The ABINIT Users Mailing List ( CLOSED )

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

You made a mistake : the input file for Atompaw2Abinit is not "O" but 
"O.atomicdata" !!

Paul Fons a écrit :
>  Marc, let me start off by thanking you both for your hard work on the 
> paw code as well as your fast reply to my question.
>   I just built the newer version from the site you mentioned, e.g.  N. 
> Holzwarth's web page (http://www.wfu.edu/~natalie/papers/pwpaw/man.html) 
> and tried it with the O example (specifically gga-Vs).  atompaw seemed 
> to work without error, but now there seems to be a grid error that I am 
> not sure how to interpret.  Does this mean I have to edit the example O 
> input file and change the logarithmic grid?   The cutoff as I understand 
> it (Rc) for the O example is 1.4 Bohr.  How can I specify this to 
> atompaw when I build the pseudopotential?
>
>                         Paul
>
> [tachyon:examples/O/gga-Vs] paulfons% atompaw < O.atompaw.input 
>  >atompaw.log
> [tachyon:examples/O/gga-Vs] paulfons% less atompaw.log
> [tachyon:examples/O/gga-Vs] paulfons%
> [tachyon:examples/O/gga-Vs] paulfons% atompaw2abinit
> ========================================================
> ==   atompaw2abinit - v3.0.5:                         ==
> ==   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 atompaw datafile [(atom).atomicdata or (atom.exc).xml] ? O
> Output psp file name (for Abinit) [abinit.pawps] ?
>
> Do you want to improve non-local projector
> by using "Real Space Optimization" (King-Smith et al.) [n] ? y
> Real Space optim.: Ecut, Gamma/Gmax, Wl(error) [20.0, 2.0, .1E-02] ?
>
>
> Error in rdpawps1:
>    Radius for PAW spheres (RC)
>    must be equal to R(MESH_SIZE) !