The ABINIT Users Mailing List ( CLOSED )

[Paul Fons <paul-fons@aist.go.jp>]

 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) !

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