Thank you for you quick answer.
I enclose the file, that is the exact file provided in the downloaded
package to run the example (14 in versin 4.2.1), with only a small
modification.
Indeed, as you will see, I just substitute the X-points coordinates by
some other coordinates, for the d3.x (line 199) and the phonon calculation
(line 181).
Or perhaps this is only why I think I am doing...
Once again, I have no trumble at all to run it on k-points belonging to
high symmetry axis (1,0,0 0.5,0.5,0.5, 0.2,0.2,0.2 0.3,0.3,0 ....).
The k-point here in the file is 0.3,0.2,0.1.
Regards
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
Un geste simple pour l'environnement, n'imprimez ce message que si vous en
avez l'utilit?.
lorenzo.paulatto at impmc.upmc.fr
Envoy? par : pw_forum-bounces at pwscf.org
09/04/2013 10:33
Veuillez r?pondre ?
lorenzo.paulatto at impmc.upmc.fr; Veuillez r?pondre ?
pw_forum at pwscf.org
A
pw_forum at pwscf.org
cc
Objet
Re: [Pw_forum] d3.x on various q-points
On 04/09/2013 09:07 AM, Hugo LEVARD wrote:
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.
Dear Hugo,
the d3.x calculation has to be done following a strict order. Did you
precede the d3.x calculation with a phonon calculation at the same point?
With the same prefix and outdir?
Anyway, please send me the three inputs (pw, ph, d3) as well as any script
you are using to run them and I'll try to reproduce your problem: without
it is impossible to say anything definitive.
cheers
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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