Index of /~dhv/uspp/uspp-736/Work/021-Sc/021-Sc-gpw-nsp-campos
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Parent Directory 29-Dec-2002 13:13 -
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Makefile 29-Dec-2002 13:13 4k
Sc_ae_1.adat 29-Dec-2002 13:13 1k
Sc_ae_2.adat 29-Dec-2002 13:13 1k
Sc_ae_3.adat 29-Dec-2002 13:13 1k
Sc_ae_ref.adat 29-Dec-2002 13:13 1k
Sc_ps.adat 29-Dec-2002 13:13 1k
Sc_test_1.adat 29-Dec-2002 13:13 1k
Sc_test_2.adat 29-Dec-2002 13:13 1k
Sc_test_3.adat 29-Dec-2002 13:13 1k
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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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Perdew-Wang 91 GGA pseudo-potential for SC, including 2s and 2p semicore electrons (11 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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Sc_test_1.out: comparison of all-electron and pseudo eigenvalues (Ry)
Sc_test_1.out: nlm all-elec pseudo diff
Sc_test_1.out: 300 -3.832347 -3.831566 -0.000781
Sc_test_1.out: 310 -2.272296 -2.271398 -0.000897
Sc_test_1.out: 400 -0.263601 -0.263632 0.000031
Sc_test_1.out: 320 -0.103284 -0.103330 0.000047
Sc_test_2.out: nlm all-elec pseudo diff
Sc_test_2.out: 300 -4.562040 -4.561876 -0.000164
Sc_test_2.out: 310 -2.990255 -2.990053 -0.000201
Sc_test_2.out: 400 -0.717477 -0.717473 -0.000005
Sc_test_2.out: 320 -0.737777 -0.737767 -0.000010
Sc_test_3.out: nlm all-elec pseudo diff
Sc_test_3.out: 300 -3.919294 -3.918816 -0.000478
Sc_test_3.out: 310 -2.354450 -2.353908 -0.000541
Sc_test_3.out: 400 -0.281773 -0.281787 0.000013
Sc_test_3.out: 320 -0.156659 -0.156670 0.000011
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Solid-state tests
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Name Ecut Sym a(bohr) e0 (eV) B C44 C12 a01(from stress)
Sc_us_cc_pw91 22 HCP 3.2904 -1284.273 0.0 0.0 0.0 0.000
Sc_us_cc_pw91 22 FCC 4.6154 -1284.223 55.9 40.7 49.1 4.554
Sc_us_cc_pw91 22 BCC 3.6735 -1284.172 56.1 36.3 56.1 3.621
Sc_us_cc_pw91 37 HCP 3.2885 -1284.357 0.0 0.0 0.0 0.000
Sc_us_cc_pw91 37 FCC 4.6128 -1284.307 51.1 38.6 44.1 4.619
Sc_us_cc_pw91 37 BCC 3.6716 -1284.258 52.9 35.3 52.5 3.672
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Sc/PW91/Sc_us_cc_pw91.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Sc/PW91/Sc_us_cc_pw91.pseudo.html