*Obtaining pseudopotentials [#p096e953] One needs pseudopotentials for the Q-E calculations. Here is a list of useful sites where pseudopotentials can be found. - [[SG15 ONCV>http://www.quantum-simulation.org/potentials/sg15_oncv/]] and [[Pseudo Dojo>http://www.pseudo-dojo.org/]] (normconserving) - [[GBRV pseudopotentials>https://www.physics.rutgers.edu/gbrv/]] (ultrasoft) - [[Quantum-ESPRESSO pseudopotential page>https://www.quantum-espresso.org/pseudopotentials]]~ ([[pslibrary>https://dalcorso.github.io/pslibrary/]] is recommended and indeed accurate, but large cutoff energy is necessary in many cases) - [[SSSP>https://www.materialscloud.org/discover/sssp/table/efficiency]] - [[OPIUM>http://opium.sourceforge.net/]] (normconserving) - [[APE>https://www.tddft.org/programs/APE/]] (normconserving) - [[NNIN/C Pseudopotential Virtual Vault>http://nninc.cnf.cornell.edu/]] Download the pseudopotentials and put in the $(HOME)/QE/pseudo directory. To obtain whole GBRV pseudopotentials, go to the pseudopotential directory, say, ~/QE/pseudo, and execute the following $ wget https://www.physics.rutgers.edu/gbrv/all_pbe_UPF_v1.5.tar.gz In the case of SG15:~ (latest one) $ wget http://www.quantum-simulation.org/potentials/sg15_oncv/sg15_oncv_upf_2020-02-06.tar.gz (original one) $ wget http://www.quantum-simulation.org/potentials/sg15_oncv/sg15_oncv_upf_2015-10-07.tar.gz