Index of /~dhv/uspp/uspp-736/Work/021-Sc/021-Sc-ca-sp-vgrp

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Makefile                08-Aug-2002 20:39     3k  
[TXT] sc_ae_s1d1.adat         08-Aug-2002 20:39     1k  
[TXT] sc_ae_s2.adat           08-Aug-2002 20:39     1k  
[TXT] sc_ps.adat              08-Aug-2002 20:39     1k  
[TXT] sc_test_s1d1.adat       08-Aug-2002 20:39     1k  

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

David Vanderbilt
dhv@physics.rutgers.edu
July 2002

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

Generated in +1 ionic s2 configuration; semicore sp shells included.

Modified version of a potential generated by me personally in 1999.

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

Mostly for Sc in oxides where it is in the 3+ formal oxidation
state.

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

There is a test for the s1d1 configuration in the distribution:

   nlm    all-elec      pseudo        diff

   300   -4.541304   -4.540781   -0.000523
   310   -2.986543   -2.985920   -0.000623
   400   -0.732001   -0.731900   -0.000101
   320   -0.751790   -0.752484    0.000694

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

Nothing to report.

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Miscellaneous
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Nothing to report.