Index of /~dhv/uspp/uspp-cur/Work/038-Sr/038-Sr-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
Sr_ae_1.adat 29-Dec-2002 13:13 1k
Sr_ae_2.adat 29-Dec-2002 13:13 1k
Sr_ae_3.adat 29-Dec-2002 13:13 1k
Sr_ae_ref.adat 29-Dec-2002 13:13 1k
Sr_ps.adat 29-Dec-2002 13:13 1k
Sr_test_1.adat 29-Dec-2002 13:13 1k
Sr_test_2.adat 29-Dec-2002 13:13 1k
Sr_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 Sr, including 2s and 2p semicore electrons (10 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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Sr_test_1.out: comparison of all-electron and pseudo eigenvalues (Ry)
Sr_test_1.out: nlm all-elec pseudo diff
Sr_test_1.out: 400 -2.909647 -2.909621 -0.000025
Sr_test_1.out: 410 -1.590772 -1.590749 -0.000023
Sr_test_1.out: 420 -0.065569 -0.065568 -0.000001
Sr_test_1.out: 500 -0.242066 -0.242062 -0.000004
Sr_test_1.out: 510 -0.096849 -0.096847 -0.000002
Sr_test_2.out: nlm all-elec pseudo diff
Sr_test_2.out: 400 -3.324852 -3.324829 -0.000023
Sr_test_2.out: 410 -2.002699 -2.002679 -0.000019
Sr_test_2.out: 420 -0.409854 -0.409850 -0.000004
Sr_test_2.out: 500 -0.551167 -0.551159 -0.000008
Sr_test_2.out: 510 -0.353687 -0.353682 -0.000005
Sr_test_3.out: nlm all-elec pseudo diff
Sr_test_3.out: 400 -2.976066 -2.976062 -0.000004
Sr_test_3.out: 410 -1.652763 -1.652761 -0.000002
Sr_test_3.out: 420 -0.094234 -0.094232 -0.000002
Sr_test_3.out: 500 -0.264016 -0.264014 -0.000003
Sr_test_3.out: 510 -0.108205 -0.108204 -0.000001
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Solid-state tests
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Name Ecut Sym a0 e0 B C44 C12 a01
Sr_us_cc_pw91 19 FCC 6.0204 -957.144 11.5 11.8 10.1 6.021
Sr_us_cc_pw91 19 BCC 4.7614 -957.138 11.6 12.7 10.7 4.766
Sr_us_cc_pw91 28 FCC 6.0208 -957.193 15.4 12.0 14.0 5.999
Sr_us_cc_pw91 28 BCC 4.7607 -957.186 11.0 12.9 10.1 4.745
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Sr/PW91/Sr_us_cc_pw91.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Sr/PW91/Sr_us_cc_pw91.pseudo.html