[Pw_forum] About getting Raman Spectrum for a 24 atom-hybrid halide perovskite

Dear all, I apologize for sending a former e-mail from another account other than the subscribed one. So, here is my post again: I’m having trouble to replicate the result for the raman spectra for some hybrid perovskite, namely CH3NH3PbI3, a.k.a MAPbI3 (4 MAPbI3 molecules/unit cell). I'm using

Re: [Pw_forum] Charge analysis in QE

Dear Chi-Ta > ".cube" shows a new set of cartesian coordinates based on fileout, > which is different from my original cartesian coordinates. Check whether the refolding of coordinates into your supercell possibly made by pw.x or pp.x yielded a different but equivalent set of cartesian

[Pw_forum] problem calculating electron - phonon matrix elements , stars of points grid

Dear users , I am having a problem in calculating the electron phonon coupling coefficients for trilayers graphene in ABA stucking, the systeme have no inversion. The problem is : when ph.x write the ${prefix}_elph.mat.q_${q} files the number of q points in the star do not include the -q points

Re: [Pw_forum] Large band gap in MnWO4

Dear Experts, For the first time I am working on DFT that too by using quantum espresso software. I am trying to do DFT calculations on MnWO4 bulk materials to study the magnetic and structural properties using espresso-5.1 version. With the MnWO4.scf.in file ( see the attachment), I got the

Re: [Pw_forum] Problem with QE-5.2.1 in building exx routines

Dear Axel, Thank you very much for your comments. You are right. The programmers choose what to do and users is the other side. Bests, mahmoud -Original Message- From: Axel Kohlmeyer To: PWSCF Forum Date: Tue, 9 Feb 2016 10:37:02 +0100

[Pw_forum] NMR_shifts_selected_atoms

Hello everyone, is it somehow possible to use the gipaw module for the calculation of NMR chemical shifts only on some atoms instead of all atoms in the system? Thus is there some keyword to restrict the evaluation of the chemical shifts to specific atoms in order to reduce calculation time?

Re: [Pw_forum] Cannot obtained all expected eigenvalues

i) remove Emin and Emax variables, if absent the code automatically sets them up to the band extrema (this is just to get rid of possible mistakes) ii) check if in the scf or nscf calculations you have set up an nbnd value which is too small iii) What kind of pseudo potentials are you using?

Re: [Pw_forum] Problem with QE-5.2.1 in building exx routines

On Tue, Feb 9, 2016 at 10:28 AM, Mahmoud Payami Shabestari wrote: > I went through all the "exx_*.f90" routines and it seems the problem was not > what I mentioned in my last post. However, whatever the cause of the error > is, it is in these routines (I do not know the exact

Re: [Pw_forum] Problem with QE-5.2.1 in building exx routines

I went through all the "exx_*.f90" routines and it seems the problem was not what I mentioned in my last post. However, whatever the cause of the error is, it is in these routines (I do not know the exact reason). Maybe there is some small programming error which is ignored by newer versions of