developers:pseudos
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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