±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 840  |  »Ø¸´: 1

zh2627005

гæ (³õÈëÎÄ̳)


[½»Á÷] VASP¼ÆËãǰ¶ÔENCUTÊÕÁ²²âÊÔ²»ÊÕÁ²

ÓÃVASP¼ÆËãÌåϵǰ£¬ÏȶÔKµã½øÐвâÊÔ£¬ÊÕÁ²ÁË£¬µ«ÊDzâÊÔENCUTʱÄÜÁ¿Ò»Ö±²»ÊÕÁ²£¬ºîÀÏʦµÄÄǸöÊÖ²á˵×ÜÄÜÏà²î0.001ev²ÅËãÊÕÁ²£¬µ«ÊÇÎÒ²âÁË500 550 600 650 700µÄ×ÜÄÜÁ¿Ïà²î0.04×óÓÒ£¬ÎÒÔÚ²âÊÔµÄʱºò¿¼ÂÇÁËLDA+U£¬ÊDz»ÊÇÔÚÊÕÁ²²âÊÔµÄʱºò¿ÉÒÔ²»Ó㬲»Óõϰ»áʹ½á¹ûÈÝÒ×ÊÕÁ²Ð©Âð£¬ÓÐûÓÐÈ˰ïæ¿´Ò»Ï°¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

ConyÅ®º¢

Òø³æ (³õÈëÎÄ̳)


¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
identation: ½ð±Ò+1, лл½»Á÷ 2013-10-08 13:19:48
ÏȲâÊÔENCUT£¨KPOINTÈ¡×ã¹»´ó£©£¬ÔÙ²âÊÔKPOINT
2Â¥2013-10-08 09:54:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zh2627005 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¶û±õ¹¤Òµ´óѧ²ÄÁÏÓ뻯¹¤·½Ïò336·Ö +10 ³½ãå5211314 2026-03-26 10/500 2026-03-29 21:01 by ÌÆãå¶ù
[¿¼ÑÐ] µ÷¼Á310 +12 ÎÂÈáµÄÍí°² 2026-03-25 13/650 2026-03-29 20:01 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 322Çóµ÷¼Á£ºÒ»Ö¾Ô¸ºþÄÏ´óѧ ²ÄÁÏÓ뻯¹¤£¨085600£©£¬ÒѹýÁù¼¶¡£ +4 XXСµË 2026-03-29 4/200 2026-03-29 17:34 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ324Çóµ÷¼Á +5 hanamiko 2026-03-29 5/250 2026-03-29 16:46 by ѧԱ8dgXkO
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬335·Ö£¬0856£¬Çóµ÷¼ÁԺУºÍµ¼Ê¦ +5 Çã____Ïô 2026-03-27 6/300 2026-03-29 16:35 by ÌÆãå¶ù
[¿¼ÑÐ] ÇóÊÕÁô +5 1943443204 2026-03-28 5/250 2026-03-29 12:11 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 085600£¬×¨Òµ¿Î»¯¹¤Ô­Àí£¬321·ÖÇóµ÷¼Á +5 ´ó²öС×Ó 2026-03-28 5/250 2026-03-29 08:56 by qingfeng258
[¿¼ÑÐ] 083000ѧ˶274Çóµ÷¼Á +8 LiÀîÓã 2026-03-26 8/400 2026-03-28 20:33 by ¼ÓÓÍÏòδÀ´°¡
[¿¼ÑÐ] 071000ÉúÎïѧÇóµ÷¼Á£¬³õÊԳɼ¨343 +7 ССÌðÃæÍÅ 2026-03-25 7/350 2026-03-28 20:25 by ÌÆãå¶ù
[¿¼ÑÐ] ѹ¹ú¼ÒÒ»ÇøÏߣ¬Çóµ¼Ê¦ÊÕÁô£¬Óж÷±ØÐ»£¡ +7 ÃÔÈ˵Ĺþ¹þ 2026-03-28 7/350 2026-03-28 16:47 by ´ß»¯´ó°×
[¿¼ÑÐ] 081200-314 +3 LILIQQ 2026-03-27 4/200 2026-03-28 09:41 by ±£»¤µØÇòÄãÎÒ×öÆ
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ ×Ü·Ö282 Ó¢ÓïÒ»62 Çóµ÷¼Á +7 18419759900 2026-03-25 8/400 2026-03-27 16:38 by 18419759900
[¿¼ÑÐ] 08¿ªÍ·275Çóµ÷¼Á +4 À­Ë­²»ÖØÒª 2026-03-26 4/200 2026-03-27 14:12 by Delta2012
[¿¼ÑÐ] 315µ÷¼Á +4 0860Çóµ÷¼Á 2026-03-26 5/250 2026-03-27 11:23 by wangjy2002
[˶²©¼ÒÔ°] ±±¾©ÁÖÒµ´óѧ˶µ¼ÕÐÉú¹ã¸æ +6 kongweilin 2026-03-26 8/400 2026-03-27 10:18 by FF_16
[¿¼ÑÐ] 325Çóµ÷¼Á +3 Aoyijiang 2026-03-23 3/150 2026-03-26 20:46 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ339²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +3 ½­ÍùÂôÓã 2026-03-26 3/150 2026-03-26 09:42 by ÍõСǷi
[¿¼ÑÐ] 334·Ö Ò»Ö¾Ô¸ÎäÀí-080500 ²ÄÁÏÇóµ÷¼Á +4 ÀîÀî²»·þÊä 2026-03-25 4/200 2026-03-25 21:26 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +3 iwinso 2026-03-23 3/150 2026-03-25 11:29 by greychen00
[¿¼ÑÐ] 335Çóµ÷¼Á +4 yuyuÓî 2026-03-23 5/250 2026-03-23 23:49 by Txy@872106
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û