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bingmou(½ð±Ò+1):¸Ðл²ÎÓë 2011-01-10 20:14:30
lgxyz(½ð±Ò+10): 2011-01-11 13:27:40
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bnliu

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mazuju028(½ð±Ò+1):ллָ½Ì 2011-01-10 17:10:18
lgxyz(½ð±Ò+1): 2011-01-11 13:27:25
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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
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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
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