The ABINIT Users Mailing List ( CLOSED )

[<michel.cote@umontreal.ca>]

Dear Thomas,

I recently did some calculations for GaAs and I had to generated a Ga pseudo 
with 3d electrons. I copy below my notes on this problem. I can send you the 
pseudo to your personal address, I don't want to fill everyone mailbox 
unnecessary.

Michel Côté

----------------

lattice parameter for GaAs
--------------------------

31ga.pspnc                TM pseudo (s,p, local=p) (from the Abinit web page)
31-Ga:tm.fhi              TM pseudo (s,p,d, local=p) (generated by me with 
fhi98pp)
31-Ga:tm_with_core.fhi    TM pseudo (s,p,d, local=p, with partial core) 
(generated by me with fhi98pp)
33as.pspnc                TM pseudo (s,p) (from the Abinit web page)
33-As:tm.fhi              TM pseudo (s,p,d, local=p) (generated by me with 
fhi98pp)

GaAs_tm_from_Abinit_web_page.out         Optimazation of the lattice 
parameter with pseudo 31ga.pspnc and 33
as.pspnc
GaAs_fhi_tm_Ga_with_core_As_no_core.out  Optimazation of the lattice 
parameter with pseudo 31-Ga:tm_with_cor
e.fhi and 33-As:tm.fhi

When I use the TM pseudopotentials of the Abinit web page for Ga and
As (31ga.pspnc, 33as.pspnc), I had a large error in the lattice
parameter (opt at 10.29726 a.u. compare with exp at 10.677 (Kittel),
3.6% error). I then notice that these peudo did not have a d
component. I generated new pseudopotentials with the code fhi98pp
including the d component (pseudo 31-Ga:tm.fhi and 33-As:tm.fhi). I
had some problems (ghost state) when I use the local d for ga so i put
both local at p. This improved the lattice to about 10.45. I then
included partial core charge for the Ga (31-Ga:tm_with_core.fhi). With
this pseudo and 33-As:tm.fhi for the As, the optizimed lattice is
10.56888 a.u. so the error now is 1.01% which is acceptable.

---------------------

*************************************************************** 
  Michel Cote                          tel: +1 (514) 343-5628     
  Professeur adjoint                   fax: +1 (514) 343-2071               
  Département de physique
  Université de Montréal
  C.P. 6128, succ. Centre-ville
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca
  Canada              http://carbone.pmc.umontreal.ca/~michel
***************************************************************
  
  
                          



> -----Message d'origine-----
> De : Thomas Maxisch [mailto:Thomas.Maxisch@epfl.ch]
> Envoyé : 2 octobre, 2002 09:37
> À : forum@abinit.org
> Objet : [abinit-forum] PP for Ga with 3d as valence
> 
> 
> Dear all,
> 
> Has anyone produced a (good, tested) Troullier-Martin 
> pseudopotential for 
> Ga with the 3d electrons as valence electrons? If this is the 
> case, please 
> let me know where I can find one.
> 
> BTW: Viewing that this and the In with the f-electrons as 
> valence are quite 
> standard and often used, it would be nice to put them on the 
> official homepage.
> 
> Thanks in advance,
> Thomas Maxisch
> 
> 
> 
> -- 
> ______________________________________________________________
> ____________
> Thomas Maxisch                          | Tel  : +41 (0) 21 693 45 16
> EPFL FSB-ITP                            | Fax  : +41 (0) 21 693 44 44
> PHB-Ecublens, CH-1015 Lausanne          | Email : 
> Thomas.Maxisch@epfl.ch
> ______________________________________________________________
> ____________
> 
>