[Pw_forum] Enquiry about the Pseudopotential

[song kenan]

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" /paulatto at sissa.it/
    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
 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160208/f656d845/attachment.html>