Index of /~dhv/uspp/uspp-cur/Work/083-Bi/083-Bi-ca-d-vgrp_ji
Name Last modified Size Description
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Parent Directory 08-Aug-2002 20:40 -
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Makefile 06-Aug-2002 15:40 3k
bi_ae_s2p2.adat 25-Jun-2002 10:39 1k
bi_ae_s2p3.adat 03-Jul-2002 11:15 1k
bi_ps.adat 06-Aug-2002 15:39 1k
bi_test_s2p2.adat 06-Aug-2002 15:39 1k
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Author and contact information
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David Vanderbilt
dhv@physics.rutgers.edu
August 2002
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Introductory information
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Generated in neutral s2p3 configuration; semicore d shell included.
This Bi potential was generated recently by Jorge Iniguez.
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Intended environment
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Mostly for Bi in oxides where it is in the 3+ formal oxidation
state.
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Summary of atomic transferability tests
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There is a test for the s2p2 configuration in the distribution:
nlm all-elec pseudo diff
520 -2.597177 -2.597534 0.000357
600 -1.650275 -1.650118 -0.000156
610 -0.861308 -0.861225 -0.000083
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Solid-state tests
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Nothing to report.
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Miscellaneous
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Nothing to report.