[Wien] about mini

=?gb2312?q?=FFffffb4=FFffffe4=FFffffd3=FFfffff1=20=FFffffb9=FFffffa2?= cygeng77 at yahoo.com.cn
Wed Apr 21 16:44:55 CEST 2004


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





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