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["Jean-Yves Raty" <jyraty@ulg.ac.be>]

Hello everyone,

Just for information, I had the same issue with the Ge fhi .ini file from
the website.
Actually, with this .ini, one gets from fhipp98 a bound d state that is a
fraction of eV lower than the p !

It seems to work fine in abinit calculations though.

Jean-Yves Raty

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FNRS-Universite de Liege
Tel : + 32-4-3663747
Institut de Physique B5
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Email : jyraty@ulg.ac.be
Belgique
  

-----Original Message-----
From: Matthieu Verstraete [mailto:mjv500@york.ac.uk] 
Sent: Wednesday, May 31, 2006 11:51 AM
To: forum@abinit.org
Subject: [abinit-forum] Fwd: Pseudopotential observation (fwd)



> From: Sebastien Hamel <hamel2@llnl.gov>
> Date: Wed 31 May 2006 01:09:16 GMT+02:00
> To: gonze@pcpm.ucl.ac.be
> Subject: Pseudopotential observation
>
> Dear Pr. Gonze,
>
> I noticed that the PBE FHI pseudopotentials from the abinit website 
> have a smoothed d channel (at least in the N and Si case). Using the 
> most recent fhi98pp code, I can't reproduce this with the inputs 
> provided on the same abinit web page.
>
> The surprising thing is that while the pseudo-wavefunctions differ 
> (the fhi98pp one is unbound and the abinit-fhi one is bound), the 
> potentials agree.
Strange. The version of fhi98pp I used was from 2000, and I used it while 
Martin Fuchs (the original author himself) was with us. I added output 
routines later (after generating the psps on the web site) but never 
touched anything else in the code. So it's the pseudopotentials or the 
pseudowavefunctions that differ? Could you send a jpeg or something light 
with the comparison of the xmgr files?

>
> Now, as long as the d channel is taken as local, the calculations done 
> with either potential file should be similar.
>
> And so my question is:  Was anything done to smooth out this d channel 
> ?
Nope, not that I know of. But the fhipp code you have now may be updated 
from the version I had. The web site does not sport the actual ini files 
(fairly trivial but quoted below).

Matthieu

> --
> ============================================
> Sebastien Hamel, PhD
> Lawrence Livermore National Laboratory
> Physics & Advanced Technologies / H-Division
> Bldg. 211, Rm. 214, L-415
> Phone: (925) 423-8048
> Fax:  (925) 422-6594 ============================================
>
>
>

N:
7.00 1 2 6 0.00 : z nc nv
     1  0   2.00      : n  l   f
     2  0   2.00
     2  1   3.00
3 "t"                  : lmax  s_pp_def
0 0.0 0 "t"
1 0.0 0 "t"
2 0.0 0 "t"
3 0.0 0.01 "t"


Si:
14.00 3 2 6 0.00 : z nc nv
     1  0   2.00      : n  l   f
     2  0   2.00
     2  1   6.00
     3  0   2.00
     3  1   2.00
3 "t"                  : lmax  s_pp_def
0 0.0 0 "t"
1 0.0 0 "t"
2 0.0 0 "t"
3 0.0 0.01 "t"