[QE-users] Error in routine gen_at_dj (1): unexpected error in vc-relax calculation with lda+u

Dear QE users, I am trying to perform vc-relax calculation with dft+u for Ce doped LaPO4 (Quantum Espresso Version: q-e 5.1.1) and I am getting unknown error after first scf is completed and program tries to calculate stress and forces. I am writing the input and part of output file. Can someone

Re: [QE-users] Third party packages to plot Band structure and density of states

Thanks Suresh ji... On Tue, Jun 12, 2018 at 11:24 AM, Suresh A wrote: > Dear Busan, > Gnuplot is enough to plot good quality pictures and also one can > plot dos and band structure side by side. Only thing needed is to go > through command lines of gnuplot. Other than gnuplot, one may try

Re: [QE-users] Error in routine gen_at_dj (1): unexpected error in vc-relax calculation with lda+u

Dear Yogesh Kumar You are using a very old QE version. I'm not sure that stress calculations were implemented with PAW pseudopotentials. I suggest you to try to run the calculation with a recent version, possibly the current one; it is unlikely that even a willing colleague want to track

[QE-users] calculation of non stable state

Dear QE users, I would like to ask about how to prepare calculation of very simple system, consisting of only 2 hydrogen atoms (in fact a molecule) when I want to force the unfavorable spin state (to determine differences in total energies between normal state and antibonding state). 1. For

[QE-users] Degauss for gaussian smearing

Hello everyone, Can someone please explain the meaning of degauss in gaussian smearing case in PW code? I mean is it sigma? Or sigma/2 ? Or what? Or maybe someone can say what source code file should I check to find this information? Thanks in advance. Best regards, Roman Voronkov.

Re: [QE-users] calculation of non stable state

You can either use occupations="from_input", ad specify the occupations card, or tot_magnetization=2 Both are explained in the manual: https://www.quantum-espresso.org/Doc/INPUT_PW.html kind regards On 12/06/18 14:11, Konrad Gruszka wrote: Dear QE users, I would like to ask about how to prep

Re: [QE-users] Degauss for gaussian smearing

On Tue, Jun 12, 2018 at 3:31 PM, Roman Voronkov wrote: Can someone please explain the meaning of degauss in gaussian smearing case > in PW code? > I mean is it sigma? Or sigma/2 ? Or what? > Or maybe someone can say what source code file should I check to find this > information? > Modules/wgaus

Re: [QE-users] calculation of non stable state

Thank you Lorenzo for quick response, to clarify: So if I understand, I need to use occupations='from_input" then in OCCUPATIONS card I need to specify occupations like this: OCCUPATIONS 1 1 or:  set both hydrogene atoms as different species and specify: nspin=2; and tot_magnetization=2 Are

Re: [QE-users] calculation of non stable state

On 06/12/2018 06:09 PM, Konrad Gruszka wrote: OCCUPATIONS 1 1 nspin=2; and tot_magnetization=2 Are those two inputs equivalent? No, the first one means "one electron in the first band spin up and one in the first ban spin down", which means no magnetization, or tot_magnetization=0. Al