[Pw_forum] PAW+HSE in QE 5.2

Is PAW+HSE now available in QE 5.2? -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] ph.x output files in an electron-phonon interaction calculation

Hello, I am currently running ph.x to calculate quantities related to the electron-phonon interaction in my system. I've noticed that many output files are written. I know some of the files are important for later calculations, such as the .dyn files, but I've noticed that there are also many

[Pw_forum] the algorithm of Virtual.x and related reference paper

Dear developers, What is the algorithm that virtual.x uses to generate VCA pseudo potentials? Which papers I need to cite when using this tool? Thank you very much. Yi Wang Ph.D candidate at Nanjing University of Science and Technology ___

Re: [Pw_forum] How to calculate charged system binding energy?

Dear Mostafa Y. thanks for the useful informations 2015-07-19 5:29 GMT+03:00 Mostafa Youssef : > Dear Bahadir > > First, charged slabs are problematic because their total energy does not > converge with respect to vacuum thickness. You can test on a simple model. > However,

Re: [Pw_forum] error in running pw.x command

Dear all, Thanks for your comments. I will check them up. Regards, Mohaddeseh On Mon, Jul 20, 2015 at 12:57 PM, nicola varini wrote: > Dear all, if you use mkl you can rely on the intel linking advisor for > proper linking >

Re: [Pw_forum] (no subject)

Dear Giannozzi Is a mos2 bilayer an inhomogeneous system? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 On Jul 20, 2015 12:47 AM, "Paolo Giannozzi" wrote: > A system with a strongly inhomogeneous charge density (e.g. a surface) > > Paolo > > On

Re: [Pw_forum] error in running pw.x command

Dear all, if you use mkl you can rely on the intel linking advisor for proper linking https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor If you open the file $MKL_ROOT/include/mkl.h you see the version number. It should be something like #define __INTEL_MKL__ 11 #define

Re: [Pw_forum] error in running pw.x command

Dear Mohaddeseh et co, installing one of the old version of mpi could solve the problem. 2015-07-20 10:06 GMT+03:00 Ari P Seitsonen : > > Dear Mohaddeseh et co, > > Just a note: I used to have such problems when I had compiled with > MKL-ScaLAPACK of old version,

Re: [Pw_forum] error in running pw.x command

Dear Mohaddeseh et co, Just a note: I used to have such problems when I had compiled with MKL-ScaLAPACK of old version, indeed around 11.1, when I ran with more than four cores. I think I managed to run when I disabled ScaLAPACK. Of course this might be fully unrelated to your problem.

Re: [Pw_forum] error in running pw.x command

This is not a QE problem: the fortran code knows nothing about nodes and cores. It's the software setup for parallel execution on your machine that has a problem. Paolo On Thu, Jul 16, 2015 at 2:25 PM, mohaddeseh abbasnejad < m.abbasne...@gmail.com> wrote: > > Dear all, > > I have recently