Index of /~dhv/uspp/uspp-cur/Work/039-Y/039-Y-ca-sp-vgrp_ji

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Makefile                16-Jul-2002 22:42     3k  
[TXT] y_ae_s2.adat            03-Jul-2002 11:27     1k  
[TXT] y_ae_s2d1.adat          03-Jul-2002 11:43     1k  
[TXT] y_ps.adat               06-Aug-2002 11:12     1k  
[TXT] y_test_s2d1.adat        06-Aug-2002 11:12     1k  

------------------------------
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 Y potential was generated recently by Jorge Iniguez.

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

Mostly for Y 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

   400   -3.527109   -3.526591   -0.000519
   410   -2.053680   -2.053791    0.000111
   500   -0.311238   -0.311136   -0.000102
   420   -0.194514   -0.194818    0.000304

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

Nothing to report.

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Miscellaneous
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Nothing to report.