[Wien] bad header in running SCF cycle

[nina sofia]

Dear wien2k user,

 

i got problem of running scf in wien2k program. in my project, i want to calculate density of state for CdTe. i use iteration 0.0001 e to runnning scf. then, bad haeder appear in wien2k screen. then i try to plot DOS for CdTe . the 5 graph  can be appear in plot in this program. i confused with .. why can be error like bad header come out? .. what's bad header is mean? anyone  can give the answer? .and other problem, how to know  the value of RO and NPT that been used is correct for Cd and Te atom? any suggestion?

 

Please help me. 

_________________________________________________________________
What can you do with the new Windows Live? Find out
http://www.microsoft.com/windows/windowslive/default.aspx
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090502/549bed36/attachment.html