[Pw_forum] Enquiry about the Pseudopotential

[Giuseppe Mattioli]

Dear Kieran
You can use and mix different kinds of pseudopotential. But you should know why they are different, and this I'm afraid that you cannot learn by asking 
to the mailing list... However, non collinear calculations are not the best kind of calculation to start with for a newbie.
HTH
Giuseppe

On Monday, February 08, 2016 09:19:07 AM song kenan wrote:
> 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

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM), Italy    
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