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 ------------------------------------------------------------------------