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Pseudopotential file formats for Norm-Conserving Pseudopotentials

The psp files consist of a number of header lines followed by the data on a radial grid. The three first lines of the header are common to all norm-conserving pseudopotential files that can be read by ABINIT. They are :\

   title  (single 80 character line)
   zatom, zion, pspdat
   pspcod, pspxc, lmax, lloc, mmax, r2well
   

The data may be located anywhere on the line as long as it is provided in the order indicated (it is read with free format). In the case of Si with lmax=2, the header may look like the following 10 lines:

Si  Fri Oct 08 11:18:59 1993
14.00000   4.00000    930920                zatom, zion, pspdat
  1    1    2    2      2001    .00050      pspcod,pspxc,lmax,lloc,mmax,r2well
  

Meaning :

   zatom is the atomic number of the atom (14 for Si)
   zion is the number of valence electrons (4 for Si)
   pspdat is a code revision date (930920 for this case)
   pspcod is the identifier for the pseudopotential format
   pspxc is an index showing the choice of exchange-correlation, coherent with the ABINIT nomenclature
   lmax is the highest angular momentum for which a pseudopotential
    is defined, which is also used for the local potential 
   lloc is the angular momentum used for the local potential
   mmax is the number of grid points 
   r2well is the prefactor of a harmonic well sometimes used to bind
    electrons which would otherwise be unbound in lda (usually 0.000)

At this point, differences might appear in the different file formats, that are described hereafter.

developers/pseudos.1502356809.txt.gz · Last modified: 2017/08/10 11:20 by Xavier Gonze