Index of /~dhv/uspp/uspp-cur/Work/078-Pt/078-Pt-gpw-n-campos
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Makefile 29-Dec-2002 13:13 4k
Pt_ae_1.adat 29-Dec-2002 13:13 1k
Pt_ae_2.adat 29-Dec-2002 13:13 1k
Pt_ae_3.adat 29-Dec-2002 13:13 1k
Pt_ae_ref.adat 29-Dec-2002 13:13 1k
Pt_ps.adat 29-Dec-2002 13:13 1k
Pt_test_1.adat 29-Dec-2002 13:13 1k
Pt_test_2.adat 29-Dec-2002 13:13 1k
Pt_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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PW91 pseudo-potential for Pt, 10 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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Pt_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
Pt_ps.out: nlm all-elec pseudo diff
Pt_ps.out: 520 -0.455800 -0.455801 0.000002
Pt_ps.out: 600 -0.421061 -0.421063 0.000002
Pt_ps.out: 610 -0.066975 -0.066974 -0.000001
Pt_test_1.out: nlm all-elec pseudo diff
Pt_test_1.out: 520 -0.332632 -0.331525 -0.001107
Pt_test_1.out: 600 -0.364534 -0.368136 0.003602
Pt_test_1.out: 610 -0.046599 -0.048137 0.001538
Pt_test_2.out: nlm all-elec pseudo diff
Pt_test_2.out: 520 -0.496807 -0.496609 -0.000198
Pt_test_2.out: 600 -0.452403 -0.452663 0.000261
Pt_test_2.out: 610 -0.088706 -0.088780 0.000074
Pt_test_3.out: nlm all-elec pseudo diff
Pt_test_3.out: 520 -1.056801 -1.055514 -0.001287
Pt_test_3.out: 600 -0.953052 -0.955502 0.002450
Pt_test_3.out: 610 -0.497260 -0.498958 0.001698
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Solid-state tests
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Name Ecut Sym a0 e0 B(GPa) C44 C12 a01
pt_us_gga_7.3.4 24 FCC 4.0049 -1212.002 267.1 95.9 235.2 3.969
pt_us_gga_7.3.4 24 BCC 3.1890 -1211.899 266.1 160.4 299.7 3.160
pt_us_gga_7.3.4 50 FCC 4.0044 -1212.095 238.3 83.4 208.9 4.005
pt_us_gga_7.3.4 50 BCC 3.1892 -1211.989 231.0 137.0 262.5 3.192
Name Sym a0 B
Pt_FLAPW_PW91 FCC 3.9743 263.0
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/Pt/PW91/pt_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/Pt/PW91/pt_us_gga_7.3.4.pseudo.html