On 01.06.2018 16:17, Peter Blaha wrote:
> A bit strange, but it seems it can happen for certain cases.
Yes, I agree.
> b) Therefore my expectations are that this is due to a different
> compiler ?? and in the older version all variables were initialized to
> zero, while they are not with the new
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
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
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