Index of /~dhv/uspp/uspp-cur/Work/030-Zn/030-Zn-gpw-n-campos
Name Last modified Size Description
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Parent Directory 29-Dec-2002 13:13 -
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Makefile 29-Dec-2002 13:13 4k
Zn_ae_1.adat 29-Dec-2002 13:13 1k
Zn_ae_2.adat 29-Dec-2002 13:13 1k
Zn_ae_3.adat 29-Dec-2002 13:13 1k
Zn_ae_ref.adat 29-Dec-2002 13:13 1k
Zn_ps.adat 29-Dec-2002 13:13 1k
Zn_test_1.adat 29-Dec-2002 13:13 1k
Zn_test_2.adat 29-Dec-2002 13:13 1k
Zn_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 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