------------------------------
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.

This Ti potential was generated in the early 1990's by some member
of my group, probably D. King-Smith.  I believe it has been used
successfully in a number of studies of TiO2 and of perovskite
ferroelectrics.

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

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

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

There is a test for the s2d2 configuration in the distribution:

   nlm    all-elec      pseudo        diff

   300   -4.576045   -4.575601   -0.000444
   310   -2.850665   -2.849958   -0.000707
   400   -0.338098   -0.338064   -0.000034
   320   -0.328024   -0.328472    0.000448

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

** Report here any tests of the potential in molecular or solid-state
** environments.  Tests of bond length, lattice constant, bulk modulus,
** etc. as a function of plane-wave cutoff are especially useful.

Nothing to report.

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

** Guidelines or warnings about use.
** Relations to other submitted pseudopotentials.
** Etc.

Nothing to report.

