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