[Wien] total DOS error message

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Thu Oct 21 08:32:58 CEST 2004


> yes, when I look to the line 1346 in the qtlup file there are ******.
> 
> However, in the file qtldn everything is OK.
> 
> How can I get a solution to this problem?

You need to change Energy-parameters or add a LO for the respective orbital
which gives the problems.

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------




More information about the Wien mailing list