[Wien] for help ---failure in scf
Lyudmila Dobysheva
lyu at otf.pti.udm.ru
Mon Mar 12 10:50:41 CET 2007
> 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
Dear L.Waa,
Without your structure and other input files and the description of error in
lapw1 it is difficult to help you. I guess that you haven't made the
initialization procedure correctly.
The disorder of coordinates should not lead to errors of computing.
Best wishes
Lyudmila Dobysheva
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