Index of /~dhv/uspp/uspp-cur/Work/013-Al/013-Al-gpw-n-campos
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Al_ae_1.adat 29-Dec-2002 13:13 1k
Al_ae_2.adat 29-Dec-2002 13:13 1k
Al_ae_3.adat 29-Dec-2002 13:13 1k
Al_ae_ref.adat 29-Dec-2002 13:13 1k
Al_ps.adat 29-Dec-2002 13:13 1k
Al_test_1.adat 29-Dec-2002 13:13 1k
Al_test_2.adat 29-Dec-2002 13:13 1k
Al_test_3.adat 29-Dec-2002 13:13 1k
Makefile 29-Dec-2002 13:13 4k
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Author and contact information
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Lars Bruno Hansen
lhansen@fysik.dtu.dk
August 2002
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Introductory information
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PW91 pseudo-potential for Al, normconserving using 3 valence electrons.
The pseudopotential have been genearted using 1 s and 1 p nonlocal projectors,
and include nonlinear core correction.
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Intended environment
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Should be of generel use.
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Summary of atomic transferability tests
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Al_ps.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
Al_ps.out:COMP: nlm all-elec pseudo diff
Al_ps.out:COMP: 300 -0.572894 -0.572894 0.000001
Al_ps.out:COMP: 310 -0.201599 -0.201596 -0.000003
Al_test_1.out:COMP: nlm all-elec pseudo diff
Al_test_1.out:COMP: 300 -1.785378 -1.784518 -0.000860
Al_test_1.out:COMP: 310 -1.301363 -1.300554 -0.000808
Al_test_1.out:COMP: 320 -0.737749 -0.736584 -0.001165
Al_test_2.out:COMP: nlm all-elec pseudo diff
Al_test_2.out:COMP: 300 -0.572894 -0.572894 0.000001
Al_test_2.out:COMP: 310 -0.201599 -0.201596 -0.000003
Al_test_3.out:COMP: nlm all-elec pseudo diff
Al_test_3.out:COMP: 300 -1.147722 -1.146507 -0.001216
Al_test_3.out:COMP: 310 -0.716080 -0.715265 -0.000815
Al_test_3.out:COMP: 320 -0.269949 -0.269779 -0.000170
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Solid-state tests
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Name Ecut Sym a0 e0 B C44 C12 a01
Al_tm_gga 22 FCC 4.0366 -170.303 76.0 31.3 50.4 4.023
Al_tm_gga 22 BCC 3.2425 -170.192 66.1 7.1 85.2 3.226
Al_tm_gga 35 FCC 4.0324 -170.354 74.3 29.5 49.8 4.033
Al_tm_gga 35 BCC 3.2346 -170.240 63.7 7.5 82.2 3.234
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Al/PW91/Al_tm_gga.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Al/PW91/Al_tm_gga.pseudo.html