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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
