[Wien] error in lapw2

[Peter Blaha]

> I have generated a supercell containing 27 unit cell .But my calculation stops,in the first iteration with this error in lapw2:
>
> 'FERMI' - EFERMI OUT OF ENERGY RANGE
>
> 'FERMI' - STOP IN EFI
>
> 'FERMI' - ENERGY OF LOWER BOUND : -3.64826
>
> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000
>
> 'FERMI' - ENERGY OF UPPER BOUND : -0.80474
>
> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND :1000.00000
>
> 'FERMI' - ADD 1000.00000
>
> 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.313
>
> 'FERMI' - NOS **************************************************
>
> I have increased EMAX in case.in1 file to 2.5 but the problem remains.

Increase NUME (and NMATMAX ???, see case.scf1 for any warnings) in
SRC_lapw1/param.inc_*

                                      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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