Index of /~dhv/uspp/uspp-cur/Work/029-Cu/029-Cu-gpw-n-campos
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Cu_ae_1.adat 29-Dec-2002 13:13 1k
Cu_ae_2.adat 29-Dec-2002 13:13 1k
Cu_ae_3.adat 29-Dec-2002 13:13 1k
Cu_ae_ref.adat 29-Dec-2002 13:13 1k
Cu_ps.adat 29-Dec-2002 13:13 1k
Cu_test_1.adat 29-Dec-2002 13:13 1k
Cu_test_2.adat 29-Dec-2002 13:13 1k
Cu_test_3.adat 29-Dec-2002 13:13 1k
Makefile 29-Dec-2002 13:13 4k
------------------------------
Author and contact information
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Lars Bruno Hansen
lhansen@fysik.dtu.dk
november 2002
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Introductory information
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PW91 pseudo-potential for Cu, with 11 valence electrons.
The pseudopotential have been genearted using 2 s, 2 d nonlocal projectors,
(p local) 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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Cu_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
Cu_test_1.out:COMP: nlm all-elec pseudo diff
Cu_test_1.out:COMP: 320 -0.375892 -0.375893 0.000000
Cu_test_1.out:COMP: 400 -0.342778 -0.342779 0.000001
Cu_test_1.out:COMP: 410 -0.055025 -0.055000 -0.000025
Cu_test_2.out:COMP: nlm all-elec pseudo diff
Cu_test_2.out:COMP: 320 -0.459789 -0.458750 -0.001039
Cu_test_2.out:COMP: 400 -0.402059 -0.402071 0.000012
Cu_test_2.out:COMP: 410 -0.093730 -0.093833 0.000103
Cu_test_3.out:COMP: nlm all-elec pseudo diff
Cu_test_3.out:COMP: 320 -1.393537 -1.419833 0.026296
Cu_test_3.out:COMP: 400 -1.004402 -1.002176 -0.002226
Cu_test_3.out:COMP: 410 -0.569438 -0.566208 -0.003230
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Solid-state tests
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Ecut Sym a0 e0 B C44 C12 a01
19 FCC 3.6663 -1675.206 266.4 159.2 237.5 3.432
19 BCC 2.9159 -1675.182 0.0 0.0 0.0 0.000
26 FCC 3.6623 -1675.542 134.9 74.6 117.1 3.662
26 BCC 2.9109 -1675.518 132.2 103.5 136.5 2.910
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Cu/PW91/Cu_us_gga_7.3.4.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Cu/PW91/Cu_us_gga_7.3.4.pseudo.html