Index of /~dhv/uspp/uspp-cur/Work/076-Os/076-Os-gpw-n-campos
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Makefile 29-Dec-2002 13:13 4k
os_ae_1.adat 29-Dec-2002 13:13 1k
os_ae_2.adat 29-Dec-2002 13:13 1k
os_ae_3.adat 29-Dec-2002 13:13 1k
os_ae_ref.adat 29-Dec-2002 13:13 1k
os_ps.adat 29-Dec-2002 13:13 1k
os_test_1.adat 29-Dec-2002 13:13 1k
os_test_2.adat 29-Dec-2002 13:13 1k
os_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 Os, 7 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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os_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
os_ps.out: nlm all-elec pseudo diff
os_ps.out: 520 -0.349996 -0.349997 0.000001
os_ps.out: 600 -0.403781 -0.403761 -0.000020
os_ps.out: 610 -0.077222 -0.077221 0.000000
os_test_1.out: nlm all-elec pseudo diff
os_test_1.out: 520 -1.044353 -1.049282 0.004929
os_test_1.out: 600 -0.971539 -0.971909 0.000370
os_test_1.out: 610 -0.527123 -0.527307 0.000184
os_test_2.out: nlm all-elec pseudo diff
os_test_2.out: 520 -0.674280 -0.674242 -0.000038
os_test_2.out: 600 -0.685791 -0.686078 0.000288
os_test_2.out: 610 -0.299468 -0.299619 0.000151
os_test_3.out: nlm all-elec pseudo diff
os_test_3.out: 520 -1.097472 -1.102372 0.004899
os_test_3.out: 600 -1.009342 -1.009718 0.000376
os_test_3.out: 610 -0.554888 -0.555107 0.000219
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Solid-state tests
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Name Ecut Sym a0 e0 B(GPa) C44 C12 a01
os_us_gga_7elec_7.3.4 19 HCP 2.7524 -912.115 0.00.0 0.0 0.000
os_us_gga_7elec_7.3.4 19 FCC 3.8549 -911.958 402.2 308.1 284.4 3.846
os_us_gga_7elec_7.3.4 26 HCP 2.7517 -912.153 0.00.0 0.0 0.000
os_us_gga_7elec_7.3.4 26 FCC 3.8540 -911.997 391.0 300.8 275.2 3.856
Name Sym a0 B
Os_FLAPW_PW91 HCP 2.7438 390.0
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/Os/PW91/os_us_gga_7elec_7.3.4.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Os/PW91/os_us_gga_7elec_7.3.4.pseudo.html