²é¿´: 4130  |  »Ø¸´: 11
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

fyuewen

½ð³æ (ÕýʽдÊÖ)

[½»Á÷] Ϊʲômeta-GGAÒ»°ã²»½¨ÒéÓÃÀ´×ö½á¹¹ÓÅ»¯£¿ ÒÑÓÐ6È˲ÎÓë

ÔÚ±ÊÕß½Ó´¥¹ýµÄVASPºÍATKÖУ¬Ã²Ëƶ¼ÊÇÈç´Ë½¨ÒéµÄ£¬Ö»ÖªµÀºÍÕâ¸öÔ­ÒòÓйأºmeata-GGA potential²»Äܱ»Ð´×÷½»»»·ºº¯£¨exchange functional£©µÄµ¼Êý
µ«ÊÇÂÛ¼°¾ßÌåÔ­Òò£¬ÉÐÇÒδ֪£¬²»ÖªµÀÄÄλǰ±²Äܹ»Ö¸µãÒ»¶þ£¿


±¾ÎÊÌâ¾­¹ýÏòÍ⼮ѧÕßÇóÖúÒѾ­½â¾ö£¬Èç¹ûÓÃMETA-GGA×ö³ÚÔ¥µÄ»°ÊÇÐèÒªÓÐbandstructureµÈ¾«È·ÐÅÏ¢µÄ£¬meata-GGA ²»Ì«ÈÝÒ׸ø³öÊÆ£¬Òò¶øÎÞ·¨µÃµ½¹ØÁªµÄºÜÇ¡µ±µÄtotal energiesºÍ total forces

[ Last edited by fyuewen on 2012-7-10 at 09:58 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

µÚÒ»ÐÔÔ­Àí

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

vasp001

½ð³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
MS 8.0 ÔÚDmol3Ä£¿éÖÐÒѾ­¼ÓÈëÁËMeta-GGAÁË¡£
Ò»¶¨Òª¾«Í¨MaterialsStudios,VASP.
9Â¥2015-04-26 13:38:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 12 ¸ö»Ø´ð

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
fzx2008: ½ð±Ò+2, ллָ½Ì£¡ 2012-07-08 15:17:23
²»ÊÇ¡°²»ÄÜ¡±£¬meta-ggaµÄµ¼ÊýÔÚ·Ö×ÓÁ¿×ÓÁ¦Ñ§³ÌÐòÀïÔçʵÏÖÁË¡£
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
2Â¥2012-07-08 13:30:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fyuewen

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by beefly at 2012-07-08 13:30:39
²»ÊÇ¡°²»ÄÜ¡±£¬meta-ggaµÄµ¼ÊýÔÚ·Ö×ÓÁ¿×ÓÁ¦Ñ§³ÌÐòÀïÔçʵÏÖÁË¡£

лл¡£±íÊö²»¶Ô£¬Ó¦ËµÊÇͨ³£²»±»Ð´×÷¡­¡­
²»¹ý¶ÔÓÚÔ­ÌûÌá¼°µÄÔ­ÀíÎÊÌâ¿ÉÓмû½âÂð£¿
Physicsloveukulele!Aloha!
3Â¥2012-07-08 15:12:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
xueht987: ½ð±Ò+1, ¹ÄÀø½»Á÷£¬Ð»Ð»! 2012-07-31 10:25:38
Ö»ÖªµÀÔÚGaussianµÈÁ¿×Ó»¯Ñ§Èí¼þÖÐ mGGA×öÓÅ»¯·Ç³£ÆÕ±é
ûÓùýVASPºÍATK
4Â¥2012-07-09 08:36:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ½ñÌìÎñί»á¿ªÍêÁË£¬Ã÷Ìì³ö½á¹ûÂð +8 angus9576 2026-08-25 8/400 2026-08-25 16:13 by mike1816
[»ù½ðÉêÇë] ÔÚ¼á±ù»¹¸Ç×ű±º£µÄʱºò£¬ÎÒ¿´µ½ÁËÅ­·ÅµÄ÷»¨¡£ +5 ziyangfang 2026-08-25 7/350 2026-08-25 16:00 by alanbrown
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 22/1100 2026-08-25 15:36 by ҽѧÀÏÄк¢
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 18/900 2026-08-25 14:50 by Weed114114
[»ù½ðÉêÇë] ʲôʱºò¿ª½±£¿ +12 CrisMessi 2026-08-18 13/650 2026-08-25 14:40 by ZJTJZ
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +8 scalable 2026-08-24 8/400 2026-08-25 12:52 by jnhyjjm
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +9 ͼÀ²Í¼À² 2026-08-24 10/500 2026-08-25 11:59 by ÄϺ£Ð¡¸ç
[»ù½ðÉêÇë] ÈËÆø²»ÐÐÁË +11 fansofjerry 2026-08-21 11/550 2026-08-25 11:04 by ¹Â¶ÀµÄÓ¢ÐÛ6
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +19 ÑòÑü°å 2026-08-21 22/1100 2026-08-25 10:38 by popular289
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +5 process2012 2026-08-23 7/350 2026-08-25 09:42 by huixian257
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +13 ÇÒÌý»¢Ð¥ 2026-08-20 14/700 2026-08-25 09:10 by mrkang
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +7 Ñ׻ƹóëÐ 2026-08-22 8/400 2026-08-25 08:48 by ZJTJZ
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +21 koalala 2026-08-24 24/1200 2026-08-24 19:25 by ¼ÒÓëÔ¶·½
[»ù½ðÉêÇë] ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡ +13 ´óƼ1987 2026-08-20 16/800 2026-08-24 10:23 by ̫ɵÁË
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
[»ù½ðÉêÇë] »ù½ð°¡»ù½ð +4 longfie172 2026-08-20 4/200 2026-08-21 08:58 by mark mao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û