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

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Makefile                06-Aug-2002 11:16     3k  
[TXT] sc_ae_s2.adat           03-Jun-2002 11:28     1k  
[TXT] sc_ae_s2d1.adat         03-Jun-2002 11:20     1k  
[TXT] sc_ps.adat              06-Aug-2002 11:27     1k  
[TXT] sc_test_s2d1.adat       06-Aug-2002 11:15     1k  

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

David Vanderbilt
dhv@physics.rutgers.edu
August 2002

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

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

This Sc potential was generated recently by Jorge Iniguez.

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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 s2d1 configuration in the distribution:

   nlm    all-elec      pseudo        diff

   300   -4.020770   -4.020575   -0.000195
   310   -2.466707   -2.466214   -0.000493
   400   -0.315910   -0.315860   -0.000050
   320   -0.251742   -0.252060    0.000318

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

Nothing to report.

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Miscellaneous
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Nothing to report.