Index of /~dhv/uspp/uspp-cur/Work/026-Fe/026-Fe-gpw-n-campos
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Fe_ae_1.adat 29-Dec-2002 13:13 1k
Fe_ae_2.adat 29-Dec-2002 13:13 1k
Fe_ae_3.adat 29-Dec-2002 13:13 1k
Fe_ae_ref.adat 29-Dec-2002 13:13 1k
Fe_ps.adat 29-Dec-2002 13:13 1k
Fe_test_1.adat 29-Dec-2002 13:13 1k
Fe_test_2.adat 29-Dec-2002 13:13 1k
Fe_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 Fe, 8 valence electrons.
The pseudopotential have been genearted using 2 d and 1s nonlocal projectors,
and include nonlinear core correction, rc = 0.7
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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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Fe_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
Fe_ps.out: nlm all-elec pseudo diff
Fe_ps.out: 320 -0.680539 -0.680540 0.000001
Fe_ps.out: 400 -0.471646 -0.471646 0.000001
Fe_ps.out: 410 -0.157964 -0.157964 -0.000001
Fe_test_1.out: nlm all-elec pseudo diff
Fe_test_1.out: 320 -0.735173 -0.734311 -0.000863
Fe_test_1.out: 400 -0.504325 -0.504605 0.000280
Fe_test_1.out: 410 -0.182658 -0.182696 0.000038
Fe_test_2.out: nlm all-elec pseudo diff
Fe_test_2.out: 320 -1.042441 -1.101789 0.059348
Fe_test_2.out: 400 -0.554643 -0.551367 -0.003276
Fe_test_2.out: 410 -0.195622 -0.192719 -0.002903
Fe_test_3.out: nlm all-elec pseudo diff
Fe_test_3.out: 320 -1.295618 -1.201710 -0.093908
Fe_test_3.out: 400 -0.892892 -0.928060 0.035168
Fe_test_3.out: 410 -0.534896 -0.557424 0.022528
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Solid-state tests
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Name Ecut Sym a0 e0 M (Bohr magn.)
Fe_us_gga_d2.1.8_7.3.4 26 FCC 3.4695 -832.212
Fe_us_gga_d2.1.8_7.3.4 26 BCC 2.8596 -832.439 2.36
Fe_us_gga_d2.1.8_7.3.4 35 FCC 3.4692 -832.227
Fe_us_gga_d2.1.8_7.3.4 35 BCC 2.8594 -832.454 2.36
See also Journal of Catalysis 182, 479-488 (1999).
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Fe/PW91/Fe_us_gga_d2.1.8_7.3.4.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Fe/PW91/Fe_us_gga_d2.1.8_7.3.4.pseudo.html