Index of /~dhv/uspp/uspp-cur/Work/079-Au/079-Au-gpw-n-campos
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au_test_3.adat 29-Dec-2002 13:13 1k
au_test_2.adat 29-Dec-2002 13:13 1k
au_test_1.adat 29-Dec-2002 13:13 1k
au_ps.adat 29-Dec-2002 13:13 1k
au_ae_ref.adat 29-Dec-2002 13:13 1k
au_ae_3.adat 29-Dec-2002 13:13 1k
au_ae_2.adat 29-Dec-2002 13:13 1k
au_ae_1.adat 29-Dec-2002 13:13 1k
Makefile 29-Dec-2002 13:13 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 Au, 11 valence electrons.
The pseudopotential has been generated using 1 p (normconserving), 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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au_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
au_ps.out: nlm all-elec pseudo diff
au_ps.out: 520 -0.666229 -0.666230 0.000001
au_ps.out: 600 -0.522745 -0.522747 0.000002
au_ps.out: 610 -0.112140 -0.112139 -0.000001
au_test_1.out: nlm all-elec pseudo diff
au_test_1.out: 520 -0.665488 -0.662681 -0.002807
au_test_1.out: 600 -0.544433 -0.545881 0.001448
au_test_1.out: 610 -0.134646 -0.135253 0.000606
au_test_2.out: nlm all-elec pseudo diff
au_test_2.out: 520 -0.594009 -0.591811 -0.002199
au_test_2.out: 600 -0.492274 -0.493584 0.001310
au_test_2.out: 610 -0.101348 -0.101984 0.000636
au_test_3.out: nlm all-elec pseudo diff
au_test_3.out: 520 -1.426944 -1.428123 0.001179
au_test_3.out: 600 -1.147338 -1.147107 -0.000230
au_test_3.out: 610 -0.611033 -0.610569 -0.000464
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Solid-state tests
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Name Ecut Sym a0 e0 B(GPa) C44 C12 a01
au_us_gga_7.3.4 24 FCC 4.1748 -1391.722 162.8 40.4 153.3 4.134
au_us_gga_7.3.4 24 BCC 3.3197 -1391.705 161.1 77.2 161.9 3.286
au_us_gga_7.3.4 40 FCC 4.1741 -1391.774 140.1 30.5 132.3 4.174
au_us_gga_7.3.4 40 BCC 3.3190 -1391.757 138.6 65.1 139.6 3.318
The two cutoff energies listed (Ryd) correspond to a total energy convergence of
0.1eV and 0.01eV, respectively.
a0 (Bohr) is the lattice-constant found by fitting an equation of state to
the total energies.
a01 (Bohr) is the lattice-constant used then calculating the elastic constants
and is calculated from the stress on the unit-cell.
See also
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Au/PW91/au_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/Au/PW91/au_us_gga_7.3.4.pseudo.html