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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 Al, normconserving using 3 valence electrons. 
The pseudopotential have been genearted using 1 s and 1 p 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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Al_ps.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
Al_ps.out:COMP:   nlm    all-elec      pseudo        diff
Al_ps.out:COMP:   300   -0.572894   -0.572894    0.000001
Al_ps.out:COMP:   310   -0.201599   -0.201596   -0.000003

Al_test_1.out:COMP:   nlm    all-elec      pseudo        diff
Al_test_1.out:COMP:   300   -1.785378   -1.784518   -0.000860
Al_test_1.out:COMP:   310   -1.301363   -1.300554   -0.000808
Al_test_1.out:COMP:   320   -0.737749   -0.736584   -0.001165

Al_test_2.out:COMP:   nlm    all-elec      pseudo        diff
Al_test_2.out:COMP:   300   -0.572894   -0.572894    0.000001
Al_test_2.out:COMP:   310   -0.201599   -0.201596   -0.000003

Al_test_3.out:COMP:   nlm    all-elec      pseudo        diff
Al_test_3.out:COMP:   300   -1.147722   -1.146507   -0.001216
Al_test_3.out:COMP:   310   -0.716080   -0.715265   -0.000815
Al_test_3.out:COMP:   320   -0.269949   -0.269779   -0.000170



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Solid-state tests
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Name           Ecut Sym     a0      e0       B       C44     C12     a01
Al_tm_gga      22   FCC  4.0366  -170.303   76.0    31.3    50.4    4.023
Al_tm_gga      22   BCC  3.2425  -170.192   66.1    7.1     85.2    3.226
Al_tm_gga      35   FCC  4.0324  -170.354   74.3    29.5    49.8    4.033
Al_tm_gga      35   BCC  3.2346  -170.240   63.7    7.5     82.2    3.234



See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Al/PW91/Al_tm_gga.pseudo.html

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Miscellaneous
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See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Al/PW91/Al_tm_gga.pseudo.html
