Re: [QE-users] Issues with SCAN functional for molecules

Dear Fabrizio I reinstalled Libxc, following your suggestion to disable the Fermi-hole curvature. However, the convergence issue with the N2 molecule still persists. Do you have any additional recommendations to resolve this problem? Iván Universidad Tecnológica de Pereira, Colombia. El mié, 8

[QE-users] Pseudopotential for SCAN functional

Dear all I am testing SCAN (R2SCAN as well) functional for (Mg)-Al-Si-O system. Currently I am testing with SCAN pseudopotential from Yi Yao's library https://yaoyi92.github.io/scan-tm-pseudopotentials.html, and also the SG15-ONCV-PBE PP. Both seem to work, and the results differ to some extend (b

[QE-users] bfg cycle is stuck

Hello respected Professors and dear Dr.s, sorry in advance because I am new to using Quantum espresso and my question can be of a basic level for you. I am running a 'relax' calculation while using PBEpaw pseudopotentials. After some time the SCF calculations keep running but bfg steps are stuck