Index of /~dhv/uspp/uspp-cur/Work/003-Li/003-Li-gpw-n-campos
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Li_ae_1.adat 29-Dec-2002 13:11 1k
Li_ae_2.adat 29-Dec-2002 13:11 1k
Li_ae_3.adat 29-Dec-2002 13:11 1k
Li_ae_ref.adat 29-Dec-2002 13:11 1k
Li_ps.adat 29-Dec-2002 13:11 1k
Li_test_1.adat 29-Dec-2002 13:11 1k
Li_test_2.adat 29-Dec-2002 13:11 1k
Li_test_3.adat 29-Dec-2002 13:11 1k
Makefile 29-Dec-2002 13:11 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 Li, 1 valence electron.
The pseudopotential have been genearted using 2 s 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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Li_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
Li_ps.out: nlm all-elec pseudo diff
Li_ps.out: 200 -0.212278 -0.212278 0.000001
Li_ps.out: 210 -0.081677 -0.081677 0.000000
Li_test_1.out: nlm all-elec pseudo diff
Li_test_1.out: 200 -0.212278 -0.212278 0.000001
Li_test_1.out: 210 -0.081677 -0.081677 0.000000
Li_test_2.out: nlm all-elec pseudo diff
Li_test_2.out: 200 -0.393408 -0.391358 -0.002050
Li_test_2.out: 210 -0.246956 -0.246771 -0.000185
Li_test_3.out: nlm all-elec pseudo diff
Li_test_3.out: 200 -0.231618 -0.230409 -0.001209
Li_test_3.out: 210 -0.099947 -0.099511 -0.000437
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Solid-state tests
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Name Ecut Sym a0 e0 B C44 C12 a01
Li_us_cc 19 FCC 4.4741 -24.814 12.5 10.9 11.5 4.470
Li_us_cc 19 BCC 3.5492 -24.813 11.8 11.5 11.6 3.546
Li_us_cc 24 FCC 4.4682 -24.821 11.8 10.9 10.9 4.467
Li_us_cc 24 BCC 3.5466 -24.820 11.8 11.5 11.7 3.543
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Li/PW91/Li_us_cc.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Li/PW91/Li_us_cc.pseudo.html