Index of /~dhv/uspp/uspp-736/Work/016-S/016-S-gpbe--bm

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Makefile                18-Jul-2002 21:09     2k  
[TXT] s_ae_s2p4.adat          18-Jul-2002 21:09     1k  
[TXT] s_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 neutral s2p4 configuration. Projectors for
the d-channel are included.

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

026-Fe-gpbe-sp-bm

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Intended environment
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Sulfide compounds, but should be pretty general, I suppose.

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Summary of atomic transferability tests
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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.