±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1345  |  »Ø¸´: 3

lgxyz

Í­³æ (ÕýʽдÊÖ)


[½»Á÷] ¡¾ÇóÖú¡¿¹ØÓÚµç×Ó×ÔÇ¢

´ó¼ÒºÃ£¬Çë½Ì¸öÎÊÌ⣺ÎÒÔÚINCARÀïÉèÖõç×Ó×ÔÇ¢µÄ×î´ó²½ÊýΪ NELM   = 100£¬¼ÆËãÖÐÿ´Îµç×Óµü´úµÄ²½Êý¶¼ÊÇ100£¬¶øÆäµ½100²½ºó¶¼Ëµaborting loop because EDIFF is reached£¬²»ÖªµÀµ½µ×µç×Ó×ÔÇ¢ÓÐûÓÐÊÕÁ²£¿¶øÇÒÿ´Î¶¼Òª×ß100²½£¬ÕâÑùҲ̫ÂýÁË£¬ÓÐʲô·½·¨¿ÉÒÔ¼ÓËÙµç×Óµü´úÊÕÁ²£¿¶àл¸÷λ£¡
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

µÚÒ»ÐÔÔ­ÀíÏà¹ØÎĵµ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

bnliu

½ð³æ (СÓÐÃûÆø)


¡ï
mazuju028(½ð±Ò+1):ллָ½Ì 2011-01-10 17:10:18
lgxyz(½ð±Ò+1): 2011-01-11 13:27:25
½¨ÒéÄã°ÑÄãµÄINCAR¸ø³öÀ´£¬ISMEAR=0¿´Ò»ÏÂÓÐʲôЧ¹û
2Â¥2011-01-10 16:17:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ustbwgs

ľ³æ (ÕýʽдÊÖ)


¡ï ¡ï
sunyang1988(½ð±Ò+2):лл½»Á÷£¬40²½Õâ¸ö±ê×¼¿ÉÄÜÏà¶ÔÓÚһЩСµÄÌåϵ¡£¸´ÔÓÌåϵ¾­³£ÐèÒª¸ü¶à²½ 2011-01-10 20:03:58
lgxyz(½ð±Ò+5): 2011-01-11 13:27:32
ÒýÓûØÌû:
Originally posted by lgxyz at 2011-01-07 20:50:41:
´ó¼ÒºÃ£¬Çë½Ì¸öÎÊÌ⣺ÎÒÔÚINCARÀïÉèÖõç×Ó×ÔÇ¢µÄ×î´ó²½ÊýΪ NELM   = 100£¬¼ÆËãÖÐÿ´Îµç×Óµü´úµÄ²½Êý¶¼ÊÇ100£¬¶øÆäµ½100²½ºó¶¼Ëµaborting loop because EDIFF is reached£¬²»ÖªµÀµ½µ×µç×Ó×ÔÇ¢ÓÐûÓÐÊÕÁ²£¿¶øÇÒÿ´Î ...

ÄãÏÐ×ÅûÊÂÉèÖÃʲôNELMÄØ£¬Äã¿ÉÒÔÉèÖÃNELMINºÍNELMDL£¬ÊéÉ϶¼ËµÁË£¬ÆäʵNELMÓÐ40¾Í×ã¹»ÁË£¬40»¹ÊÕÁ²²»Á˾Ͳ»¿ÉÄÜÁË£¬Ò»°ã¸ù±¾¾Í²»Óùܣ¬GENERALLY SPEAKING, DEFAULT VALUAL IS EFFICIENT.
I think the problem is from your POSCAR.
3Â¥2011-01-10 19:48:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
bingmou(½ð±Ò+1):¸Ðл²ÎÓë 2011-01-10 20:14:30
lgxyz(½ð±Ò+10): 2011-01-11 13:27:40
¿´Ò»ÏÂOSIZAR¾ÍÖªµÀÓÐûÓÐÊÕÁ²ÁË
4Â¥2011-01-10 20:04:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ lgxyz µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 312Çóµ÷¼Á +3 ÉÞÔÂÉ« 2026-04-02 4/200 2026-04-02 21:50 by macy2011
[¿¼ÑÐ] 366Çóµ÷¼ÁÒ»Ö¾Ô¸¶«±±´óѧ +8 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 8/400 2026-04-02 21:39 by dongzh2009
[¿¼ÑÐ] Çóµ÷¼Á +7 Aniyaio 2026-04-02 7/350 2026-04-02 16:42 by zzsw+
[¿¼ÑÐ] 266·Ö£¬Ò»Ö¾Ô¸µçÆø¹¤³Ì£¬±¾¿Æ²ÄÁÏ£¬Çó²ÄÁÏרҵµ÷¼Á +4 ÍÛºôºßºôºß 2026-04-02 4/200 2026-04-02 13:10 by yulian1987
[¿¼ÑÐ] ÄÜÔ´¶¯Á¦ µ÷¼Á +3 ²»ÆÆ²»Á¢0 2026-04-02 3/150 2026-04-02 12:46 by ffffjjjj
[¿¼ÑÐ] ¸÷λÀÏʦºÃ£¬ÎÒµÄһ־ԸΪ±±¾©¿Æ¼¼´óѧ085601²ÄÁÏר˶ +13 Koxui 2026-03-28 13/650 2026-04-02 09:35 by ßÕßÕßÕßÉßÉßÉ
[¿¼ÑÐ] ²ÄÁÏר˶306Ó¢Ò»Êý¶þ +7 z1z2z3879 2026-03-31 7/350 2026-04-01 14:50 by ZXlzxl0425
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»²ÄÁϹ¤³Ì×Ü·Ö358 +5 cs0106 2026-04-01 7/350 2026-04-01 11:45 by wangjy2002
[¿¼ÑÐ] 267Çóµ÷¼Á +13 uiybh 2026-03-31 13/650 2026-04-01 10:25 by ̽123
[¿¼ÑÐ] 339Çóµ÷¼Á +5 zjjkt 2026-03-31 5/250 2026-04-01 09:18 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³ÌÇóµ÷¼Á +13 ÉîVËÞÉá°É 2026-03-29 13/650 2026-03-31 19:50 by Dyhoer
[¿¼ÑÐ] 375Çóµ÷¼Á +7 ÓêÏÄÕûÒ¹ 2026-03-29 7/350 2026-03-31 18:52 by xhai2011
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶Çóµ÷¼Á +10 hyl3153942 2026-03-29 10/500 2026-03-31 16:31 by hypershenger
[¿¼ÑÐ] ÇóÊÕÁô +8 1943443204 2026-03-28 8/400 2026-03-31 15:00 by -ÃÔÁË·°¡Â·
[¿¼ÑÐ] 277¹òÇóµ÷¼Á +8 1915668 2026-03-27 13/650 2026-03-31 14:58 by ÍõÁÁ_´óÁ¬Ò½¿Æ´ó
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷µç085401ÊýÒ»Ó¢Ò»299Çóµ÷¼Á Áù¼¶521 +4 °®³Ô´óѼÀæ 2026-03-31 4/200 2026-03-31 11:51 by ²«»÷518
[¿¼ÑÐ] 085600£¬×¨Òµ¿Î»¯¹¤Ô­Àí£¬320·ÖÇóµ÷¼Á +6 ´ó²öС×Ó 2026-03-29 6/300 2026-03-31 10:03 by ÂÈ»¯ÑÇÏõõ£
[¿¼ÑÐ] һ־ԸʳƷ¿ÆÑ§Ó빤³Ì083200Çóµ÷¼Á +4 XQTJZ 2026-03-30 4/200 2026-03-31 04:10 by fmesaito
[¿¼ÑÐ] 297 µØÀíѧ070500 ¸´ÊÔÇóµ÷¼Á +3 СԲȦȦooo 2026-03-30 3/150 2026-03-30 21:05 by ÓàÕðyz
[¿¼ÑÐ] Çóµ÷¼Á +7 Çà´º²ÃΪÈý½Ø 2026-03-29 7/350 2026-03-30 13:14 by laoshidan
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û