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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 Zn, using 12 valence electrons. 
The pseudopotential have been genearted 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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Zn_ps.out:  comparison of all-electron and pseudo eigenvalues (Ry)
Zn_ps.out:   nlm    all-elec      pseudo        diff
Zn_ps.out:   320   -0.912868   -0.912867   -0.000001
Zn_ps.out:   400   -0.548878   -0.548882    0.000004
Zn_ps.out:   410   -0.156499   -0.156499   -0.000001

Zn_test_1.out:   nlm    all-elec      pseudo        diff
Zn_test_1.out:   320   -0.912868   -0.912867   -0.000001
Zn_test_1.out:   400   -0.548878   -0.548882    0.000004
Zn_test_1.out:   410   -0.156499   -0.156499   -0.000001

Zn_test_2.out:   nlm    all-elec      pseudo        diff
Zn_test_2.out:   320   -0.751548   -0.753269    0.001720
Zn_test_2.out:   400   -0.444380   -0.444168   -0.000211
Zn_test_2.out:   410   -0.086174   -0.086102   -0.000072

Zn_test_3.out:   nlm    all-elec      pseudo        diff
Zn_test_3.out:   320   -1.311149   -1.338588    0.027438
Zn_test_3.out:   400   -0.789146   -0.787932   -0.001215
Zn_test_3.out:   410   -0.349384   -0.348464   -0.000920

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Solid-state tests
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Name             Ecut Sym   a(Bohr)   e0 (eV) B       C44     C12     a01
zn_us_gga_7.3.4   24  HCP  2.6642  -2031.933  0.0     0.0     0.0     0.000
zn_us_gga_7.3.4   24  FCC  3.9320  -2031.918  77.9    -2.0    56.2    3.890
zn_us_gga_7.3.4   24  BCC  3.1324  -2031.849  73.3    -10.7   85.2    3.099
zn_us_gga_7.3.4   26  HCP  2.6638  -2031.946  0.0     0.0     0.0     0.000
zn_us_gga_7.3.4   26  FCC  3.9313  -2031.931  69.4    -3.7    49.5    3.926
zn_us_gga_7.3.4   26  BCC  3.1319  -2031.861  64.4    -15.0   74.7    3.129


See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Zn/PW91/zn_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/Zn/PW91/zn_us_gga_7.3.4.pseudo.html
