The ABINIT Users Mailing List ( CLOSED )

[Marc Torrent <marc.torrent@cea.fr>]

Dear Paul,
The web page concerning atompaw on abinit's site will soon be updated 
(with a new and better version).
You can download the new version of Atompaw and Atompaw2Abinit on N. 
Holzwarth's web page (http://www.wfu.edu/~natalie/papers/pwpaw/man.html).
The format of the input file has sightly changed but there are lot of 
examples in the provided tarball.
Try the new version... and see if your problem still remains.

Marc


Paul Fons a écrit :
>   I have been working through N. A. W. Holzwarth's AtomPAW generator 
> example ( 
> http://www.abinit.org/PAW/AtomPAW2Abinit-Manual-html/HolzwarthPAW.htm) 
> for Fe to see if I understand things correctly.  I used the latest 
> version of atompaw2abint (from 
> http://www.wfu.edu/~natalie/papers/pwpaw/071206atompaw.tar.gz).   I also 
> used the atompaw in the directory loggridatompaw to compile atompaw.
>
> Using the (O) input in the example shown on the abinit webpage 
> (http://www.abinit.org/PAW/AtomPAW2Abinit-Manual-html/HolzwarthPAW.htm) 
> I get an error that states that the exchange and correlation functional 
> does not exist.  As this is the example, I am a little confused about 
> how to proceed from here.  Any suggestions?
>
>
>
> [tachyon:loggridatompaw/test/O] paulfons% atompaw <O.input >/dev/null
>
>   the code runs normally with the last few lines
>
>
>      SCFPAW converged in  29  iterations -- delta =   
> 4.721069499117223E-009
>
>       PAW results for new configuration
>         1    2    0  1.0000000E+00 -1.7760237E+00
>         2    2    1  5.0000000E+00 -7.0573093E-01
>     evale from matrix elements -3.90730450081254100E+01
>     Enter 0 to end program
>     Enter 1 to run SCFPAW
>
> Here I run atom2paw2  (built from the abinit website version).
>
> [tachyon:loggridatompaw/test/O] paulfons% atompaw2abinit
> ========================================================
> ==   atompaw2abinit - v1.5.3:                         ==
> ==   Converts a PAW pseudopotential file generated    ==
> ==   by "atompaw" code (from N. Holzwarth)            ==
> ==   into a PAW atomic data file readable             ==
> ==   by Abinit (v4.6.1+)                              ==
> ==                                                    ==
> ==   "atompaw" can be found at:  http://pwpaw.wfu.edu ==
> ========================================================
>
> Input atomicdata file name (from atompaw) [atomicdata] ? O
> Input densities file name (from atompaw) [density] ?
> Input potentials file name (from atompaw) [potential] ?
> Output psp file name (for Abinit) [abinit.pawps] ?
>
> Do you want to transfer atomic data from AtomPAW
> on a (reduced) logarithmic grid    (recommended) [y] ?
> Logarithmic grid: Number of pts, logarithmic step [350, 0.035] ?
>
> Do you want to improve non-local projector
> by using "Real Space Optimization" (King-Smith et al.) [y] ?
> Real Space optim.: Ecut, Gamma/Gmax, Wl(error) [20.0, 2.0, .1E-02] ?
>
> Big Pb: exchange and correlation
>          fonctionnal does not exist !