Index of /~dhv/uspp/uspp-cur/Work/081-Tl/081-Tl-ca-d-vgrp_ji

      Name                    Last modified       Size  Description


[DIR] Parent Directory        08-Aug-2002 20:40      -  
[TXT] Makefile                06-Aug-2002 11:21     3k  
[TXT] tl_ae_s2.adat           02-Aug-2002 10:20     1k  
[TXT] tl_ae_s2p1.adat         02-Aug-2002 10:19     1k  
[TXT] tl_ps.adat              06-Aug-2002 11:25     1k  
[TXT] tl_test_s2.adat         06-Aug-2002 11:26     1k  

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Author and contact information
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David Vanderbilt
dhv@physics.rutgers.edu
August 2002

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Introductory information
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Generated in neutral s2p1 configuration; semicore d shell included.

This Tl potential was generated recently by Jorge Iniguez.

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

Mostly for Tl in oxides where it is in the 1+ formal oxidation
state.

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Summary of atomic transferability tests
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There is a test for the s2 configuration in the distribution:

   nlm    all-elec      pseudo        diff

   520   -1.688778   -1.688695   -0.000083
   600   -1.226801   -1.226594   -0.000207

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

Nothing to report.

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Miscellaneous
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Nothing to report.