[Pw_forum] d3.x on various q-points

Tue Apr 9 10:56:48 CEST 2013

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
Tél. : 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'utilité.

lorenzo.paulatto at impmc.upmc.fr 
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09/04/2013 10:33
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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 & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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