²é¿´: 2744  |  »Ø¸´: 9

niaofei

Ìú³æ (³õÈëÎÄ̳)

[ÇóÖú] ÔõôÓÅ»¯ÓÐÁ½¸ö¾§¸ñ³£ÊýµÄϵͳ ÒÑÓÐ3È˲ÎÓë

Çë½Ì¸÷λ´óÅ££¬
±ÈÈçalphaʯӢÕâÖÖÁù·½¾§Ïµ£¬ÓÐÁ½¸ö¾§¸ñ³£Êýa,c.
ÔÚPOSCARÀïÎÒÊǰÑcµÄÖµÖ±½ÓÓÃaµÄ±¶Êý±íʾ,ÓÅ»¯a,ÔÙÓÅ»¯c/aÕâ¸ö±ÈÀý£¬ºÃÄØ£¿ »¹ÊÇ£¬Ïȹ̶¨×¡c,ÓÅ»¯a,ÔÙÓÅ»¯c?
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

´ðÒɽâ»ó

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

С³æ³æLG

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liliangfang: ½ð±Ò+1, лл½»Á÷ 2015-07-03 07:53:38
Ö±½ÓISIF=3ÓÅ»¯²»ÊǺܺõÄÂð¡£
2Â¥2015-07-02 16:18:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hs0218

½ð³æ (ÕýʽдÊÖ)

DDr.

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liliangfang: ½ð±Ò+1, лл½»Á÷ 2015-07-03 07:53:44
ÀàËÆÕâÖÖ³¤·½ÌåµÄ½á¹¹ a a c ½á¹¹¡£
¿ÉÒÔÏÈÓÃISIF=2ÓÅ»¯Ò»´ÎÔ­×Ó£¬ÔÙÓÃISIF=7ÓÅ»¯Ò»´Î¸ñ×Ó£¬Ö®ºó¾Í¿ÉÒԵõ½ºÏÀíµÄa c Öµ¡£
·ÂþÂþÆäÐÞÔ¶Ùâ
3Â¥2015-07-02 20:47:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

niaofei

Ìú³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
3Â¥: Originally posted by hs0218 at 2015-07-02 08:47:33
ÀàËÆÕâÖÖ³¤·½ÌåµÄ½á¹¹ a a c ½á¹¹¡£
¿ÉÒÔÏÈÓÃISIF=2ÓÅ»¯Ò»´ÎÔ­×Ó£¬ÔÙÓÃISIF=7ÓÅ»¯Ò»´Î¸ñ×Ó£¬Ö®ºó¾Í¿ÉÒԵõ½ºÏÀíµÄa c Öµ¡£

ÄãµÄÒâ˼ÊÇûÓбØÒª×öÑ­»·,ÕÒ×îСÄÜÁ¿. Ö±½ÓÅÜÁ½´Î¾ÍÐÐÀÖ?
4Â¥2015-07-03 00:00:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hs0218

½ð³æ (ÕýʽдÊÖ)

DDr.

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
liliangfang: ½ð±Ò+1, лл½»Á÷ 2015-07-04 08:15:43
ÒýÓûØÌû:
4Â¥: Originally posted by niaofei at 2015-07-03 00:00:41
ÄãµÄÒâ˼ÊÇûÓбØÒª×öÑ­»·,ÕÒ×îСÄÜÁ¿. Ö±½ÓÅÜÁ½´Î¾ÍÐÐÀÖ?...

ÔÚÎÄÏ×»òÕßʵÑéÀïÕÒµ½a cµÄÖµ¡£ÔÚ×Ô¼ºµÄÉèÖÃÌõ¼þÏÂÓà 2 ºÍ7ÓÅ»¯Á½´ÎµÃµ½¾§¸ñ³£Êý
·ÂþÂþÆäÐÞÔ¶Ùâ
5Â¥2015-07-03 19:53:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xyj880506

Òø³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liliangfang: ½ð±Ò+1, лл½»Á÷ 2015-07-04 08:15:50
niaofei: ½ð±Ò+15, ¡ï¡ï¡ïºÜÓаïÖú 2015-07-29 05:31:27
ÓÅ»¯Èý´Î£¬·Ö±ðÓÃISIF=2,7,2
ÓÃisif=7ʱ±ØÐëÓÃÄÜÁ¿ÊÕÁ²±ê×¼
6Â¥2015-07-03 21:28:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Àî«h«h

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by С³æ³æLG at 2015-07-02 16:18:32
Ö±½ÓISIF=3ÓÅ»¯²»ÊǺܺõÄÂð¡£

ÏëÎÊһϣº
1.Ö±½ÓÓÃISIF=3²»»áÔì³É¾§¸ñ±äÐÎÂð£¿ÎÒÔÚ¼ÆËãȱÏݽṹµÄʱºò£¬ÏÈÓÃISIF=3ÓÅ»¯µÃµ½Ò»¸ö½á¹¹£¬È»ºóÄÃÕâ¸ö½á¹¹ÔÙÓÅ»¯Ò»´Î£¬ÊäÈë²ÎÊý¶¼Ò»Ñù£¬Ëü»á¼ÌÐøÓÅ»¯£¬¸ø³öÒ»¸öеĽṹ£¬ÄÜÁ¿Ò²Ïà²î½Ï¶à¡£Õâ¸ö¸ÃÔõô½âÊÍÄØ£¿ÎҵIJÂÏëÊÇÒòΪISIF=3ÓÅ»¯Ôì³ÉµÄ¾§¸ñ±ä»¯²»Îȶ¨¡£
2. Èç¹ûÓÃISIF=3£¬ÆäËû²ÎÊýÓÐûÓÐÐèҪעÒâÌØ±ðÉèÖõģ¬Ê¹µÃ¼ÆËã³öÀ´µÄ½á¹¹¸ü¼Ó׼ȷ£¿

Åöµ½¹ýºÜ¶àÖ±½ÓÓÃISIF=3µÄͬѧ£¬Ò²ÓÐÀÏʦ²»ÍƼöISIF=3,ÍÆ¼öʹÓÃISIF=2727ÓÅ»¯µÄ¡£ÒÑÔΣ¡£¡£¡
7Â¥2017-07-19 09:35:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Àî«h«h

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by hs0218 at 2015-07-02 20:47:33
ÀàËÆÕâÖÖ³¤·½ÌåµÄ½á¹¹ a a c ½á¹¹¡£
¿ÉÒÔÏÈÓÃISIF=2ÓÅ»¯Ò»´ÎÔ­×Ó£¬ÔÙÓÃISIF=7ÓÅ»¯Ò»´Î¸ñ×Ó£¬Ö®ºó¾Í¿ÉÒԵõ½ºÏÀíµÄa c Öµ¡£

ÇëÎÊÄãÓÃISIF=7ÓÅ»¯µÄʱºò£¬ÓÐûÓÐʲô²ÎÊýÐèҪעÒâµÄÄØ£¿ÎÒÓÃISIF=7ÓÅ»¯¾§¸ñ²ÎÊýµÄʱºò×ÜÊDZ¨´í£¬

ZBRENT:fatal erroe in bracketing
Please rerun with smaller EDIFF, or CONTCAR to POSCAR.
8Â¥2017-07-19 09:38:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Àî«h«h

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by xyj880506 at 2015-07-03 21:28:22
ÓÅ»¯Èý´Î£¬·Ö±ðÓÃISIF=2,7,2
ÓÃisif=7ʱ±ØÐëÓÃÄÜÁ¿ÊÕÁ²±ê×¼

ÇëÎÊ£¬¡±ISIF=7±ØÐëÉèÖÃÄÜÁ¿ÊÕÁ²±ê×¼¡°Õâһ˵·¨Äܲ»Äܸø½âÊÍÒ»ÏÂΪʲôѽ£¿ÎÒÔÚÓÃISIF=7ÓÅ»¯Ê±£¬EDIFFG=-0.01×ÜÊDz»ÊÕÁ²£¬±¨´í¡£¿´µ½ÄãÕâ¸ö˵·¨£¬ÕÒµ½Ò»Ë¿Ï£Íûѽ£¬²»¹ýÏëÒªÖªµÀÕâ¸ö˵·¨µÄÀíÂÛ·½Ãæ¸ÃÔõô½âÊÍÄØ£¿ÎªºÎ²»ÄÜÔÚÕâ¸öʱºòÉèÖÃÁ¦ÊÕÁ²ÄØ£¿

¿´µ½ÁËÏ£Íû´óÉñ»Ø¸´Ò»Ï¹þ£¬¸Ðл¸Ðл
9Â¥2017-07-19 09:42:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

°¡ºé½­

гæ (³õÈëÎÄ̳)

Óöµ½ºÍÂ¥Ö÷Ò»ÑùµÄÎÊÌ⣬ÓÅ»¯ËÄ·½½á¹¹£¬ÓÃISIF=3£¬»ùÌåÓÅ»¯Ã»ÎÊÌ⣬µ«ÊÇÒ»²ôÔӾͺÜÄÑÊÕÁ²£¬¼´Ê¹ÊÕÁ²Á˽ṹ³£ÊýÒ²Óë³£ÀíÏà㣡£²»ÖªÂ¥Ö÷µÄÎÊÌâÊÇÈçºÎ½â¾öÁË£¿

·¢×ÔСľ³æAndroid¿Í»§¶Ë
10Â¥2017-08-04 15:48:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ niaofei µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 287Çóµ÷¼Á +4 ³¿»èÏßÓëÐǺ£ 2026-03-19 5/250 2026-03-20 16:42 by Iveryant
[¿¼ÑÐ] 298-Ò»Ö¾Ô¸Öйúũҵ´óѧ-Çóµ÷¼Á +9 ÊÖ»úÓû§ 2026-03-17 9/450 2026-03-20 14:24 by ÎÞи¿É»÷111
[¿¼ÑÐ] 271²ÄÁϹ¤³ÌÇóµ÷¼Á +7 .6lL 2026-03-18 7/350 2026-03-20 09:10 by xingguangj
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +10 ÄÝÄÝninicgb 2026-03-15 14/700 2026-03-19 22:59 by ѧԱ8dgXkO
[¿¼ÑÐ] 320Çóµ÷¼Á0856 +3 ²»ÏëÆðÃû×Ö112 2026-03-19 3/150 2026-03-19 22:53 by ѧԱ8dgXkO
[¿¼²©] ¶«»ªÀí¹¤´óѧ»¯²Äרҵ26½ì˶ʿ²©Ê¿ÉêÇë +8 zlingli 2026-03-13 8/400 2026-03-19 16:32 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] 286Çóµ÷¼Á +6 lemonzzn 2026-03-16 10/500 2026-03-19 14:31 by lemonzzn
[¿¼ÑÐ] 324·Ö 085600²ÄÁÏ»¯¹¤Çóµ÷¼Á +3 llllkkkhh 2026-03-18 3/150 2026-03-19 14:22 by houyaoxu
[¿¼ÑÐ] »¯Ñ§Çóµ÷¼Á +3 ÁÙÔó¾³llllll 2026-03-17 4/200 2026-03-19 13:59 by houyaoxu
[¿¼ÑÐ] Ò»Ö¾Ô¸Öк£Ñó²ÄÁϹ¤³Ìר˶330·ÖÇóµ÷¼Á +7 С²Ä»¯±¾¿Æ 2026-03-18 7/350 2026-03-19 10:46 by Linda Hu
[¿¼ÑÐ] 311Çóµ÷¼Á +4 ¶¬Ê®Èý 2026-03-18 4/200 2026-03-18 21:47 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] ¡¾Í¬¼ÃÈí¼þ¡¿Èí¼þ£¨085405£©¿¼ÑÐÇóµ÷¼Á +3 2026eternal 2026-03-18 3/150 2026-03-18 19:09 by ²«»÷518
[¿¼ÑÐ] »¯Ñ§¹¤³Ì321·ÖÇóµ÷¼Á +15 ´óÃ×·¹£¡ 2026-03-15 18/900 2026-03-18 14:52 by haxia
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +3 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 3/150 2026-03-18 10:12 by macy2011
[˶²©¼ÒÔ°] ºþ±±¹¤Òµ´óѧ ÉúÃü¿ÆÑ§Ó뽡¿µÑ§Ôº-¿ÎÌâ×éÕÐÊÕ2026¼¶Ê³Æ·/ÉúÎï·½Ïò˶ʿ +3 1ϲ´º8 2026-03-17 5/250 2026-03-17 17:18 by ber´¨cool×Ó
[¿¼ÑÐ] 332Çóµ÷¼Á +6 Zz°æ 2026-03-13 6/300 2026-03-17 17:03 by ruiyingmiao
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +6 ´ó»ðɽС»ðɽ 2026-03-16 8/400 2026-03-17 15:05 by ÎÞи¿É»÷111
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 326Çóµ÷¼Á +3 mlpqaz03 2026-03-15 3/150 2026-03-16 07:33 by Iveryant
[¿¼ÑÐ] 22408×Ü·Ö284Çóµ÷¼Á +3 InAspic 2026-03-13 3/150 2026-03-15 11:10 by zhq0425
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û