[Pw_forum] a question about the structure optim

[li yan]

dear Polo,
    I met a problem when I was doing structure optim of beta-phase AgI. The space group is P63MC which has 12 symmitry operations. The atoms positions are
     Ag  0.3333, 0.6667, 0.000
     Ag  0.6667, 0.3333, 0.500
       I     0.3333, 0.6667, 0.3345
       I     0.6667,  0.3333, 0.8345
    I first do the scf.
   In agi.scf.out , there is only 2 symmitry operations, and the total force is 514.926. 
   And P=*********
26318.28   -19.20    -0.01
-19.20    26296.11  0.00 
 -0.01    0.00     556494  

My questions are that why the total force  and P is so large and why the pwscf can't find 12 symmitry operations.

 
		
---------------------------------
DO YOU YAHOO!?
  雅虎邮箱超强增值服务－2G超大空间、pop3收信、无限量邮件提醒 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20051014/6307494a/attachment.htm