Index of /~dhv/uspp/uspp-cur/Work/030-Zn/030-Zn-gpbe--bm

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Makefile                18-Jul-2002 21:09     2k  
[TXT] zn_ae_d10s2.adat        18-Jul-2002 21:09     1k  
[TXT] zn_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
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Generated in neutral d10s2 configuration.

Potential is optimized for a plane wave cut-off of 25 Ry and was generated
in November 2000.

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Intended environment
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Ionic 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
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ZnO in different crystal structures (E_pw = 25 Ry).
Oxygen potential used: 008-O-gpbe--vdb.

NaCl structure (B1):       lattice constant:    a = 8.203 bohr
                           bulk modulus:        B = 167 GPa

Zincblende structure (B3): lattice constant:    a = 8.752 bohr
                           bulk modulus:        B = 128 GPa

Wurtzite structure (B4):   lattice constant:    a = 6.213 bohr
                                                c = 10.034 bohr
                           internal coordinate: u = 0.3789
                           bulk modulus:        B = 128 GPa

Transition pressure (B1) <--> (B4): 11.9 GPa

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Miscellaneous
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Nothing to report.