Well, if you look into the code (qtlmain.f at line 136) it means it
cannot read EF.
Look into case.scf2dn and check what it writes for EF. It could even be
that you do not have enough eigenvalues to calculate a proper EF.
PS: Limiting the energy range in case.in1 affects the variational
I forgot to mention, that I of course run
x lapw1 up/dn -p -band
x lawpso -up
and these calculations are slow if the energy range is not limited. And
after running these (with that modified case.in1) x qtl makes that error
I pasted.
The energy range for x qtl can be always limited in
Dear All,
I am trying to limit the energy range of k-point calculations to speed
up the band structure calculations for a large slab. For this reason I
modified the last line in case.in1 into:
K-VECTORS FROM UNIT:4 -1.0 1.0 500 emin / de (emax=Ef+de) /
nband
Then I tried to run
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