Index of /~dhv/uspp/uspp-cur/Work/020-Ca/020-Ca-ca-sp-vgrp
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Makefile 09-Aug-2002 13:32 3k
ca_ae_s1.adat 09-Aug-2002 13:32 1k
ca_ae_s2.adat 09-Aug-2002 13:32 1k
ca_ps.adat 09-Aug-2002 13:32 1k
ca_test_s2.adat 09-Aug-2002 13:32 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 +1 ionic s1 configuration; semicore sp shells included.
This Ca potential was generated by me in August 2002. It only
has a single p projector and a single d projector. Its quality
may thus be a little bit questionable; it should be tested carefully
before further use.
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Intended environment
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Mostly for Ca in oxides where it is in the 2+ formal oxidation
state.
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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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Nothing to report.