[Wien] about mini

[=?gb2312?q?=FFffffb4=FFffffe4=FFffffd3=FFfffff1=20=FFffffb9=FFffffa2?=]

Dear prof Blaha:
    There is Ni and Al in my structure. I input 200 k-points with a 0.02 mixing factor.
    In file *.scf_mini, the forces on some atoms seems more larger, while the forces on the other atoms seems changed sign and the absolute value is large too. Does this means I should put different DELTA on atoms in *.inM file?
    I attach the struct file in the attachment.I'm looking forward for your suggestion. Any comment is welcome.
Best regards
 





---------------------------------
Do You Yahoo!?
惠普TT游戏剧，玩游戏，中大奖！
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040421/b36da585/attachment.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: My struct.rar
Type: application/octet-stream
Size: 3080 bytes
Desc: My struct.rar
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040421/b36da585/Mystruct.obj