[Wien] Emax in case.in1

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Thu Jun 27 18:25:30 CEST 2013


The determination of Emax in case.in1 seems to have been changed from a 
fixed value at 2.5 Ry to a dynamic value determined as E_fermi plus a 
default 1.5 Ry:

K-VECTORS FROM UNIT:4  -10.0       1.5    18   emin / de (emax=Ef+de) / 
nband

This 1.5 Ry might be too small, as it makes reappear inconveniences that 
had disappeared when the old fixed default of 1.5 Ry was increased to 
2.5 Ry. For instance, the DOS of non-magnetic bcc-Fe is calculated only 
up to E_Fermi (=0.62 Ry).

Increasing the default 'de' to 2.0 (?) would prevent this.

Stefaan


More information about the Wien mailing list