Index of /~dhv/uspp/uspp-cur/Work/000-Ex/000-Ex-ca-sp-tests

      Name                    Last modified       Size  Description


[DIR] Parent Directory        02-Dec-2006 12:25      -  
[TXT] Makefile                10-Jul-2002 16:51     3k  
[TXT] ti_ae_s1d2.adat         10-Jul-2002 16:51     1k  
[TXT] ti_ae_s2d1.adat         10-Jul-2002 16:51     1k  
[TXT] ti_ae_s2d2.adat         10-Jul-2002 16:51     1k  
[TXT] ti_ps.adat              10-Jul-2002 16:51     1k  
[TXT] ti_test_s1d2.adat       10-Jul-2002 16:51     1k  
[TXT] ti_test_s2d2.adat       10-Jul-2002 16:51     1k  

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

David Vanderbilt
dhv@physics.rutgers.edu
July 2002

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

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

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

There are two tests, one for the s2d2 configuration:

   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

and one for the s1d2 configuration:

   nlm    all-elec      pseudo        diff

   300   -5.117535   -5.116927   -0.000608
   310   -3.392134   -3.391234   -0.000900
   400   -0.779126   -0.779036   -0.000090
   320   -0.855574   -0.856082    0.000508

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

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

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

Nothing to report.