Index of /~dhv/uspp/uspp-cur/Work/008-O/008-O-ca--vgrp

      Name                    Last modified       Size  Description


[DIR] Parent Directory        18-Jul-2002 21:11      -  
[TXT] Makefile                10-Jul-2002 16:51     3k  
[TXT] o_ae_s1p5.adat          10-Jul-2002 16:51     1k  
[TXT] o_ae_s2p4.adat          10-Jul-2002 16:51     1k  
[TXT] o_ps.adat               10-Jul-2002 16:51     1k  
[TXT] o_test_s1p5.adat        10-Jul-2002 16:51     1k  

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

David Vanderbilt
dhv@physics.rutgers.edu
July 2002

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

Generated in neutral s2p4 configuration.

This oxygen potential was generated in the early 1990's by some member
of my group, probably D. King-Smith.  I believe it has been used
successfully in a number of studies of perovskite ferroelectrics
and other oxides.

Thanks to Davide Ceresoli for help with installing this potential
in the library.

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

Probably OK for most oxides in normal conditions.

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

There is a test for the s1p5 configuration in the distribution:

   nlm    all-elec      pseudo        diff

   200   -1.775786   -1.774979   -0.000807
   210   -0.705671   -0.705510   -0.000161

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

Nothing to report.

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Miscellaneous
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Nothing to report.