Index of /~dhv/uspp/uspp-cur/Work/082-Pb/082-Pb-ca-d-vgrp

 Name                    Last modified       Size  Description

 Parent Directory        10-Jul-2002 16:52      -  
 History/                10-Jul-2002 16:52      -  
 Makefile                10-Jul-2002 16:52     3k  
 pb_ae_s2p1.adat         10-Jul-2002 16:52     1k  
 pb_ae_s2p2.adat         10-Jul-2002 16:52     1k  
 pb_ps.adat              10-Jul-2002 16:52     2k  
 pb_test_s2p1.adat       10-Jul-2002 16:52     1k  

------------------------------
Author and contact information
------------------------------

Alberto Garcia 
(based on work by Dominic-King-Smith)
wdpgaara@lg.ehu.es
March 2002

------------------------
Introductory information
------------------------

Generated in neutral s2p2 configuration; semicore d shell included.

This Pb potential was generated in the early 1990s by Dominic
King-Smith.  It has been used successfully in a number of studies of
perovskite ferroelectrics, including tests of stability of PbTiO3, and
for the determination of phonon frequencies in PbO.

--------------------
Intended environment
--------------------

It seems to perform adequately in perovskite oxides and in PbO (in
which it exhibits a "lone pair" electronic configuration).

---------------------------------------
Summary of atomic transferability tests
---------------------------------------

There is a test for the s2p1 configuration in the distribution:

   nlm    all-elec      pseudo        diff

   520   -2.133314   -2.133383    0.000068
   600   -1.439974   -1.439754   -0.000219
   610   -0.746257   -0.746126   -0.000132

-----------------
Solid-state tests
-----------------

This pseudopotential was tested (together with those of Ti and O)
and found to perform adequately for PbTiO3 at a cutoff of 25 ryd.

-------------
Miscellaneous
-------------

See History directory for the original DKS files.