[Wien] cucle 1 LAPW2 not finished
    Zahia Aboub 
    aboubz at yahoo.com
       
    Wed Oct 15 13:55:55 CEST 2014
    
    
  
I use calcul simple for propreté structural at Ni doped SrTiO3, 
I used the structure to attached  and in initialisation utilise separation energie=-6,  Rmt*Kmax=7 and K 
piont =1, but at scf (cucle 1 LAPW2 not finished )please halps mi 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141015/0f27b7c2/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: SrTiO3Ni.struct
Type: application/octet-stream
Size: 7504 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141015/0f27b7c2/attachment.obj>
    
    
More information about the Wien
mailing list