[Pw_forum] d3.x on various q-points

Hugo LEVARD hugo.levard at edf.fr
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 
Envoyé par : pw_forum-bounces at pwscf.org
09/04/2013 10:33
Veuillez répondre à
lorenzo.paulatto at impmc.upmc.fr; Veuillez répondre à
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 & 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
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130409/914a1572/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: image/jpeg
Size: 12567 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130409/914a1572/attachment.jpe>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: image/gif
Size: 1151 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130409/914a1572/attachment.gif>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: run_example_HL
Type: application/octet-stream
Size: 4799 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130409/914a1572/attachment.obj>
-------------- next part --------------



Ce message et toutes les pièces jointes (ci-après le 'Message') sont établis à l'intention exclusive des destinataires et les informations qui y figurent sont strictement confidentielles. Toute utilisation de ce Message non conforme à sa destination, toute diffusion ou toute publication totale ou partielle, est interdite sauf autorisation expresse.

Si vous n'êtes pas le destinataire de ce Message, il vous est interdit de le copier, de le faire suivre, de le divulguer ou d'en utiliser tout ou partie. Si vous avez reçu ce Message par erreur, merci de le supprimer de votre système, ainsi que toutes ses copies, et de n'en garder aucune trace sur quelque support que ce soit. Nous vous remercions également d'en avertir immédiatement l'expéditeur par retour du message.

Il est impossible de garantir que les communications par messagerie électronique arrivent en temps utile, sont sécurisées ou dénuées de toute erreur ou virus.
____________________________________________________

This message and any attachments (the 'Message') are intended solely for the addressees. The information contained in this Message is confidential. Any use of information contained in this Message not in accord with its purpose, any dissemination or disclosure, either whole or partial, is prohibited except formal approval.

If you are not the addressee, you may not copy, forward, disclose or use any part of it. If you have received this message in error, please delete it and all copies from your system and notify the sender immediately by return message.

E-mail communication cannot be guaranteed to be timely secure, error or virus-free.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130409/914a1572/attachment-0001.html>


More information about the users mailing list