[QE-users] Constrained magnetism calculations question

Hi All, I am working on a system where I want to implement constrained magnetism and I don't understand what the relation between the starting_magnetization(i) value and actual magnetic moment on site i is. I read here https://lists.quantum-espresso.org/pipermail/users/2011-March/019612.html th

Re: [QE-users] Non-collinear magnetism calculation questions and discrepancy between scf and nscf fermi energy

Hi Paolo, Thanks, I checked again and my basis set cutoff was too low and now the two agree. Best, Felix Frontini From: users on behalf of Paolo Giannozzi Sent: May 26, 2020 12:09 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Non-collinear magne

[QE-users] Question about vdW - BEEF function

Dear All, Can someone please explain to me why it is not possible to use vdW-BEEF function with nspin=2 ? it works only with nspin=1 taking into consideration that my system (CoP) is paramagnetic so putting nspin=1 is not correct. Thanks Malathe ___ Quan

Re: [QE-users] SCAN functional in QE-6.5

+ ferrariruffino.fz@ Fabrizio, It seems I made a mistake but cannot figure out where. Because I cannot reproduce it. Anyway, you are correct - both 'input_dft = "scan"' and 'input_dft = "MGGA_X_SCAN + MGGA_C_SCAN" result in the same indexes:from PW output:   Exchange-correlation= MGGA_X_SCAN + MGGA

Re: [QE-users] HSE band structures

Hi qe user, the fake method does not work in qe don't spend time to work on it. The best way is wannier method. good luck, Kamel Am Do., 28. Mai 2020 um 08:47 Uhr schrieb Shivesh Sivakumar < shiveshsivaku...@gmail.com>: > Dear users, > > As I gather that hybrid functional bandstructures (like t

[QE-users] HSE band structures

Dear users, As I gather that hybrid functional bandstructures (like that of HSE06) cannot be plotted in the traditional way in QE, I'm looking at other options. I was wondering if the 'fake scf' procedure (similar to the one in VASP) works in QE? Where we manually add the k-points grid to the end