[QE-users] Virtual atom projected band structure problem

[Joao Abreu]

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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