Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 4235  |  »Ø¸´: 25

±ùÁèsunshine

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
20Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-06-04 20:41:05
¿ÉÒÔ°ÑÓÅ»¯Ç°ºóµÄxsdºÍcastepÍêÕûÄÚÈÝ×÷ΪÎļþ¸½¼þ´øÉÏÀ´Âð£¿ÓÐЩÎÊÌâÒªÖØ¸´Ò»Ï²ÅÄÜÖªµÀ£¨±ÈÈçpopulaition analysisÕâЩÁ¿¿ÉÄÜÒªÉÔ΢¿´¿´£¬ÁíÍâÊÕÁ²µÄÐÅÏ¢Ò²»¹Òª¿´¿´£©£¬¿ÉÒԵϰ°ÑÄã¶ÔÕÕµÄÎÄÏ×Ò²ÄùýÀ´£¨±ãÓÚ¶ÔÕÕ ...

ÎÒ¶ÔÕÕµÄÎÄÏ×ûÓеç×Ó°æµÄÄØÏÖÔÚ£¬ÕâÊÇÎÒµ¼Ê¦¸øµÄÖ½ÖʵĠ ¶øÇÒÎÄÏ×ÉÏÖ»Óо§¸ñ³£ÊýÄØ¡£Ð»Ð»Ä㣡°Â¶ÔÁËÎÒÖ»ÊÇÏȽøÐеļ¸ºÎÓÅ»¯»¹Ã»ÓзÖÎöÄØ ÎÄÏ×ûÓÐÌáµ½×ÔÐý̬£¬ÎÒÔÚÓÅ»¯Ê±£¬ÊÇÈÃϵͳ×Ô¶¯µ÷ÕûµÄ
21Â¥2014-06-04 21:00:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

Èç¹û¿ÉÒԵϰ°Ñcomputational detailsÅĸöÕÕ·ÅÉÏÀ´£¬ÁíÍ⻹ÓÐxsdÎļþ¡£×Ô¶¯µ÷ÕûÈç¹û×ÔÐý̬³õֵδµ÷ÕûÓÐʱºò¿ÉÄܻᱻÓÅ»¯µ½ÑÇÎÈ̬¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
22Â¥2014-06-04 22:18:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

purplesdd

½ð³æ (ÕýʽдÊÖ)

ÎÒÒ²²»Ì«¶®£¬ËµÒ»ÏÂ×Ô¼º¿´·¨¡£µÚÒ»£¬ÎÒ×öµÄÊÇÎü¸½¼ÆË㣬½á¹¹ÓÅ»¯¹ý³ÌÖÐÔ­×ÓÎ»ÒÆ±È½Ï´ó£¬¶Ô³ÆÐԺͿռäȺҲ±ä»¯±È½Ï´ó¡£µÚ¶þ£¬Èç¹ûadd atomʱ£¬chargeÓÐÊýÖµ£¬½á¹¹±ä»¯Ò²ºÜ´ó¡£ÕâÊÇÎÒÓö¼ûµÄÁ½ÖÖÇé¿ö£¬µÚÒ»Öֱ仯ÊÇÓ¦¸ÃµÄ£¬²»Ó°ÏìÎҵķÖÎö¡£µÚ¶þÖÖ£¬ÎÒÒ²²»Çå³þÁË¡£
×îºÃµÄìøÓïÊÇ£º¸Ã³Ô·¹µÄʱºòºÃºÃ³Ô·¹£¬¸Ã˯¾õµÄʱºòºÃºÃ˯¾õ¡£
23Â¥2014-06-05 08:00:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

±ùÁèsunshine

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
22Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-06-04 22:18:08
Èç¹û¿ÉÒԵϰ°Ñcomputational detailsÅĸöÕÕ·ÅÉÏÀ´£¬ÁíÍ⻹ÓÐxsdÎļþ¡£×Ô¶¯µ÷ÕûÈç¹û×ÔÐý̬³õֵδµ÷ÕûÓÐʱºò¿ÉÄܻᱻÓÅ»¯µ½ÑÇÎÈ̬¡£

ºÃµÄ£¡
ʹÓÃCASTEP½øÐнṹÓÅ»¯µÄÎÊÌâ
`G%KMB8FB)~@$7JUQU549NM.jpg


ʹÓÃCASTEP½øÐнṹÓÅ»¯µÄÎÊÌâ-1
3(X1XIDC2LQSZLF%[F17`QE.jpg


ʹÓÃCASTEP½øÐнṹÓÅ»¯µÄÎÊÌâ-2
5%9HKO5D`CZ0GH8JS~KCGEU.jpg


ʹÓÃCASTEP½øÐнṹÓÅ»¯µÄÎÊÌâ-3
SW6)_%40]AI8HHD$_J0RO1G.jpg


ʹÓÃCASTEP½øÐнṹÓÅ»¯µÄÎÊÌâ-4
XY1QI]B(ZU4GI@4E_T%AYR9.jpg

24Â¥2014-06-05 08:40:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

±ùÁèsunshine

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
22Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-06-04 22:18:08
Èç¹û¿ÉÒԵϰ°Ñcomputational detailsÅĸöÕÕ·ÅÉÏÀ´£¬ÁíÍ⻹ÓÐxsdÎļþ¡£×Ô¶¯µ÷ÕûÈç¹û×ÔÐý̬³õֵδµ÷ÕûÓÐʱºò¿ÉÄܻᱻÓÅ»¯µ½ÑÇÎÈ̬¡£

»¹ÓÐллÄ㣡¶ÔÁËÄǸö²ÎÊýempty band ;smearing ÊÇʲôÒâË¼ÄØÓ¦¸ÃÔõôÉèÖã¿»¹Óеڶþ·ùͼÖÐµÄ use delocalized internals ¸´Ñ¡¿òÊÇʲôÒâË¼ÄØÉ¶Ê±ºòÐèҪѡÔñÄØ£¡
25Â¥2014-06-05 08:45:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

ÒýÓûØÌû:
25Â¥: Originally posted by ±ùÁèsunshine at 2014-06-05 08:45:06
»¹ÓÐллÄ㣡¶ÔÁËÄǸö²ÎÊýempty band ;smearing ÊÇʲôÒâË¼ÄØÓ¦¸ÃÔõôÉèÖã¿»¹Óеڶþ·ùͼÖÐµÄ use delocalized internals ¸´Ñ¡¿òÊÇʲôÒâË¼ÄØÉ¶Ê±ºòÐèҪѡÔñÄØ£¡...

ÔΣ¬ÎÒû±í´ïÇå³þ£¬°ÑÎÄÏ׵ļÆËãϸ½ÚÅÄÕÕ·¢À´¡£»¹ÓÐÄãµÄxsdÎļþÒ²´«ÉÏÀ´¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
26Â¥2014-06-05 10:05:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ±ùÁèsunshine µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] µ÷¼Á +16 ²»·ê´º 2026-04-07 17/850 2026-04-08 00:22 by T¿É¿ÉÎ÷ÀïT
[¿¼ÑÐ] Çó¿¼ÑвÄÁϵ÷¼Á +3 ²Ä»¯Àî¿É 2026-04-07 3/150 2026-04-08 00:21 by JourneyLucky
[¿¼ÑÐ] 285Çóµ÷¼Á +5 ¶ñ·¨´ó¶þµÄÆøÎ¶ß 2026-04-05 8/400 2026-04-07 23:37 by shanqishi
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +12 ÏàÐűػá¹ââÍòÕ 2026-04-06 15/750 2026-04-07 21:22 by ÇÇßÕßÕßÕ
[¿¼ÑÐ] 336²ÄÁÏÓ뻯¹¤085600Çóµ÷¼Á +19 Ë®ÐǼÇinfp 2026-04-05 22/1100 2026-04-07 21:11 by yongzhesheng
[¿¼ÑÐ] µç×ÓÐÅÏ¢270Çóµ÷¼Á +6 terminal469 2026-04-07 6/300 2026-04-07 19:13 by jp9609
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉϺ£º£Ñó´óѧ083200ʳƷѧ˶£¬Çóµ÷¼Á£¬½ÓÊÜÆäËûרҵ +9 whatÕÅ 2026-04-01 11/550 2026-04-07 09:45 by momoð©
[¿¼ÑÐ] ¿¼Ñе÷¼Á +7 15615482637 2026-04-04 7/350 2026-04-06 22:56 by chenzhimin
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϺ½£¬ÊýһӢһѧ˶317Çóµ÷¼Á£¡£¡ +6 Acaciad 2026-04-04 6/300 2026-04-06 12:13 by ¿¼ÑÐѧУÕеãÈË
[¿¼ÑÐ] 0703»¯Ñ§ +9 goldtt 2026-04-02 11/550 2026-04-06 10:35 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á +13 ŬÁ¦·Ü¶·112 2026-04-04 13/650 2026-04-06 07:13 by jj987
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +6 Ò»ÑùYWY 2026-04-05 6/300 2026-04-05 20:30 by ÄϺ½~ÍòÀÏʦ
[¿¼ÑÐ] 282Çóµ÷¼Á +3 aaa³µÁ¾ 2026-04-01 3/150 2026-04-05 17:03 by yulian1987
[¿¼ÑÐ] 085600µ÷¼Á +4 1amJJ 2026-04-02 4/200 2026-04-04 21:53 by hemengdong
[¿¼ÑÐ] 306Çóµ÷¼Á +3 hybÉÏÃû¹¤ 2026-04-02 3/150 2026-04-04 18:12 by ÈÈÇéɳĮ
[¿¼ÑÐ] 350Ò»Ö¾Ô¸±±¾©º½¿Õº½Ìì´óѧ08500²ÄÁÏ¿ÆÑ§Ó빤³ÌÇóµ÷¼Á +5 kjnasfss 2026-04-03 5/250 2026-04-03 22:29 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +7 ÏàÐűػá¹ââÍòÕ 2026-04-02 7/350 2026-04-03 16:48 by rzh123456
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á Ò»Ö¾Ô¸Äϲý´óѧ 328·Ö +5 yyy..... 2026-04-03 5/250 2026-04-03 13:46 by °ÙÁéͯ888
[¿¼ÑÐ] 296Çóµ÷¼Á +4 sdhu 2026-04-02 4/200 2026-04-02 21:29 by baoball
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ085601²ÄÁϹ¤³ÌÓ¢Ò»Êý¶þ³õÊÔ×Ü·Ö335Çóµ÷¼Á +9 Ë«ÂíβƦÀϰå2 2026-04-01 9/450 2026-04-02 12:14 by oooqiao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û