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

      Name                    Last modified       Size  Description

[DIR] Parent Directory 02-Dec-2006 10:48 - [DIR] 000-Ex/ 02-Dec-2006 12:25 - [DIR] 001-H/ 29-Dec-2002 13:11 - [DIR] 003-Li/ 29-Dec-2002 13:11 - [DIR] 005-B/ 29-Dec-2002 13:11 - [DIR] 006-C/ 29-Dec-2002 13:11 - [DIR] 007-N/ 29-Dec-2002 13:11 - [DIR] 008-O/ 18-Jul-2002 21:11 - [DIR] 009-F/ 29-Dec-2002 13:11 - [DIR] 011-Na/ 29-Dec-2002 13:11 - [DIR] 013-Al/ 29-Dec-2002 13:13 - [DIR] 014-Si/ 29-Dec-2002 13:13 - [DIR] 015-P/ 29-Dec-2002 13:13 - [DIR] 016-S/ 29-Dec-2002 13:13 - [DIR] 017-Cl/ 29-Dec-2002 13:13 - [DIR] 019-K/ 10-Jul-2002 16:51 - [DIR] 020-Ca/ 29-Dec-2002 13:13 - [DIR] 021-Sc/ 29-Dec-2002 13:13 - [DIR] 022-Ti/ 10-Jul-2002 16:52 - [DIR] 023-V/ 29-Dec-2002 13:13 - [DIR] 024-Cr/ 29-Dec-2002 13:13 - [DIR] 026-Fe/ 29-Dec-2002 13:13 - [DIR] 028-Ni/ 29-Dec-2002 13:13 - [DIR] 029-Cu/ 29-Dec-2002 13:13 - [DIR] 030-Zn/ 29-Dec-2002 13:13 - [DIR] 031-Ga/ 29-Dec-2002 13:13 - [DIR] 033-As/ 29-Dec-2002 13:13 - [DIR] 034-Se/ 10-Jul-2002 16:52 - [DIR] 038-Sr/ 29-Dec-2002 13:13 - [DIR] 039-Y/ 29-Dec-2002 13:13 - [DIR] 040-Zr/ 29-Dec-2002 13:13 - [DIR] 041-Nb/ 29-Dec-2002 13:13 - [DIR] 044-Ru/ 29-Dec-2002 13:13 - [DIR] 045-Rh/ 29-Dec-2002 13:13 - [DIR] 047-Ag/ 29-Dec-2002 13:13 - [DIR] 048-Cd/ 29-Dec-2002 13:13 - [DIR] 056-Ba/ 29-Dec-2002 13:13 - [DIR] 057-La/ 29-Dec-2002 13:13 - [DIR] 073-Ta/ 29-Dec-2002 13:13 - [DIR] 074-W/ 29-Dec-2002 13:13 - [DIR] 076-Os/ 29-Dec-2002 13:13 - [DIR] 077-Ir/ 29-Dec-2002 13:13 - [DIR] 078-Pt/ 29-Dec-2002 13:13 - [DIR] 079-Au/ 29-Dec-2002 13:13 - [DIR] 081-Tl/ 08-Aug-2002 20:40 - [DIR] 082-Pb/ 10-Jul-2002 16:52 - [DIR] 083-Bi/ 08-Aug-2002 20:40 - [TXT] DISCLAIMER 30-Dec-2001 17:27 1k [TXT] LAST-MODIFIED 29-Dec-2002 13:14 1k

This directory contains one subdirectory for each atom of the
periodic table for which pseudopotentials are available.

Please read the DISCLAIMER regarding the potentials in the library.

To find the potential of interest to you, move to the subdirectory
for the atom of interest.  Within each atom directory, there are
further subdirectories with a naming structure of the form

  nnn-Sy-xc-[nspdf]-label

where

  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     Ti Ceperley-Alder potential with semicore s and p
  008-O-gpbe--marz01    Oxygen PBE potential with no semicore states

Each subdirectory should contain a 'Makefile,' any needed *.adat files,
and a README file.  See example subdirectories and README file in the
000-Ex/ subdirectory.

					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
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