Index of /~dhv/uspp/uspp-cur/Work/007-N/007-N-gpbe--bm
Name Last modified Size Description
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Parent Directory 29-Dec-2002 13:11 -
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Makefile 18-Jul-2002 21:09 2k
n_ae_s2p3.adat 18-Jul-2002 21:09 1k
n_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 s2p3 configuration.
Potential is optimized for a plane wave cut-off of 25 Ry and was generated
in July 2001. It is part of a set of potentials intended for calculations
on small (organic) molecules:
001-H-gpbe--bm
006-C-gpbe--bm
007-N-gpbe--bm
008-O-gpbe--bm
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Intended environment
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Covalent bonded molecules with short bond distances. For nitrides it
should be possible to increase the wave function cut-off radius.
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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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Nothing to report.
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Miscellaneous
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N2 molecule:
E_pw [Ry] d_N2 [bohr] f [1/cm] E0 [eV]
25.0 2.097 2372 -9.67
30.0 2.098 2388 -9.86
40.0 2.097 2385 -9.91
50.0 2.096 2376 -10.02
NH3 molecule:
E_pw [Ry] d_NH [bohr] angle(HNH) D [e*bohr]
25.0 1.937 106.3 0.589
30.0 1.935 106.4 0.589
40.0 1.935 106.4 0.589
50.0 1.934 106.4 0.590
HCN molecule:
E_pw [Ry] d_CN [bohr] d_CH [bohr] D [e*bohr]
25.0 2.195 2.036 1.170
30.0 2.194 2.033 1.171
40.0 2.194 2.033 1.171
50.0 2.193 2.033 1.172