[Pw_forum] d3.x on various q-points

[Lorenzo Paulatto]

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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