[Wien] [SPAM?] Re: Re: for help ---failure in scf

[L. Waa]

Dear Lyudmila Dobysheva:
  Thank for your help very much!I runned initialization procedure again and when "x kgen "was executed ,I had a choice of "k=1".Now "run_lapw" has lasting for about one week and It may also need more time to be finished!so I gess that chioce of value of k maybe has effect on computng,though I cann't explain why ,becuse I already had k=8,4 separatively and "run_lapw" had errors to stop!
  Thank you again!
  Best wishs
L.Waa

> 
> 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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> > >    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 

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