[QE-users] Orbital ordering in orbital projected band structure with spin orbit coupling

Dear All, In a orbital projected band structure calculation using spin-orbit coupling (SOC) I get following projections information (*projwfc_up file), 171 Fe 3D 72 1.5 -1.5 <-- wfc_number, atom number, atomic symbol, orbital info,?,l quantum number,?,? 181 Fe 3D

Re: [QE-users] Regarding Band structure output files

Dear See I have attached the input file of my simulation and the respective output band files after scf calculation when executed by Burai and Quantum espresso. Can you say anything now. On Thu, Sep 24, 2020 at 4:08 PM Lorenzo Paulatto wrote: > Dear Sai, > we cannot say anything from

[QE-users] ibrav -13

Dear QE developers, I have a problem with ibrav -13. The volume compute at first is too small from what it should be from a cif file and differs if I run with ibrav=0 Attached please find the cif file, the input with ibrav=-13 and with ibrav=0 With ibrav=-13 the first volume is computed as

Re: [QE-users] Error in virtual_v2.x

It may not be the reason for the error you get, but: Pb is a PAW potential. I do not think VCA is implemented for PAW. Paolo On Fri, Sep 25, 2020 at 9:04 PM Sriram A wrote: > Dear Users and Experts, > I am trying to use VCA to mix UPF files for Pb and Sn, and Se and Te for a > High Entropy

[QE-users] Error in virtual_v2.x

Dear Users and Experts, I am trying to use VCA to mix UPF files for Pb and Sn, and Se and Te for a High Entropy Alloy. Using virtual_v2.x gives me the following error. Kindly help me rectify the same. > $ virtual_v2.x > > Generate the UPF pseudopotential for a virtual atom > combining two

Re: [QE-users] VASP POTCAR into Quantum Espresso formats

Ad: https://lists.quantum-espresso.org/pipermail/users/2020-August/045552.html Dear Paolo, ok, rather that mimicking non-QR pseudopotentials, I would prefer newly generated for SHE, based on https://www.quantum-espresso.org/Doc/pseudo-gen.pdf . SHE's needs both scalar and spinorbit