Index of /~dhv/uspp/uspp-cur/Work/077-Ir/077-Ir-gpw-n-campos
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Makefile 29-Dec-2002 13:13 4k
ir_ae_1.adat 29-Dec-2002 13:13 1k
ir_ae_2.adat 29-Dec-2002 13:13 1k
ir_ae_3.adat 29-Dec-2002 13:13 1k
ir_ae_ref.adat 29-Dec-2002 13:13 1k
ir_ps.adat 29-Dec-2002 13:13 1k
ir_test_1.adat 29-Dec-2002 13:13 1k
ir_test_2.adat 29-Dec-2002 13:13 1k
ir_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 Ir, 9 valence electrons.
The pseudopotential have 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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ir_ps.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
ir_ps.out:COMP: nlm all-elec pseudo diff
ir_ps.out:COMP: 520 -0.402464 -0.402465 0.000001
ir_ps.out:COMP: 600 -0.412785 -0.412785 0.000000
ir_ps.out:COMP: 610 -0.072041 -0.072041 0.000000
ir_test_1.out:COMP: nlm all-elec pseudo diff
ir_test_1.out:COMP: 520 -1.131405 -1.135701 0.004296
ir_test_1.out:COMP: 600 -1.003014 -1.003299 0.000286
ir_test_1.out:COMP: 610 -0.535549 -0.535509 -0.000040
ir_test_2.out:COMP: nlm all-elec pseudo diff
ir_test_2.out:COMP: 520 -0.742850 -0.742645 -0.000205
ir_test_2.out:COMP: 600 -0.706958 -0.707214 0.000256
ir_test_2.out:COMP: 610 -0.301083 -0.301214 0.000130
ir_test_3.out:COMP: nlm all-elec pseudo diff
ir_test_3.out:COMP: 520 -1.187621 -1.192272 0.004652
ir_test_3.out:COMP: 600 -1.042849 -1.043291 0.000442
ir_test_3.out:COMP: 610 -0.564310 -0.564329 0.000020
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Solid-state tests
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Name Ecut Sym a0 e0 B C44 C12 a01
ir_us_gga_7.3.4 22 FCC 3.8547 -1052.653 442.5 345.2 295.9 3.832
ir_us_gga_7.3.4 37 FCC 3.8566 -1052.754 387.7 313.9 251.3 3.857
Name Sym a0 B
Ir_FLAPW_PW91 FCC 3.8737 356.0
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 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/Ir/PW91/ir_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/Ir/PW91/ir_us_gga_7.3.4.pseudo.html