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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
