Index of /~dhv/uspp/uspp-cur/Work/048-Cd/048-Cd-gpw-campos
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Cd_ae_1.adat 29-Dec-2002 13:13 1k
Cd_ae_2.adat 29-Dec-2002 13:13 1k
Cd_ae_3.adat 29-Dec-2002 13:13 1k
Cd_ae_ref.adat 29-Dec-2002 13:13 1k
Cd_ps.adat 29-Dec-2002 13:13 1k
Cd_test_1.adat 29-Dec-2002 13:13 1k
Cd_test_2.adat 29-Dec-2002 13:13 1k
Cd_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 Cd, with 12 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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Cd_ps.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
Cd_ps.out:COMP: nlm all-elec pseudo diff
Cd_ps.out:COMP: 420 -0.866384 -0.866384 0.000000
Cd_ps.out:COMP: 500 -0.420962 -0.420964 0.000002
Cd_ps.out:COMP: 510 -0.091071 -0.091071 0.000000
Cd_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
Cd_test_1.out:COMP: nlm all-elec pseudo diff
Cd_test_1.out:COMP: 420 -0.941517 -0.941383 -0.000134
Cd_test_1.out:COMP: 500 -0.471414 -0.471468 0.000054
Cd_test_1.out:COMP: 510 -0.125009 -0.125019 0.000011
Cd_test_2.out:COMP: nlm all-elec pseudo diff
Cd_test_2.out:COMP: 420 -1.811087 -1.826266 0.015179
Cd_test_2.out:COMP: 500 -1.078679 -1.079203 0.000524
Cd_test_2.out:COMP: 510 -0.618557 -0.618312 -0.000245
Cd_test_3.out:COMP: nlm all-elec pseudo diff
Cd_test_3.out:COMP: 420 -1.137465 -1.144247 0.006782
Cd_test_3.out:COMP: 500 -0.553658 -0.553642 -0.000016
Cd_test_3.out:COMP: 510 -0.171265 -0.171117 -0.000149
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Solid-state tests
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c/a from the experimental value 2.98
Name Ecut Sym a0 e0 B C44 C12 a01
Cd_us_gga 22 HCP 3.0331 -1563.728 0.0 0.0 0.0 0.000
Cd_us_gga 22 FCC 4.4946 -1563.727 69.0 1.2 55.1 4.371
Cd_us_gga 22 BCC 3.6034 -1563.671 54.9 -7.9 62.7 3.489
Cd_us_gga 30 HCP 3.0334 -1563.774 0.0 0.0 0.0 0.000
Cd_us_gga 30 FCC 4.4961 -1563.773 43.1 -2.2 33.3 4.490
Cd_us_gga 30 BCC 3.6043 -1563.717 36.1 -10.5 40.7 3.598
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Cd/PW91/Cd_us_gga.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Cd/PW91/Cd_us_gga.pseudo.html