[Pw_forum] electronic excitation energy

.it/mailman/listinfo/pw_forum >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > ###-> Arles V. <-### > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120621/86fa4f37/attachment.htm

[Pw_forum] unexpected force_symmorphic behavior with explicit k grid

Dear Paolo, thanks for your answer. Indeed, I am using Yambo which requires that flag. The point is that Andrea Marini and I are working on a Wannier90 interface for Yambo. While for the generation of the automatic grids the increased number of k points is perfectly ok, the problem arises when w

[Pw_forum] electronic excitation energy

t; > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120621/2d395cee/attachment.htm

[Pw_forum] projwfc.x error with spin orbit

Dear Paolo, Thanks for your suggestion. Have tried what you suggested, have run the calculation on a cluster (in parallel), and on a single local machine. The same error is reproduced. -- Naunidh Virk EPFL, ITP, Lausanne, CH. De : pw_forum-bounces at pws

[Pw_forum] k-point-path

Hallo payam. Im not sure whether I understood your question correctly but incase you need the k point path for high symmetry points this is what you should do; Check on any paper that has dealt with your material and you can get the points of high symmetry from there, probably the band structure wi

[Pw_forum] vdw-DF study for calcium decorated graphene

0 0.296734966 0.005052814 H0.280192056 0.194484391 0.003625759 H0.678910890 0.805180269 0.002106836 H0.781279186 0.696574936 0.000615775 K_POINTS automatic 8 8 1 1 1 1 Thank you all in advance. Regards, Janet Wong Graduate Student University of Toronto Canada -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120621/1174a132/attachment-0001.htm

[Pw_forum] Thank you

Dear Denis Your comment was really useful especially for introducing Xcrysden for k-path generation. Than you very much. Best regards, Payam Norouzzadeh -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120621

[Pw_forum] k-point-path

Alternatively, you could use the website:http://www.cryst.ehu.es/cryst/get_kvec.html to get the coordinates of the high symmetry k-points. Regards, Nandan. On Thu, Jun 21, 2012 at 6:31 AM, DENIS MAGERO wrote: > Hallo payam. Im not sure whether I understood your question correctly > but incase y

[Pw_forum] SCF Correction Too Large ...

Hello, I'm doing a series of geometry optimizations and getting the following message at the end of some of the cycles: "SCF correction compared to forces is large: reduce conv_thr to get better values" Nevertheless, I do get geometry convergence. My convergence thresholds for energy cha