Index of /~dhv/uspp/uspp-cur/Work/022-Ti/022-Ti-ca-sp-vgrp_alt

      Name                    Last modified       Size  Description


[DIR] Parent Directory        10-Jul-2002 16:52      -  
[TXT] Makefile                10-Jul-2002 16:52     3k  
[TXT] ti_ae_s2d1.adat         10-Jul-2002 16:52     1k  
[TXT] ti_ae_s2d2.adat         10-Jul-2002 16:52     1k  
[TXT] ti_ps.adat              10-Jul-2002 16:52     1k  
[TXT] ti_test_s2d1.adat       10-Jul-2002 16:52     1k  

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

David Vanderbilt
dhv@physics.rutgers.edu
January 2002

**************************************************************
Warning:

   Due to an oversight, the Ti potential included in distribution
   uspp-733 was not precisely the intended one.
   
   The potential `022-Ti-ca-sp-vgrp' in uspp-733 has been renamed
   `022-Ti-ca-sp-vgrp_alt' in uspp-734 and subsequent versions;
   it is generated in the neutral configuration.
   
   The potential `022-Ti-ca-sp-vgrp' in uspp-734 and subsequent
   versions is the intended one: it is generated in the +1 ionic
   configuration.

   DV 7/10/02
**************************************************************

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

Generated in neutral s2d2 configuration; semicore sp shells included.

See warning above.  I think this potential may be of almost equal
quality to the one generated in the ionic configuration, but it
has not been extensively tested.

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

See warning above.

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

There is a test for the s2d1 configuration in the distribution.

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

Nothing to report.

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Miscellaneous
-------------

Nothing to report.