Index of /~dhv/uspp/uspp-cur/Work/041-Nb/041-Nb-gpw-nsp-campos
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Nb_test_2.adat 29-Dec-2002 13:13 1k
Nb_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 Nb, including 2s and 2p semicore electrons (13 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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Nb_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
Nb_test_1.out:COMP: nlm all-elec pseudo diff
Nb_test_1.out:COMP: 400 -4.343059 -4.342993 -0.000066
Nb_test_1.out:COMP: 410 -2.588257 -2.588221 -0.000036
Nb_test_1.out:COMP: 420 -0.270053 -0.270055 0.000002
Nb_test_1.out:COMP: 500 -0.327635 -0.327628 -0.000007
Nb_test_1.out:COMP: 510 -0.108154 -0.108153 -0.000001
Nb_test_2.out:COMP: nlm all-elec pseudo diff
Nb_test_2.out:COMP: 400 -5.033213 -5.033308 0.000095
Nb_test_2.out:COMP: 410 -3.268065 -3.268143 0.000078
Nb_test_2.out:COMP: 420 -0.880646 -0.880641 -0.000005
Nb_test_2.out:COMP: 500 -0.801757 -0.801761 0.000004
Nb_test_2.out:COMP: 510 -0.503510 -0.503509 -0.000001
Nb_test_3.out:COMP: nlm all-elec pseudo diff
Nb_test_3.out:COMP: 400 -4.564134 -4.563973 -0.000161
Nb_test_3.out:COMP: 410 -2.810583 -2.810490 -0.000093
Nb_test_3.out:COMP: 420 -0.486655 -0.486662 0.000007
Nb_test_3.out:COMP: 500 -0.516935 -0.516922 -0.000013
Nb_test_3.out:COMP: 510 -0.269322 -0.269317 -0.000005
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Solid-state tests
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Name Ecut Sym a0 e0 B C44 C12 a01
Nb_us_pw91_13elec 28 FCC 4.2175 -1605.786 174.5 -49.8 252.2 4.202
Nb_us_pw91_13elec 28 BCC 3.3097 -1606.128 173.7 27.1 128.8 3.297
Nb_us_pw91_13elec 32 FCC 4.2174 -1605.821 164.5 -47.8 239.4 4.219
Nb_us_pw91_13elec 32 BCC 3.3093 -1606.165 169.3 26.5 125.6 3.310
Name Ecut Sym a0 e0 B C44 C12 a01
FLAPW_PW91 0 BCC 3.3077 0.000 167.0 0.0 0.0 0.000
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Nb/PW91/Nb_us_pw91_13elec.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Nb/PW91/Nb_us_pw91_13elec.pseudo.html