Index of /~dhv/uspp/uspp-cur/Work/038-Sr/038-Sr-ca-sp-vgrp

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Makefile                10-Jul-2002 16:52     3k  
[TXT] sr_ae_s1.adat           10-Jul-2002 16:52     1k  
[TXT] sr_ae_s2.adat           10-Jul-2002 16:52     1k  
[TXT] sr_ps.adat              10-Jul-2002 16:52     1k  
[TXT] sr_test_s1.adat         10-Jul-2002 16:52     1k  

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

David Vanderbilt
dhv@physics.rutgers.edu
July 2002

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

Generated in neutral s2 configuration; semicore sp shells included.

This Sr 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 including those on SrTiO3.

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

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

Mostly for Sr in oxides where it is in the 2+ formal oxidation
state.  It should probably be OK for metallic Sr too, but I don't
think we ever tried it for that.

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

There is a test for the s1 configuration in the distribution:

   nlm    all-elec      pseudo        diff

   400   -3.477981   -3.477840   -0.000141
   410   -2.147436   -2.147419   -0.000017
   500   -0.631142   -0.631117   -0.000024

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

Nothing to report.

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

Nothing to report.