Index of /~dhv/uspp/uspp-cur/Work/039-Y/039-Y-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
Y_ae_1.adat 29-Dec-2002 13:13 1k
Y_ae_2.adat 29-Dec-2002 13:13 1k
Y_ae_3.adat 29-Dec-2002 13:13 1k
Y_ae_ref.adat 29-Dec-2002 13:13 1k
Y_ps.adat 29-Dec-2002 13:13 1k
Y_test_1.adat 29-Dec-2002 13:13 1k
Y_test_2.adat 29-Dec-2002 13:13 1k
Y_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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Perdew-Wang 91 GGA pseudo-potential for Y, including 3s and 3p semicore electrons (11 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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Y_test_1.out: comparison of all-electron and pseudo eigenvalues (Ry)
Y_test_1.out: nlm all-elec pseudo diff
Y_test_1.out: 400 -3.620332 -3.620332 0.000000
Y_test_1.out: 410 -2.143085 -2.143078 -0.000007
Y_test_1.out: 420 -0.257935 -0.257930 -0.000005
Y_test_1.out: 500 -0.353225 -0.353222 -0.000003
Y_test_1.out: 510 -0.147160 -0.147159 -0.000001
Y_test_2.out: nlm all-elec pseudo diff
Y_test_2.out: 400 -4.002410 -4.002389 -0.000021
Y_test_2.out: 410 -2.525532 -2.525507 -0.000025
Y_test_2.out: 420 -0.626336 -0.626328 -0.000008
Y_test_2.out: 500 -0.683946 -0.683939 -0.000008
Y_test_2.out: 510 -0.438136 -0.438130 -0.000005
Y_test_3.out: nlm all-elec pseudo diff
Y_test_3.out: 400 -3.576519 -3.576520 0.000001
Y_test_3.out: 410 -2.099805 -2.099802 -0.000003
Y_test_3.out: 420 -0.223895 -0.223891 -0.000004
Y_test_3.out: 500 -0.330028 -0.330024 -0.000004
Y_test_3.out: : 510 -0.128389 -0.128388 -0.000001
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Solid-state tests
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Name Ecut Sym a0 e0 B C44 C12 a01
Y_us_cc_pw91 22 HCP 3.6362 -1192.655 0.0 0.0 0.0 0.000
Y_us_cc_pw91 22 FCC 5.0567 -1192.617 38.9 31.6 31.5 5.036
Y_us_cc_pw91 22 BCC 4.0321 -1192.535 39.7 27.6 42.6 4.014
Y_us_cc_pw91 28 HCP 3.6351 -1192.726 0.0 0.0 0.0 0.000
Y_us_cc_pw91 28 FCC 5.0553 -1192.688 38.3 31.3 30.9 5.053
Y_us_cc_pw91 28 BCC 4.0324 -1192.604 41.1 27.3 44.0 4.026
Name Sym a0 e0 B C44 C12 a01
Y_FLAPW_PW91 HCP 3.6631 0.000 39.0 0.0 0.0 0.000
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Y/PW91/Y_us_cc_pw91.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Y/PW91/Y_us_cc_pw91.pseudo.html