Hello, I have a situation related to the reading of virtual atoms pseudopotentials in QE. I am trying to obtain the orbital projected band structure of InGaAs with a virtual and As atoms. I calculated the virtual atom with 3 set of pseudopotentials.
1. The pseudopotentials: Generated using Fritz-Haber code Author: unknown Generation date: as well Ga, fhi98PP : Ham-type, LDA PZ, l=0 local and Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Abinit web site indium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), Result in a S orbital projected band structure shown in Fig. projSorbital_2.png 2. The pseudopotentials: ( Same Ga as in 1. ) and Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 PZ-NC-TM Don't give any virtual atom orbital projection. 3. The pseudopotentials from Pseudo Dojo webpage ONCVPSP, result in Fig. projSorbitalONCV.png The first band structure does not follow the orbital projection, while the third follows exactly. The calculations of a system without virtual atoms but real ones with the first set of pseudopotentials have a good match between orbital projection and band structure. Because of this, I already made many calculations with the first set of pseudopotentials, do you have any idea for what is the problem? The images location: https://drive.google.com/open?id=1c6fqBv17OKD42URlgdsHUbVQJXTxMQm4 Thank you very much, Joao Abreu PhD, Queen's University Belfast
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