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Re: [abinit-forum] Fwd: Pseudopotential observation (fwd)

From: Sebastien Hamel <hamel2@llnl.gov>
To: forum@abinit.org
Subject: Re: [abinit-forum] Fwd: Pseudopotential observation (fwd)
Date: Wed, 31 May 2006 10:30:53 -0700
Organization: Lawrence Livermore National Laboratory

I included the xmgrace file for the silicon pseudo potential. results are similar for nitrogen. The input file used is at the bottom of this reply.

Matthieu Verstraete wrote:

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"

--
============================================
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
============================================

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#
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&

Fwd: Pseudopotential observation (fwd), Matthieu Verstraete, 05/31/2006
- RE: [abinit-forum] Fwd: Pseudopotential observation (fwd), Jean-Yves Raty, 05/31/2006
- Re: [abinit-forum] Fwd: Pseudopotential observation (fwd), Sebastien Hamel, 05/31/2006
  - Re: [abinit-forum] Fwd: Pseudopotential observation (fwd), Matthieu Verstraete, 05/31/2006
    - Re: [abinit-forum] Fwd: Pseudopotential observation (fwd), Sebastien Hamel, 05/31/2006
      - Re: [abinit-forum] Fwd: Pseudopotential observation (fwd), Martin Fuchs, 05/31/2006