Index of /~dhv/uspp/uspp-cur/Work/040-Zr/040-Zr-ca-sp-vgrp

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] zr_ps.adat              14-Jul-2002 22:19     1k  
[TXT] zr_ae_s2d1.adat         10-Jul-2002 10:35     1k  
[TXT] Makefile                10-Jul-2002 10:35     2k  

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

David Vanderbilt
dhv@physics.rutgers.edu
July 2002

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

Generated in +1 ionic s2d1 configuration; semicore sp shells included.

A Zr potential similar to this was generated in the early 1990's,
probably by D. King-Smith, using version a5.0.1.  However, it was
not successfully updated for a7.3.2 and subsequent versions until
just now (July 2002) by DV.  I did it by changing rinner to 0.9 and
this removed problems with negative densities, so constraints are not
needed.

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

Mostly for Zr in oxides where it is in the 4+ formal oxidation
state.  It should probably be OK for metallic Zr too, but I don't
think we ever tried it for that.

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Summary of atomic transferability tests
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Nothing to report.

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

Nothing to report.

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Miscellaneous
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Nothing to report.