Re: [QE-users] Problem in ph.out (phonon)

Hi Paolo Giannozzi, Thank you so much for your comments. And sorry to share the images. I have written it and sent it to you as a pdf (please find the attachment). I am using QE 7.0. I don't know what I will have to do now. Should I run it again? scf.out was successful but I don't understand why

Re: [QE-users] How to generate Γ-centered k-point grid ?

There is an auxiliary code "kpoints.x" that generates k-points grids Paolo On 18/01/2023 14:34, NM SALMA wrote: You don't often get email from rose-marron2...@hotmail.fr. Learn why this is important

Re: [QE-users] Problem in ph.out (phonon)

It looks like a compiler bug, or maybe some problem that has fixed meanwhile. Since however you sent your data as an image, it is not possible to make a test without re-typing the input data NOTICE TO EVERYBODY: please use images only if you need to show an image. If not, please send text.

[QE-users] Where and how the "eigendisplacements z" is calculated?

Dear colleagues, I’m trying to calculate the RamanIR part manually using Matlab. I’m blocked by the z(3*nat,3*nat). Can I get the “z” from the *.dyn file (or somewhere else) directly, or do I need additional arrangements for calculation? I see in “dynamt_sub.90,” the description

Re: [QE-users] Memory issues using pw.x

Dear Joseph First thing first, as you are using norm-conserving pseudopotentials (and this is good for hybrid exact-exchange functionals), you don't need to specify ecutrho that is fixed at ecutwfc*4. You should specify ecutfock instead, ranging from ecutfock=ecutwfc (good enough for

Re: [QE-users] Memory issues using pw.x

Dear Giuseppe, Here is the input file I want to run: title = 'In2Se3' calculation = 'scf', verbosity = 'high', outdir = './', pseudo_dir = '/home/ph/phjp2/Psuedopotential_files', prefix =

Re: [QE-users] Memory issues using pw.x

Dear Joseph Impossible to say more without seeing your input and knowing your available resources. Is the estimate printed close to the beginning of the pw.x output, like this Estimated max dynamical RAM per process > 1.51 GB Estimated total dynamical RAM > 48.27 GB