[Wien] a question seems strange

[Peter Blaha]

This looks quite reasonable.

Hard to tell what else could cause the problem.
If I understand you right, all you changed is a new k-mesh ?

Check output1 file. Is there an eigenvalue at -7.X Ry for every k-point, or 
just for a few of them ?
Maybe your RMTs are not set well ?
RKMAX is quite large leading to almost linear dependency (try smaller RKMAX)?
The minimization has broken the symmetry slightly (hex cell ??) leading to such 
unphysical behaviour ?



> :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89330   1.00011
> 
> diverging scf cycle ? (check :DIS )

> :DIS  :  CHARGE DISTANCE       0.0047418
> :DIS  :  CHARGE DISTANCE       0.0051893
> The struct file i used is from position minimization. The different input files from minimization is case.klist(increased). This can result in this error?
> What is 'real' error? I don't know how to check it.
> yours sincerely,
> hongxia
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       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/
--------------------------------------------------------------------------