Index of /~dhv/uspp/uspp-cur/Work/056-Ba/056-Ba-gpw-nsp-campos
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Ba_ae_1.adat 29-Dec-2002 13:13 1k
Ba_ae_2.adat 29-Dec-2002 13:13 1k
Ba_ae_3.adat 29-Dec-2002 13:13 1k
Ba_ae_ref.adat 29-Dec-2002 13:13 1k
Ba_ps.adat 29-Dec-2002 13:13 1k
Ba_test_1.adat 29-Dec-2002 13:13 1k
Ba_test_2.adat 29-Dec-2002 13:13 1k
Ba_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 Ba, including 5s and 5p semicore electrons (10 valence electrons).
The pseudopotential have been genearted using 2 s, 2 p and 2 d 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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Ba_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
Ba_ps.out: nlm all-elec pseudo diff
Ba_ps.out: 500 -2.478960 -2.478960 0.000000
Ba_ps.out: 510 -1.379838 -1.379838 0.000000
Ba_ps.out: 520 -0.150743 -0.150743 0.000000
Ba_ps.out: 600 -0.239688 -0.239687 0.000000
Ba_ps.out: 610 -0.093269 -0.093268 -0.000001
Ba_test_1.out: comparison of all-electron and pseudo eigenvalues (Ry)
Ba_test_1.out: nlm all-elec pseudo diff
Ba_test_1.out: 500 -2.386532 -2.386650 0.000118
Ba_test_1.out: 510 -1.295129 -1.295127 -0.000002
Ba_test_1.out: 520 -0.101399 -0.101416 0.000016
Ba_test_1.out: 600 -0.206820 -0.206865 0.000045
Ba_test_1.out: 610 -0.075701 -0.075703 0.000002
Ba_test_2.out: comparison of all-electron and pseudo eigenvalues (Ry)
Ba_test_2.out: nlm all-elec pseudo diff
Ba_test_2.out: 500 -2.896668 -2.896100 -0.000568
Ba_test_2.out: 510 -1.794388 -1.793891 -0.000497
Ba_test_2.out: 520 -0.522247 -0.521967 -0.000281
Ba_test_2.out: 600 -0.558692 -0.558582 -0.000110
Ba_test_2.out: 610 -0.367769 -0.367651 -0.000118
Ba_test_3.out: comparison of all-electron and pseudo eigenvalues (Ry)
Ba_test_3.out: nlm all-elec pseudo diff
Ba_test_3.out: 500 -2.522492 -2.522389 -0.000104
Ba_test_3.out: 510 -1.422273 -1.422167 -0.000106
Ba_test_3.out: 520 -0.181600 -0.181550 -0.000050
Ba_test_3.out: 600 -0.262071 -0.262053 -0.000018
Ba_test_3.out: 610 -0.111828 -0.111817 -0.000011
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Solid-state tests
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Name Ecut Sym a0 e0 B C44 C12 a01
Ba_us_cc_pw91 19 FCC 6.2896 -1230.055 7.5 9.0 6.4 6.282
Ba_us_cc_pw91 19 BCC 4.9722 -1230.063 7.8 9.4 6.7 4.974
experiment 0 BCC 5.0200 0.000 0.0 0.0 0.0 0.000
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ba/PW91/Ba_us_cc_pw91.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ba/PW91/Ba_us_cc_pw91.pseudo.html