Re: [QE-users] Structure optimization using rvv10-scan

Dear Giovani, That is a great find. Are there any other SCAN (or TPSS, or M06l) pseudopotentials available? Especially for transition metals... Best, Michal Krompiec Merck KGaA On Thu, 6 Jun 2019 at 19:41, Giovani Rech wrote: > Hello all, > > I just wanted to give you an update on this matter

Re: [QE-users] Structure optimization using rvv10-scan

Hello all, I just wanted to give you an update on this matter in case anyone stumble upon the same issue in the future. The problem with the calculation using the SCAN+rVV10 functional was in the pseudo-potential that I was using. Previously I was using a PP built using PBE. When I changed to a

Re: [QE-users] Output files for ph.x

Thanks. What could cause the code to crash? I ran it a second time and the same thing has happened. The output file seems to have stopped in the middle of iterations. I don’t have any errors to try to troubleshoot. Robert Get Outlook for iOS

Re: [QE-users] Structure optimization using rvv10-scan

Hi, I meant, including stress. But if it is as slow as EXX I wonder if it is worthwhile... JC El 06/06/2019 a las 18:02, Giuseppe Mattioli escribió: Dear José I do not know about rvv10, but spin-polarized SCAN (and at least plus dft-d2 for sure) is implemented in pw.x AFAIK. In my tests

Re: [QE-users] Structure optimization using rvv10-scan

Dear José I do not know about rvv10, but spin-polarized SCAN (and at least plus dft-d2 for sure) is implemented in pw.x AFAIK. In my tests it was quite stable but as slow as EXX, anyway... HTH Giuseppe José Carlos Conesa ha scritto: Hi, Are there plans to implement in qe any meta-GGA

Re: [QE-users] Large (and seemingly random) differences between CPU and WALL time

Hello it is a strange behavior which does not depend on the program, there may be many reasons, it's very hard to guess: starting from the most trivial things: * it  could be that some other application is using the same processors as you at the same time ? * you are using a file system

[QE-users] Large (and seemingly random) differences between CPU and WALL time

Dear users, I am still struggling to understand the parallel performances of QE on the cluster of my university. I have to say right off the bat that this problem might have more to do with the parallel scheduling in our cluster. However, after many discussions with the people responsible for

Re: [QE-users] [PW_forum] IFC file structure

q2r.x produces a list of force constant order by unit cell inside the super-cell, the distance between the atoms is not taken into account. Also, they come from a finite q-point grid calculation, hence they are periodic on the supercell reciprocal to the grid size. Consider that building

Re: [QE-users] [PW_forum] IFC file structure

The three integer numbers label the distance between unit cells, not between atoms. Paolo On Thu, Jun 6, 2019 at 2:15 AM Adrien Descamps wrote: > Dear all, > > I am trying to calculate the phonon dispersion for Silicon. Thanks to the > previous posts, I think I understand the structure of the