[Wien] [SPAM?] failure in scf

L. Waa wl602 at tom.com
Mon Mar 12 07:31:10 CET 2007


Dear Wien users and experts:
   I built a struct file with 8 atoms.  The unit cell is P1,coordinates of 8 atoms is arranged by me at random! Now,I can  execute "dstart".But when I try to do with "run_lapw",there occurs errors in lapw1.error.
   I donnt know whether disorder of coordinates lead to errors of computing or not and how can I solve this problem?
   I am forward to your help and advice!Thank you in advance!
Yours
L.Waa 

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