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Atompaw generated Ge error: Sphere grid data are inconsistent (rcut/=r(imax))

From: Pascal Rausch <rausch@physik.rwth-aachen.de>
To: forum@abinit.org
Subject: Atompaw generated Ge error: Sphere grid data are inconsistent (rcut/=r(imax))
Date: Mon, 16 Apr 2007 13:24:42 +0200

Hi,

I just generated a Germanium PAW, the input file is appended. Since the PAW is generated without any errors I assume it is ok. I am using atompaw2abinit without realspace optimitzation and the default grid. Even taking the Se LDA PAW from this http://www.wfu.edu/%7Enatalie/papers/pwpaw/periodictable/periodictable.html site results in the error.

psp7in: ERROR -
Sphere grid data are inconsistent (rcut/=r(imax)) !
Action: check your pseudopotential file.

leave_new : decision taken to exit ...

Any suggestions?

Pascal Rausch

Ge 32
GGA-PBE
4 4 3 0 0 0
4 1 2
0 0 0
c
c
c
v
c
c
v
v
2
2.0
n
n
n
VNCT
3 0
0

The errro of E_g for Si is so big betweeen the computational and experimental results., Hongyi Zhao, 04/15/2007
- AtomPaw, Pascal Rausch, 04/16/2007
  - Atompaw generated Ge error: Sphere grid data are inconsistent (rcut/=r(imax)), Pascal Rausch, 04/16/2007
    - Re: [abinit-forum] Atompaw generated Ge error: Sphere grid data are inconsistent (rcut/=r(imax)), Natalie Holzwarth, 04/17/2007
  - Re: [abinit-forum] AtomPaw, Guillaume Dumont, 04/16/2007
- <Possible follow-up(s)>
- Re: The errro of E_g for Si is so big betweeen the computational and experimental results., paul . boulanger, 04/15/2007