Index of /~dhv/uspp/uspp-cur/Work/029-Cu/029-Cu-gpbe-n-bm

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Makefile                18-Jul-2002 21:09     2k  
[TXT] cu_ae_d9.5s1p0.5.adat   18-Jul-2002 21:09     1k  
[TXT] cu_ps.adat              18-Jul-2002 21:09     1k  

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

Bernd Meyer
bernd.meyer@theochem.ruhr-uni-bochum.de
July 2002

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

Generated in neutral 3d9.5 4s1 4p0.5 configuration.

Potential is optimized for a plane wave cut-off of 25 Ry and was generated
in January 2002.

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

Small clusters, but should be pretty general, I suppose.

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

Nothing to report.

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

Nothing to report.

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

Cu2 dimer:

E_pw [Ry]   d_Cu2 [bohr]   f [1/cm]   E0 [eV]
 25.0         4.1864         272.1     -2.27
 30.0         4.1863         272.2     -2.27
 40.0         4.1864         272.2     -2.28
 50.0         4.1865         272.1     -2.28


Cu4 cluster (E_pw = 25 Ry):
                              dE [eV]   d_bond [bohr]
planar, rhombus:               0.00     4.275 / 4.478
planar,quadratic (unstable):   1.03     4.372
linear chain:                  1.26     4.244 / 4.432
tetrahedral (unstable):        1.26     4.511


Cu6 cluster (E_pw = 25 Ry):
                              dE [eV]   d_bond [bohr]
planar, D3h:                   0.00     4.423 / 4.544
3-dim, C5v:                    0.15     4.405 / 4.606
3-dim, C2v:                    0.26     4.364 / 4.480 / 4.501 / 4.639 / 4.681
octaeder (unstable):           0.84     4.562
linear chain:                  3.44     4.251 / 4.307 / 4.415