Index of /~dhv/uspp/uspp-cur/Work/040-Zr/040-Zr-gpw-nsp-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
Zr_ae_1.adat 29-Dec-2002 13:13 1k
Zr_ae_2.adat 29-Dec-2002 13:13 1k
Zr_ae_3.adat 29-Dec-2002 13:13 1k
Zr_ae_ref.adat 29-Dec-2002 13:13 1k
Zr_ps.adat 29-Dec-2002 13:13 1k
Zr_test_1.adat 29-Dec-2002 13:13 1k
Zr_test_2.adat 29-Dec-2002 13:13 1k
Zr_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 Zr, including 2s and 2p semicore electrons (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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Zr_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
Zr_ps.out: nlm all-elec pseudo diff
Zr_ps.out: 400 -4.009533 -4.009534 0.000000
Zr_ps.out: 410 -2.388830 -2.388831 0.000002
Zr_ps.out: 420 -0.267603 -0.267603 0.000000
Zr_ps.out: 500 -0.329596 -0.329592 -0.000004
Zr_ps.out: 510 -0.110703 -0.110703 0.000000
Zr_test_1.out: comparison of all-electron and pseudo eigenvalues (Ry)
Zr_test_1.out: nlm all-elec pseudo diff
Zr_test_1.out: 400 -4.100739 -4.100735 -0.000004
Zr_test_1.out: 410 -2.479615 -2.479600 -0.000016
Zr_test_1.out: 420 -0.345095 -0.345097 0.000002
Zr_test_1.out: 500 -0.382672 -0.382669 -0.000003
Zr_test_1.out: 510 -0.152098 -0.152097 -0.000002
Zr_test_2.out: nlm all-elec pseudo diff
Zr_test_2.out: 400 -4.501439 -4.501392 -0.000048
Zr_test_2.out: 410 -2.881036 -2.880989 -0.000047
Zr_test_2.out: 420 -0.737723 -0.737724 0.000001
Zr_test_2.out: 500 -0.734891 -0.734881 -0.000011
Zr_test_2.out: 510 -0.463414 -0.463405 -0.000008
Zr_test_3.out: nlm all-elec pseudo diff
Zr_test_3.out: 400 -4.056319 -4.056315 -0.000004
Zr_test_3.out: 410 -2.435452 -2.435444 -0.000008
Zr_test_3.out: 420 -0.307692 -0.307692 0.000000
Zr_test_3.out: 500 -0.357503 -0.357499 -0.000004
Zr_test_3.out: 510 -0.132243 -0.132242 -0.000001
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Solid-state tests
-----------------
Name Ecut Sym a0 e0 B C44 C12 a01
Zr_us_gga 22 HCP 3.2315 -1350.651 0.0 0.0 0.0 0.000
Zr_us_gga 22 FCC 4.5225 -1350.622 93.5 48.2 89.1 4.508
Zr_us_gga 22 BCC 3.5769 -1350.575 84.3 33.0 87.6 3.565
Zr_us_gga 30 HCP 3.2320 -1350.694 0.0 0.0 0.0 0.000
Zr_us_gga 30 FCC 4.5229 -1350.665 88.6 46.1 84.4 4.535
Zr_us_gga 30 BCC 3.5746 -1350.620 87.4 31.7 90.5 3.586
Name Ecut Sym a0 e0 B C44 C12 a01
FLAPW_PW91 0 HCP 3.2277 0.000 91.2 0.0 0.0 0.000
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Zr/PW91/Zr_us_gga.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Zr/PW91/Zr_us_gga.pseudo.html