Index of /~dhv/uspp/uspp-cur/Work/026-Fe/026-Fe-gpbe-sp-bm

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Makefile                18-Jul-2002 21:09     2k  
[TXT] fe_ae_d6.5s1.adat       18-Jul-2002 21:09     1k  
[TXT] fe_ps.adat              18-Jul-2002 21:09     1k  

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Author and contact information
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Bernd Meyer
bernd.meyer@theochem.ruhr-uni-bochum.de
July 2002

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

Generated in partially ionized configuration 3d6.5 4s1 4p0.

Potential is optimized for a plane wave cut-off of 25 Ry and was generated
in April 2002 together with the sulfur potential:

016-S-gpbe--bm

No tests for spin polarized configurations were made.

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

Ionic compounds, but should be pretty general, I suppose.

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

Nothing to report.

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

FeS, pyrite structure (E_pw = 25 Ry):

lattice constant:    a = 10.226 bohr
internal coordinate: u = 0.3829
bulk modulus:        B = 157 GPa

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Miscellaneous
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Nothing to report.