½ð±Ò+2):¹ÄÀøÒ»ÏÂÌÖÂÛ 2010-05-07 19:55:52
´ó¼ÒºÃ£º

ÎÒ¸ù¾Ý×Ô¼ºÔÚ¼ÆËã¹ý³ÌÖÐÓöµ½µÄÊÕÁ²ÐÔµÄÎÊÌ⣬×öÁËÒ»µã¹ØÓÚCASTEP¼ÆËã²ÎÊýµ÷ÊÔµÄ×ܽᡣµ±È»£¬ÕâЩֻÊÇÎҵĸöÈËÐĵÃÌå»á£¬´ó¼ÒÈç¹û¾õµÃÓÐʲôÎÊÌâÇëÌá³öÖ¸Õý£¬»òÊÇÈç¹ûÓÐ×Ô¼º¶Àµ½µÄ¼û½â£¬Çë¸úÌû¼ÓÉÏÀ´£¬¹©´ó¼ÒÒ»ÆðѧϰÌá¸ß¡£

Èç¹û¼ÆËãÔÚMax. cycleÈ«²¿ÓÃÍêÖ®ºóÈÔÈ»²»ÄÜÊÕÁ²£¬ÒªÏȲ鿴һÏÂ.castepÎļþ£¬Èç¹ûÄÜÁ¿±È¸Õ¿ªÊ¼¼ÆËãʱÓÐÃ÷ÏÔϽµ£¬¶øÇÒÕ𶯷ù¶ÈÒ²Ã÷ÏÔ¼õС£¬Ö»ÊÇ»¹Ã»Óнµµ½ÊÕÁ²±ê×¼ÒÔÏ£¬ÄÇ˵Ã÷Max. cycle»¹²»¹»£¬ÒªÔö¼ÓÕâ¸öÊýÖµ¡£

µ«¶àÊýÇé¿öÏ£¬ÎÒÃǻᷢÏÖ£¬ÄÜÁ¿²¢Ã»ÓбȸտªÊ¼¼ÆËãʱµÄÄÜÁ¿ÓÐÃ÷ÏÔϽµ£¬¶øÊÇÎ§ÈÆ×Åij¸öƽ¾ùÖµÔÚ·´¸´µØÕðµ´£¬¶øÇÒÕ𶯷ù¶ÈҲûÓмõС¡£ÄÇ˵Ã÷ÊDzÎÊýÉ趨µÄÎÊÌ⣬´Ëʱ¾ÍËãÔÙÔõôÔö¼ÓMax. cycleµÄÊýÖµ£¬¼ÆËã×îÖÕ»¹ÊDz»»áÊÕÁ²µÄ¡£

Õâ¸öʱºò£¬×îºÃÊÇÔö¼Óenergy cutoffµÄÊýÖµ£¬½µµÍK point setµÄÊýÖµ£¬Ôö¼Ósmearing widthÊýÖµ£¨µ±È»£¬Èç¹ûͨ¹ýµ÷ÊÔǰÁ½¸öÊýÖµ¾Í¿ÉÒÔʹ¼ÆËãÊÕÁ²µÄ»°£¬¾Í×îºÃ²»Òª¶¯Õâ¸öÊýÖµ£©¡£

ÔÙÓУ¬Èç¹û¼ÆËãÊÇʹÓõÄdensity mixingµÄ»°£¬ÄÇÒª½«mix_charge_amp£¬mix_spin_ampµÄÊýÖµ½µµÍ£¬½«mix_energy_cutoffµÄÊýÖµÔö¼Óµ½energy cutoffÊýÖµµÄ3µ½4±¶£¬Ôö¼Ómix_history_lengthµÄÊýÖµ¡£

µ±È»£¬Èç¹ûµ÷ÊÔÉÏÃæµÄ²ÎÊýÈÔÈ»·¢ÏÖÊÕÁ²ºÜÐÁ¿àµÄ»°£¬¾Í½«mixing schemeת³ÉAll Band/EDFT,Õâ»á½â¾öÊÕÁ²ÎÊÌ⣬µ«ÊǼÆËãʱ¼ä½«»áÊÇʹÓÃdensity mixing¼ÆËãËùÓÃʱ¼äµÄ3±¶ÒÔÉÏ¡£


×ܽáµÄͦºÃµÄ£¬µ«ÊÇÖ¸³ö¼¸µã²»×㣬¼´£º

1. ²ÎÊýµ÷ÊÔ¹ýÓÚ¾­Ñ黯£¬Èç¹ûÂ¥Ö÷ÄܽáºÏ¶Ô³ÌÐòÔ­ÀíµÄÈÏʶ£¬ »òÐíÄܹ»°Ñÿ¸ö²ÎÊýµ÷½ÚµÄÒâÒ司²ûÊöµÄ¸üΪÇåÎúЩ£» ´ÓÓÅ»¯Ëã·¨£¬ ÌåÏµÌØÐÔ£¬ ÎïÀí¹ý³ÌµÈ·½Ãæ×ÅÊÖÀ´½øÐзÖÎö£¬ »òÐí¿ÉÒԵõ½¸ü¼ÓÈ«ÃæµÄÈÏʶ£¨Èç¹ûÂ¥Ö÷Äܹ»½áºÏÉÏÊöÄÚÈݶÔCASTEPÊÕÁ²½øÐÐÏêϸµÄ·ÖÎöºÍ×ܽáµÄ»°£¬ÎһῼÂǽÓÊÜÂ¥Ö÷µÄÎÄÕ£¬²¢ÇÒ·¢±íÔÚСľ³æ¼ÆËãÓëÄ£ÄâÑо¿RCSÆÚ¿¯ÉÏ£©¡£

2. ½¨ÒéÂ¥Ö÷ÔÚ½øÐÐÆ½Ã沨DFTÓÅ»¯Ö®Ç°£¬Í¨¹ýÆäËûµÄ°ì·¨£¬ ±ÈÈç¾­µäÁ¦Ñ§ÓÅ»¯ÒÔ¼°DMolÖоÖÓò²¨º¯Êý½øÐÐÓÅ»¯£¬ ÕâÑùµÄ»°£¬¿ÉÒÔ°ïÖúCASTEPÔÚ×î¶ÌµÄʱ¼äÄÚÕÒµ½ºÏÊʵÄ×îСֵ£¬ Ò²¾ÍÊÇͨ³£ÒâÒåÉÏ˵µÄ¼Ó¿ìÊÕÁ²¡£


great!
ÆäʵÔÚ×öÊÕÁ²ËÙ¶ÈÎÞ·ÇÊÇÁ½¸öÄ¿µÄ£º£±£¬¼ÆË㾫¶ÈÒª¸ß£»£²¼ÆËãËÙ¶ÈÒª¿ì£®
Ò»°ãÆ½Ãæ²¨³ÌÐò£¬ÔÚ¼ÆË㾫¶ÈÉÏ£¬Ö÷ÒªÐèÒª²âÊÔecut(µ¹¿Õ¼äµÄ×î´óÆ½Ãæ²¨½Ø¶Ï£¬ÀíÂÛÉÏÒªÇóÎÞÇî´ó£¬ÒòΪÄÇÑù»ùʸ²ÅÊÇÍ걸µÄ£®µ«Êµ¼ÊÉϲ»ÐèÒª£¬Ò²×ö²»µ½)£®»¹ÓоÍÊÇ£ëµãÈ¡Ñù£®ÀíÂÛÉÏÒª¼ÆËãÎÞÇî¸ö£ëµã£¬µ«Êµ¼ÊÒ²²»¿ÉÄÜ£®ÎÒ¾õµÃÓ¦¸ÃÏȲâÊÔecut,ÒòΪÄãÊ×ÏÈÒª±£Ö¤Ã¿¸ö£ëµãÄÜÁ¿ÊÇÕýÈ·µÄ£®È»ºóÔÙ²âÊÔ£ëµã£®Æäʵµ½ÁË£¬×îºó¼´Ê¹£ëµãÈ¡µÄºÜ´óµÄʱºò£¬»¹ÊÇÓкܴóµÄÎó²îµÄ£¬ÕâÖ÷ÒªÀ´×ÔÓÚϵͳÎó²î£®ËùÒÔÓÐʱºò£¬»áÔì³ÉÕðµ´µÄÇé¿ö£¬ÕâÖ÷Òª»¹ÊÇÓÉÓÚ£å£ã£õ£ô̫С£¬»òÕßÊÇÓеģëµã¸ù±¾¾ÍÄÑÒÔËã×¼£®Õâ¸öʱºò£¬ÈçÎÞÌØÊâÐèÒª£¬»ù±¾¾ÍÈÏΪËüÊÕÁ²ÁË£®³ý·ÇÄãÏëÒªÔÚ£°£®£±£í£å£ÖµÄÎó²î£®¡¡
µ«ÊǸù¾ÝÎÒµÄÏë·¨£¬ÎҾͲ»ÈÏΪËüÄܽ«¼ÆË㾫¶È¿ØÖÆÔÚ£°£®£±£í£å£Ö£®¼´Ê¹ÊÕÁ²²âÊÔ´ïµ½ÁË£®£¨µ±È»,ÕâÊǸöÈË¿´·¨£¡£©
µÚ¶þ£¬¾ÍÊǼÆËãËÙ¶È£®ÒòΪĿǰ£Ä£Æ£ÔÖ÷Òª»¹ÊÇÓÃ×ÔÇ¢µÄ·½·¨£¬ÔÚÀíÂÛÉÏÓ¦¸ÃÊÇÓÃеĵçºÉÃܶȵÈÓھɵĵçºÉÃܶȣ¬µ«Êµ¼ÊÉÏÈç¹ûÕâÑù×ö£¬Ò»ÊÇÊÕÁ²ºÜÂý£¬¶þÊÇÈÝÒ×ÐγÉÕðµ´ÇéÐΡ£Ò»°ãµÄ×ö·¨ÊÇrho_in=mix*tho_old+(1-mix)*rho_old¡££¨¾ßÌ嵽ÿ¸ö³ÌÐò£¬¿Ï¶¨ÊÇ×ö·¨²»Í¬ÁË¡££©Ò»°ãÈÏΪmix=0.3±È½ÏºÏÀí¡£ÕâÑùÊÕÁ²µÄ·Ç³£¿ì¡£¡¡¡¡ËùÒԺܶà³ÌÐòÔÚ²âÊÔ¸÷ÖÖmixµÄʱºò£¬¾ÍÊÇÔÚ²âÊÔÕâ¸ö¡£
×îºó£¬Ñ¡ÔñºÏÊʵIJÎÊý¡£ÔÚÄãËùÐèÒªµÄ¾«¶È·¶Î§ÄÚ£¬×î¿ìµÄ¼ÆËã¡£¡¡ÎÒÃǵÄÄ¿µÄÊÇÒª½â¾öÎÊÌ⣬ÓÐʱºò²»ÐèÒªÄÇô¾«È·¡£



ÒýÓ㺡°Î§ÈÆ×Åij¸öƽ¾ùÖµÔÚ·´¸´µØÕðµ´£¬¶øÇÒÕ𶯷ù¶ÈҲûÓмõС¡£
Õâ¸öʱºò£¬×îºÃÊÇÔö¼Óenergy cutoffµÄÊýÖµ£¬½µµÍK point setµÄÊýÖµ£¬Ôö¼Ósmearing widthÊýÖµ£¨µ±È»£¬Èç¹ûͨ¹ýµ÷ÊÔǰÁ½¸öÊýÖµ¾Í¿ÉÒÔʹ¼ÆËãÊÕÁ²µÄ»°£¬¾Í×îºÃ²»Òª¶¯Õâ¸öÊýÖµ£©¡£¡±

ÎÒ¾õµÃ²»ÊǼõС£Ë£¬¶øÓ¦µ±Ôö¼Ó£Ë
Èç¹û²»ÊǽðÊôÌåϵ£¬µ÷½Ú£ó£í£å£á£ò£é£î£çûÓÐÒâÒå
ÈçÓв»Í×£¬»¹Íû²»Áߴͽ̣º£Ð
×öºÃ×ÔÎÒ£¬²»Í÷´ËÉú
16Â¥2010-05-05 00:03:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wzhÉÏÉÆÈôË®

ľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÐèÒª½øÐнøÐÐÊÕÁ²²âÊÔ£¬¿É²é¿´Ïà¹ØÎÄÕÂѧϰÊÕÁ²ÐÔ²âÊÔ
Öª Ö¹ ¶ø ºó ÓÐ ¶¨ £» ¶¨ ¶ø ºó ÄÜ ìo £» ìo ¶ø ºó ÄÜ °² £» °² ¶ø ºó ÄÜ ‘] £» ‘] ¶ø ºó ÄÜ µÃ
17Â¥2010-05-09 20:38:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zmrright µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +9 ÇÒÌý»¢Ð¥ 2026-08-20 10/500 2026-08-24 20:08 by ¿àº®À´Ïã
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +21 koalala 2026-08-24 24/1200 2026-08-24 19:25 by ¼ÒÓëÔ¶·½
[»ù½ðÉêÇë] filecode£¬4¸öjtjcÁË +14 ziyangfang 2026-08-19 17/850 2026-08-24 18:37 by ¹þ¹þ¸ò£¿
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +17 ÑòÑü°å 2026-08-21 19/950 2026-08-24 16:52 by iaeyuan
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 21/1050 2026-08-24 14:21 by refreshing11
[»ù½ðÉêÇë] ¹À¼ÆÊÇÖÜËÄ +4 archvillain 2026-08-18 4/200 2026-08-24 13:53 by zzuzxg
[»ù½ðÉêÇë] ÅóÓÑȦ¿´µ½µÄ +7 wangzilk 2026-08-18 9/450 2026-08-24 10:50 by cmrandy
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 17/850 2026-08-24 10:20 by echo8914667
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +4 chengyan1220 2026-08-23 4/200 2026-08-24 08:47 by gloomy6159
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +4 process2012 2026-08-23 5/250 2026-08-23 19:58 by jurkat.1640
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] ½ñÌì»ù½ð»á³ö½á¹ûÂð£¿20260819 +16 kkkl_v 2026-08-19 17/850 2026-08-22 16:12 by °¢²¼Abu
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] »ù½ð°¡»ù½ð +4 longfie172 2026-08-20 4/200 2026-08-21 08:58 by mark mao
[»ù½ðÉêÇë] Ã÷Ìì·Å°ñ£¿ +5 Shxjjxjkx 2026-08-18 5/250 2026-08-18 18:14 by -´ó´ó´ó´ó´ó-
[»ù½ðÉêÇë] ½ñÌìά»¤ÏµÍ³Î¬»¤ ×£ËùÓÐÈË ¸ßÖÐ +8 gjjjzhong 2026-08-18 9/450 2026-08-18 13:01 by ¼ÒÓëÔ¶·½
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û