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

 Name                    Last modified       Size  Description

 Parent Directory        10-Jul-2002 16:52      -  
 Makefile                10-Jul-2002 16:52     3k  
 ti_ae_s2d1.adat         10-Jul-2002 16:52     1k  
 ti_ae_s2d2.adat         10-Jul-2002 16:52     1k  
 ti_ps.adat              10-Jul-2002 16:52     1k  
 ti_test_s2d2.adat       17-Jul-2002 10:30     1k  

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

David Vanderbilt
dhv@physics.rutgers.edu
July 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 +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 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
-----------------

Nothing to report.

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

Nothing to report.