[QE-users] Location of Fermi level in spin polarised XAS in xspectra

Dear QE users and experts, Xspecta assumes one common reference energy level to calculate the total absorption cross-section in DFT+U calculations, which I can understand. However, it separately calculates both spin channel contributions to the absorption cross-section; does it take different

Re: [QE-users] how to study adsorption energy (Sydney Liu)

Dear Sydney, Just as an FYI (some developers may correct me here) I don’t think this forum is usually used for providing such instruction, more so for reporting issues and challenges with using and compiling the code. With that said… From what I understand, if you install python via the

[QE-users] Transparent atoms with Xcrysden

Dear all, Do you know if it is possible to change the transparency of atoms with Xcrsyden? Thank you very much Antoine Jay LAAS CNRS ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

[QE-users] recommended math libraries, ELPA and XCONFIGURE

Hello, What is the recommended math library to link to, for highest performance, on a Intel-based HPC? Is it still ELPA (2017? 2019?), built with the XCONFIGURE scripts? Does anyone have experience with building QE+ELPA with gcc using XCONFIGURE scripts? Thanks in advance, Michal Krompiec Merck

Re: [QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation

Thanks for the answers. On 03-03-2020 16:01, Lorenzo Paulatto wrote:   (i) How to generate core-excited pseudopotentials starting from scratch/PP available in Psilibrary? You take a reference pseudopotential from pslibrary, at the beginning of the file you usually find the input used to

Re: [QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation

  (i) How to generate core-excited pseudopotentials starting from scratch/PP available in Psilibrary? You take a reference pseudopotential from pslibrary, at the beginning of the file you usually find the input used to generate it with ld1.x You take this input and modify the all-electron

[QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation

Dear QE experts, I have some queries regarding XANES calculation using xspectra.x in Quantum Espresso distribution. (i) How to generate core-excited pseudopotentials starting from scratch/PP available in Psilibrary? (ii) Is it necessary to use PAW PP for XANES calculation or GGA-PBE

Re: [QE-users] thermo_pw

Please read the user's guide in thermo_pw/Doc. You can modify every quantity that controls the temperature range: see tmin, tmax, deltat, ntemp in thermo_control. Andrea On 2020-03-03 07:12, Shiferaw Gadisa wrote: Dear, In themo_pw.x input the range of temp tmin=1 tmax=800 , works by