Index of /~dhv/uspp/uspp-736/Work/045-Rh/045-Rh-gpw-n-campos
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Makefile 29-Dec-2002 13:13 4k
Rh_ae_1.adat 29-Dec-2002 13:13 1k
Rh_ae_2.adat 29-Dec-2002 13:13 1k
Rh_ae_3.adat 29-Dec-2002 13:13 1k
Rh_ae_ref.adat 29-Dec-2002 13:13 1k
Rh_ps.adat 29-Dec-2002 13:13 1k
Rh_test_1.adat 29-Dec-2002 13:13 1k
Rh_test_2.adat 29-Dec-2002 13:13 1k
Rh_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 Rh, 9 valence electrons.
The pseudopotential has been generated 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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Rh_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
Rh_ps.out: nlm all-elec pseudo diff
Rh_ps.out: 420 -0.440705 -0.440706 0.000001
Rh_ps.out: 500 -0.320209 -0.320209 0.000000
Rh_ps.out: 510 -0.066544 -0.066543 0.000000
Rh_test_1.out: nlm all-elec pseudo diff
Rh_test_1.out: 420 -0.758381 -0.765888 0.007507
Rh_test_1.out: 500 -0.473310 -0.473403 0.000093
Rh_test_1.out: 510 -0.156116 -0.155887 -0.000230
Rh_test_2.out: nlm all-elec pseudo diff
Rh_test_2.out: 420 -0.641666 -0.648110 0.006444
Rh_test_2.out: 500 -0.395480 -0.395152 -0.000328
Rh_test_2.out: 510 -0.100745 -0.100332 -0.000413
Rh_test_3.out: nlm all-elec pseudo diff
Rh_test_3.out: 420 -1.256740 -1.264807 0.008067
Rh_test_3.out: 500 -0.912517 -0.913002 0.000485
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Solid-state tests
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Name Ecut Sym a0 e0 B(GPa) C44 C12 a01
Rh_us_gga_fl_7.3.4 37 FCC 3.8230 -850.316 263.0 178.5 190.9 3.815
Rh_us_gga_fl_7.3.4 37 BCC 3.0652 -849.967 240.6 153.2 315.9 3.058
Rh_us_gga_fl_7.3.4 50 FCC 3.8239 -850.397 249.5 169.0 180.6 3.832
Rh_us_gga_fl_7.3.4 50 BCC 3.0659 -850.047 226.2 144.0 298.0 3.073
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/Rh/PW91/Rh_us_gga_fl_7.3.4.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Rh/PW91/Rh_us_gga_fl_7.3.4.pseudo.html