Index of /~dhv/uspp/uspp-736/Pot

      Name                    Last modified       Size  Description


[DIR] Parent Directory        02-Dec-2006 10:48      -  
[TXT] DISCLAIMER              30-Dec-2001 17:27     1k  

This directory contains a library of pseudopotential files that
have been generated by executing the program runatom.x on the
corresponding input datafiles in the Work/ directory.

Please read the DISCLAIMER regarding the potentials in the library.

The pseudopotential files (with filename extension .uspp) are
normally in unformatted (binary) form in the IEEE floating-point
representation.  See Doc/FORMAT for details.

The naming conventions are as follows.  For a pseudopotential
file of the form

  nnn-Sy-xc-[nspdf]-label.uspp

the fields have the following meanings:

  nnn-Sy is the atomic number and symbol

  xc is the type of exchange-correlation, which can be:

      ca   Ceperley-Alder
      wg   Wigner
      hl   Hedin-Lundquist
      gl   Gunnarson-Lundquist
      gbl  LDA (CA) + Becke88 + LYP GC xc
      gb   LDA (CA) + Becke88
      gbp  LDA (CA) + Becke88 + Perdew86 GC xc
      gpw  PW(91)
      gpbe PBE(96)

  [nspdf] is one or more of:

      n    Non-linear core correction included
      s    Semicore s shell included in valence
      p    Semicore p shell included in valence
      d    Semicore d shell included in valence
      f    Semicore f shell included in valence

  label is a unique label provided by the supplier of the potential

Examples:

  022-Ti-ca-sp-vgrp.uspp   Ti Ceperley-Alder potential with semicore s and p
  008-O-gpbe--marz01.uspp  Oxygen PBE potential with no semicore states

In addition, a file

  nnn-Sy-xc-[nspdf]-label.readme

is normally also present for each potential.  These are just copies
of the corresponding README files in the Work/ subdirectories.

					David Vanderbilt
					January 2002

------------------------------------------------------------------------
Prof. David Vanderbilt               Phone: (732) 445-2514
Department of Physics and Astronomy  Fax:   (732) 445-4400
Rutgers University                   Email:  dhv@physics.rutgers.edu
136 Frelinghuysen Road               http://www.physics.rutgers.edu/~dhv
Piscataway, NJ 08854-8019   USA
------------------------------------------------------------------------