Re: [Pw_forum] noncolin & projwfc.x (version 5.1.1 & 5.1.2)

Dear Paolo Thank you very much for your help. Now it works correctly. Best regards Mohammad Sandoghchi -- PhD student Department of Physics Sharif University of Technology Tehran, Islamic Republic of Iran email:mohammadsandoghchi at gmail dot com ___

[Pw_forum] CALCULATION OF CELLDOM1 AND CELLDOM3 OF TaB2

Sirl calculated celldom1 and celldom3 for TaB2 but does not converge Please i want you to assist me in the calclation.Thanks ADENIJI RASAKIFUNAAB ABEOKUTANIGERIA TaB2.scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] SPLIT WARNING in plotbands.x

On Thu, 2015-03-26 at 11:19 +0100, Ludwig, Stephan wrote: > I receive an Error message using plotband.x: > SPLINT WARNING: xfit(i) > xspline(nspline) 0.98669404 0.98669398 > Can any one explain what this means? it means that the point to be fitted (xfit) is beyond the maximum value for spline

Re: [Pw_forum] noncolin & projwfc.x (version 5.1.1 & 5.1.2)

On Thu, 2015-03-26 at 16:52 +0430, Mohammad Sandoghchi wrote: > Regarding my previous email, it seems that the problem is due to the > fact that lines 309-328 of new projwfc.f90 is not doing the same job > as its previous counterpart. I guess something went wrong in this commit:

[Pw_forum] problem with fatbands

Hello, I try to plot fatbands. Therefore I try to use the steps proposed in espresso-5.1.1/PP/examples/example05 with my material CaFe2As2. After doing projwfc.x I receive a file similar to the file feo-af-proj.dat.up. My file is called CaFe2As2_50K.proj.dat (no spin state determined). Like

[Pw_forum] ar_m...@libero.it

WOO!, http://vitraz.t-mtk.ru/fd/gbbggtvpboxtxse.queytyeeemjka 3/26/2015 2:47:23 PM___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

Dear Matteo, What exactly meant is if there is a way to control the occupation matrix like the one discuss in this article http://chemistry.tcd.ie/staff/people/gww/gw_new/research/methodology/, and here http://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.235125, where you can set up or

Re: [Pw_forum] noncolin & projwfc.x (version 5.1.1 & 5.1.2)

Dear QE Developers and Users Regarding my previous email, it seems that the problem is due to the fact that lines 309-328 of new projwfc.f90 is not doing the same job as its previous counterpart. Best regards Mohammad Sandoghchi -- PhD student Department of Physics Sharif University of

Re: [Pw_forum] error from IOTK

Thank you a lot, I try it. Robert Le 24/03/2015 22:29, Paolo Giannozzi a écrit : data-file.xml cannot be read that way. If you want to read data, you have to use or modify the various codes in PP/src/ Paolo *From:*

[Pw_forum] evc

Hi all, I have a question regarding wavefunctions and particularly the order in which they are written to the disk once the calculation is finished. So I'd be grateful for anykind of help: if "wf_collect" is set to true, each "K" folder contains the files *evc.dat* and *gkvectors.dat*. I

[Pw_forum] SPLIT WARNING in plotbands.x

Hello again, I receive an Error message using plotband.x: SPLINT WARNING: xfit(i) > xspline(nspline) 0.98669404 0.98669398 I receive this error about 30 times. Can any one explain what this means? Has it something to do with the option "no_overlap= .true.," I used in the bands.x input or