The ABINIT Users Mailing List ( CLOSED )

[Michel Côté <michel.cote@umontreal.ca>]

Title: Re: [abinit-forum] Pseudopotential Description

Dear Jun Hee,

Have a look at the info files in the directory doc/psp_infos of the latest abinit distribution, they content all the informations about pseudopotentials used in the code.

Michel


Le 23/10/06 08:20, « jjjun97@korea.com » <jjjun97@korea.com> a écrit :

> Hi, abinit user?
> This is oxygen pseudopotential header.
>
> Compromise psp for oxygen with rc=1.5 ec=25 double reference
> 8.000 6.000 980710 zatom,zion,pspdat
> 5 3 1 1 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
> 0.999999999999999955E-06 0.307523885541775704E-01 1 r1,al, pspso
> 0 0 0 2 1.49157651759552068 l,e99.0,e99.9,nproj,rcpsp
> 0 0 0 0 rms,ekb1,ekb2,epsatm
> 1 0 0 0 1.49157651759552068 l,e99.0,e99.9,nproj,rcpsp
> 0 0 0 0 rms,ekb1,ekb2,epsatm
> 0 0 0 rchrg,fchrg,qchrg
> 0 = l
> -6.2921423009631701E+00 -6.2921423009628246E+00 -6.2921423009624577E+00
> -6.2921423009620687E+00 -6.2921423009616531E+00 -6.2921423009612116E+00
> -6.2921423009607418E+00 -6.2921423009602435E+00 -6.2921423009597133E+00
> -6.2921423009591493E+00 -6.2921423009585498E+00 -6.2921423009579112E+00
> -6.2921423009572326E+00 -6.2921423009565123E+00 -6.2921423009557449E+00
> -6.2921423009549287E+00 -6.2921423009540609E+00 -6.2921423009531381E+00
> -6.2921423009521575E+00 -6.2921423009511139E+00 -6.2921423009500028E+00
> -6.2921423009488233E+00 -6.2921423009475683E+00 -6.2921423009462343E+00
> -6.2921423009448150E+00 -6.2921423009433060E+00 -6.2921423009417001E+00
> -6.2921423009399948E+00 -6.2921423009381794E+00 -6.2921423009362503E+00
> .
> .
> .
>
> Can you explain header file and number below the header?
>
> From Jun Hee Lee in Seoul Nationa Univ., Korea


-- 
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  Michel Cote                          tel: +1 (514) 343-5628     
  Professeur agrégé                   fax: +1 (514) 343-2071               
  Département de physique 
  Université de Montréal 
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  Canada                   www.phys.umontreal.ca/~michel_cote 
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