Dear All,
I am a new user of Quantum Espresso code. I have carbon, hydrogen and bismuth
atoms in my system and want to do the non-collinear calculation. Can I use
C.pbe-mt_fhi.UPF, H.pbe-kjpaw.UPF and Bi_MT_PBE.UPF as the pseudopotentials for
these three atoms when calculating the band structure? I check the
pseudopotential files and found the the following information.
For C.pbe-mt_fhi.UPF
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Origin: Abinit web site
Date: 08-Sep-2012 (PG)
Pseudopotential type: SL
Element: C
Functional: PBE
Suggested minimum cutoff for wavefunctions: 0. Ry
Suggested minimum cutoff for charge density: 0. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential: 2 0.0000
For H.pbe-kjpaw.UPF
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: "Lorenzo Paulatto" /[email protected]/
Generation date: 15Apr2008
Pseudopotential type: PAW
Element: H
Functional: SLA PW PBX PBC
Suggested minimum cutoff for wavefunctions: 46. Ry
Suggested minimum cutoff for charge density: 201. Ry
The Pseudo was generated with a Non-Relativistic Calculation
L component and cutoff radius for Local Potential: 1 0.7500
For Bi_MT_PBE.UPF
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous
Generation date: 5Mar2010
Pseudopotential type: NC
Element: Bi
Functional: PBE
Suggested minimum cutoff for wavefunctions: 27. Ry
Suggested minimum cutoff for charge density: 108. Ry
The Pseudo was generated with a Fully-Relativistic Calculation
L component and cutoff radius for Local Potential: 0 2.2000
Pseudopotential contains additional information for spin-orbit calculations.
The Bi pseudopotential is fully relativistic and the C one is scalar
relativistic; while H one is non relativistic. If I want to do the
non-collinear calculation of band structure for my system, would anyone please
give some suggestions on what pseudopotentials I should use for these atoms?
Thank you very much in advance.
Kind regards,
Kieran Song
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
