[Wien] SCF job failed!

[Peter Blaha]

> I am doing SCF calculation for 76-atom unit cell and I got the following
> error message in uplapw2.error:
>
>  'FERMI' - EFERMI OUT OF ENERGY RANGE
>  'FERMI' - STOP IN EFI
>  'FERMI' - ENERGY OF LOWER BOUND                 :  -4.18974
>  'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000
>  'FERMI' - ENERGY OF UPPER BOUND                 :  -0.15095
>  'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 400.00000
>  'FERMI' - ADD  400.00000
>  'FERMI' - SOS 0.0000.0000.0000.0000.0008.4170.0000.0001.7310.111
>  'FERMI' - NOS **************************************************
> Could you tell me how to deal with the error?

Check your NUME parameter in param.inc_r/c in SRC_lapw1
I suspect it is set to 400 ??? and you need more eigenvalues since you
have more valence electrons (check case.in2).

If this is not the problem, try a different FERMI method like GAUSS or TEMP.

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