[QE-users] A problem with the generation of SCAN pseudopotential

Hello, I have a problem with the generation of SCAN pseudopotential. I want to use SCAN functional to simulate the properties of some compounds containing 3d electrons. Unfortunately, no matter from the Yi Yao's homepage or the qe web, I can't find the SCAN pseudopotential I need. I also

[QE-users] How to calculate charge carrier mobility and the conductivity using quantum espresso?

How can I use Quantum Espresso to calculate the holes: concentration, lifetime, mobility and the conductivity in an inorganic material. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating

[QE-users] STM image

Dear QE i would simulate STM image (7cu.ps) for adatom Cu on Cu(111) with Cu(111) 7 layers but didn't visualize adatom on stm image those my input files 7cu.ps cu-cu.in

Re: [QE-users] Zero occupations of Hubbard levels

Indeed there seems to be a problem. We will investigate this issue and will come back to you ASAP. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34

[QE-users] Error in computing density of states using TB09 meta-GGA

Dear Quantum Espresso users, I am unable to generate total density of states after scf calculations using TB09 meta-GGA and norm conserving pseudopotential. Dos.x calculations crash indicating the following error:

[QE-users] B3u and B3g crystallographic axes in QE for the Pnma spacegroup

Dear all, I have performed some calculations on a structure, the spacegroup (SG) of which is 62 (Pnma). This spacegroup is also found by QE (confirmed using the verbosity ='high' flag in an scf run and running a thermo_pw.x to determine the SG and the special points in the reciprocal

[QE-users] Ynt: Zero occupations of Hubbard levels

Hi Iurii, Thanks for the fast reply. Here is the Google Drive link. https://drive.google.com/drive/folders/1JjcbGerQrt7bvPqanKwXT29m7jIGKmId?usp=sharing Best Regards, Mustafa. Mustafa Ozgur PhD Student ESOGU, Turkey Gönderen: Iurii TIMROV via users adına users

Re: [QE-users] Zero occupations of Hubbard levels

Dear Mustafa, > Is it possible to calculate DFT+U with noncollinear? Yes Currently, in Quantum ESPRESSO this is implemented in the framework of the Lichtenstein formulation. Please provide all the input and output files (using public shared folders, e.g.Google Drive) that show the