[Pw_forum] psuedo potentials for Bi and Te

[Eyvaz Isaev]

Hi Krishnan,

I have all you need in PBE. They gave pressure around
1GPa within experimental lattice parameters and, so,
seem to be reasonable. Besides, definitly, Be2Ti3 is a
semiconductor, but do not ask me about the bang gap.
If you can tell me about the macroscopic dielectric
constant, then I can decide whether post them to the
website or not. 

Bests,
Eyvaz.

--- 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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> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


       
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