[Pw_forum] psuedo potentials for Bi and Te

[Nichols A. Romero]

Krishnan,

For anything beyond the 2nd row  + silicon, it is far better to generate
your own pseudopotential (PP) with your particular problem in mind. For
example, the Bi pseudopotential is designed for studying high pressure
phases so it is quite hard and requires a large cutoff. You may not need
such a PP for your application.

PWSCF accepts both norm-conserving (NC) and ultrasoft (US) PP. Paolo
Giannozzi has some good notes on generating the NC PP
http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf

Also please check out the Quantum Espresso wiki there might be more notes
there
about generation PP
thttp://www.quantum-espresso.org/wiki/index.php/Main_Page

Also, the OPIUM software package generates NC PP compatible with PWSCF.
There a good tutorial available
http://opium.sourceforge.net/

I very much encourage you to sit down for several days to read the papers
and work through some tutorials. Otherwise, you will be at the mercy of the
PP experts.

Good luck,
P.S. Do the any of the developers mind if I make a minor contribution to
http://www.quantum-espresso.org/wiki/index.php/Pseudopotentials
Just want to add some additional references for the NC PP.

On 8/22/07, mgkrishn at ncsu.edu <mgkrishn at ncsu.edu> wrote:
>
> Dear All,
>
> I am trying to get LDA - psuedo potential for Bi and/or PBE - psuedo
> potential for Te. I am trying to run PW for Bi2Te3 and following is what
> is available on pwscf. Does anyone have hese or send me guidance to
> generate compatible psueopotentials
>
> Thanks
>
> Krishnan
>
> Name: Bismuth
> Symbol: Bi
> Atomic number: 83
> Atomic configuration: [Xe+4f+5d] 6s2 6p2
> Atomic mass: 208.98038(2)
>
> Available pseudopotentials:
>
> Bi.pbe-d-mt.UPF   (details)
>
>         Perdew-Burke-Ernzerhof (PBE) exch-corr
>         semicore state d in valence
>         Martins-Troullier
>
>
> Name: Tellurium
> Symbol: Te
> Atomic number: 52
> Atomic configuration: [Kr+4d] 5s2 5p4
> Atomic mass: 127.60 (3)
>
> Available pseudopotentials:
>
> Te.pz-bhs.UPF   (details)
>
>         Perdew-Zunger (LDA) exch-corr
>         Bachelet-Hamann-Schlueter and derived
>
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>



-- 
Nichols A. Romero, Ph.D.
DoD User Productivity Enhancement and Technology Transfer (PET) Group
High Performance Technologies, Inc.
Reston, VA
443-567-8328 (C)
410-278-2692 (O)
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