Index of /~dhv/uspp/uspp-736/Work/047-Ag/047-Ag-gpw-n-campos
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Makefile 29-Dec-2002 13:13 4k
ag_ae_1.adat 29-Dec-2002 13:13 1k
ag_ae_2.adat 29-Dec-2002 13:13 1k
ag_ae_3.adat 29-Dec-2002 13:13 1k
ag_ae_ref.adat 29-Dec-2002 13:13 1k
ag_ps.adat 29-Dec-2002 13:13 1k
ag_test_1.adat 29-Dec-2002 13:13 1k
ag_test_2.adat 29-Dec-2002 13:13 1k
ag_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
November 2002
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Introductory information
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PW91 pseudo-potential for Ag, 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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ag_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
ag_test_1.out:COMP: nlm all-elec pseudo diff
ag_test_1.out:COMP: 420 -0.630155 -0.629903 -0.000252
ag_test_1.out:COMP: 500 -0.382236 -0.382345 0.000109
ag_test_1.out:COMP: 510 -0.093573 -0.093603 0.000031
ag_test_2.out:COMP: nlm all-elec pseudo diff
ag_test_2.out:COMP: 420 -1.419599 -1.429303 0.009704
ag_test_2.out:COMP: 500 -0.943421 -0.943373 -0.000049
ag_test_2.out:COMP: 510 -0.541366 -0.540966 -0.000401
ag_test_3.out:COMP: nlm all-elec pseudo diff
ag_test_3.out:COMP: 420 -0.807577 -0.811421 0.003844
ag_test_3.out:COMP: 500 -0.463481 -0.463316 -0.000165
ag_test_3.out:COMP: 510 -0.139403 -0.139264 -0.000140
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Solid-state tests
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Name Ecut Sym a0 e0 B C44 C12 a01
ag_us_gga_7.3.4 22 FCC 4.1391 -1294.130 114.2 55.6 101.2 4.074
ag_us_gga_7.3.4 22 BCC 3.2911 -1294.111 116.8 79.5 120.4 3.237
ag_us_gga_7.3.4 28 FCC 4.1394 -1294.168 93.6 43.5 82.6 4.138
ag_us_gga_7.3.4 28 BCC 3.2911 -1294.150 92.4 65.4 95.9 3.290
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ag/PW91/ag_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/Ag/PW91/ag_us_gga_7.3.4.pseudo.html