[Wien] DOS energy range

[Peter Blaha]

Did you also change the energy range in case.int ???

Did you rerun     x lapw1; x lapw2 -qtl;  x tetra
AFTER you changed the case.in1 file ?


Am 07.11.2023 um 01:15 schrieb delamora:
> Dear WIEN2k community,
> To enlarge the DOS energy range, one has to enlarge the "de" in case.in1
> ------------
> K-VECTORS FROM UNIT:4   -9.0        1.5    33   emin / de (emax=Ef+de) / 
> nband
> 
> de; 1.5 => 4.5
> ---------------
> but the range increases to
> "min" -12eV, max 7eV
> is there a way to have
> "min" -20eV, max 20eV
> ----------------
> I tried
> de; 1.5 => 4.5 => 20.5
> for Fe and does not increase
> 
> Saludos
> 
> Pablo
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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