[Wien] (no subject)

[Peter Blaha]

> Thanks for your suggestions, but I have tried this, still I have this
> problem......I have incresed value for E- window upto 7.5 ( in steps, 3.5,
> 5.5, 7.5), but same problem is here.....any other option. Kinldy suggest
> me.....

> > Fermi_error
> >
> > I am unable to understand reason for this. Kindly give me suggestion,s
> > what can I do........

As Kevin said: With so little info it is difficult to imagine what you may
have done wrong.

> You may also need to adjust the E-parameters (or use -in1_new)

Did you also do this ?

And of course: Once you have a "bad" density, changing input alone will NOT
help. Remove scf, *broyd* and start with new clmsum/up/dn from   x dstart.



                                      P.Blaha
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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/
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