[Pw_forum] "relax" vs. "vc-relax" calculation

ch one would you recommend to use? Thank you very much, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110706/e835bf1a/attachment.htm

[Pw_forum] constraint

Dear QE users, I am constructing a metal-organic interface.I built an layered structure using matreial studio and the cartesian coordinates are taken using chemcraft. Here I have to relax the stacked structure using constraints. But I did not know much about the usage of constraints. so please

[Pw_forum] SiO2 xanes calculation

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[Pw_forum] OCCUPATION , example 11

hemistry,KNTU,Tehran *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -- * * * """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * Mehrnoosh Kh. Hazrati Master Student of Computational Physical Chemistry,KNTU,Tehran *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110706/9adae2e0/attachment.htm

[Pw_forum] Fwd: pp convergence once more

Hello together! I started using QE to calculate some total energies of molecular crystals. It was said, that using rpb-pseudopotentials together with input_dft = 'vdW-DF' should lead to good results. So I created the potentials using the PSlibrary-code. Some elements didn't converge, but the

[Pw_forum] hysteresis Loop

Dear Developers, I want to study the hysteresis loop by using the DFT calculation. DFT simply calculates the Ground State of the physical system, it is not involve the memory of system. Could any body introduce me a DFT or "DFT like" method for this kind of calculations? Thanks in advance

[Pw_forum] Problem with vdW-DF2

= VDW-DF2 ( 1 413 0 2). Is the value of iexch in vdW-DF2 redefined? namely iexch=1? Regards, WANG -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110706/54e32be0/attachment.htm

[Pw_forum] negative dr2

Dear users, I am running a simple 2-atomic non-magnetic (NM) bcc Cr system (see below for the input file) with v.4.2.1 and I keep getting an error message regarding a negative dr2: from mix_rho : error # 1 negative dr2 This error occurs for values close to as well as away

[Pw_forum] can pwscf compute elastic constant?

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[Pw_forum] negative dr2

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/20110706/dca1903f/attachment.htm