Re: [QE-users] QE didn't generate output files in scf calculation

Sorry The sintax is: mpirun -np 4 pw.x < scf.in > scf.out You work probably on Linux ... On Windows you can use pw.exe < scf.in > scf.out MP is set defalut to 4 ... Can be controled by enviromental variable. MPI run on Windows is a bit complex (I can send .bat Monday). If you know nothing about

Re: [QE-users] QE didn't generate output files in scf calculation

I do that, but I received this error: How can I run this file?? No executable was specified on the mpirun command line. Aborting. On Fri, Nov 27, 2020 at 10:33 PM Husak Michal wrote: > Correct sintax: > mpirun -np 4 < scf.in > scf.out > Check documentatio. The filenames are not paramsters,

Re: [QE-users] QE didn't generate output files in scf calculation

Correct sintax: mpirun -np 4 < scf.in > scf.out Check documentatio. The filenames are not paramsters, but IO sources .. From: users on behalf of M.Golmoammadi Sent: Friday, November 27, 2020 7:50:58 PM To: users@lists.quantum-espresso.org Subject: [QE-users] QE

[QE-users] QE didn't generate output files in scf calculation

Hi I am new to quantum espresso, and as the first step, I wanna calculate SCF file calculation and get output files. I entered the following command in the terminal, but after passing up to 8 hours I didn't have any output file. Can you help me to solve this problem?? == entered command: $

Re: [QE-users] script file for plotting Band structure and density of states

Dear Soumyakanta Panda, please have a look here: https://www.quantum-espresso.org/Doc/INPUT_PP.html or the different examples in the PP subdirectory of the QE distribution. The manual can also help. Or you try the GUI: http://www-k3.ijs.si/kokalj/pwgui/ but I never used it and thus can't