Dear Prof. Blaha, dear All,
Thank you for your answer.
It seems that case.energy files (energyup/dn, energysoup) are not
printed when using SUPWF option. Is that correct? Do I need to read
eigenvalues from case.output files?
I have another question:
Can I limit the energy range when calculat
Dear Profs. Blaha and Marks,
Thank you for your comments, it helps.
I indeed made a mistake of starting with asymmetric slab - first I did
Fe atom only on one side of MgO, relaxed it, and then added another Fe
atom on the other side of MgO. When starting with symmetric Fe/MgO/Fe
slab things b
It seems that case.energy files (energyup/dn, energysoup) are not
printed when using SUPWF option. Is that correct? Do I need to read
eigenvalues from case.output files?
Yes.
I have another question:
Can I limit the energy range when calculating bands for dense k-point
mesh (e.g. only get e
Dear WIEN users,
I found a possible issue with lapw3 in WIEN 17.1.
The bottom line is, that in some cases lapw3 from 17.1 instead of values for
Fs produces this in the output:
X - RAY STRUCTURFACTORS
K-VECTOR SIN O/L (A-1)F
000 0.000 NaN
0
A bit strange, but it seems it can happen for certain cases.
a) I don't think there was any code change in lapw3 between 13 and 17
(there was a bug fix between 12 and 13).
b) Therefore my expectations are that this is due to a different
compiler ?? and in the older version all variables were in
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