Dear all,
I am trying to understand an error occuring on third order anharmonic
calculation with d3.x.
The default example works perfectly (q=(1 0 0)), but when I just change
the q-point on which the calculation is done, I do not always get a
result.
With, for instance, q=(0.3 0.2 0.1)
+ In version 4.3.2, the tensor components are simply "NaN".
+ In version 5.0.2, the calculation fail with an I/O error ("error in
routine davcio").
From the panel of q -points I have tried, it seems to me that this problem
arises when leaving the high symmetry line in the BZ.
I was wondering wheither anybody noticed such behavior, and if yes I would
be pleased to know how to deal with it.
Best regards
Hugo Levard
IRDEP - EDF R&D
Chatou, France
hugo.levard at edf.fr
Hugo LEVARD
Doctorant
EDF ? R&D
IRDEP - EFESE
6 Quai Watier - BP 49
78401 Chatou
hugo.levard at edf.fr
T?l. : 01 30 87 90 28
Fax : 01 30 87 85 65
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