Index of /~dhv/uspp/uspp-cur/Work/057-La/057-La-gpw-nsp-campos
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La_ae_1.adat 29-Dec-2002 13:13 1k
La_ae_2.adat 29-Dec-2002 13:13 1k
La_ae_3.adat 29-Dec-2002 13:13 1k
La_ae_ref.adat 29-Dec-2002 13:13 1k
La_ps.adat 29-Dec-2002 13:13 1k
La_test_1.adat 29-Dec-2002 13:13 1k
La_test_2.adat 29-Dec-2002 13:13 1k
La_test_3.adat 29-Dec-2002 13:13 1k
Makefile 29-Dec-2002 13:13 4k
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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 Ba, including 5s and 5p 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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La_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
La_ps.out: nlm all-elec pseudo diff
La_ps.out: 500 -2.906419 -2.906419 0.000000
La_ps.out: 510 -1.690046 -1.690046 0.000000
La_ps.out: 520 -0.262748 -0.262748 0.000000
La_ps.out: 600 -0.296568 -0.296568 0.000000
La_ps.out: 610 -0.120335 -0.120334 -0.000001
La_test_1.out: nlm all-elec pseudo diff
La_test_1.out: 500 -2.747727 -2.747879 0.000152
La_test_1.out: 510 -1.540998 -1.540939 -0.000059
La_test_1.out: 520 -0.160018 -0.160001 -0.000017
La_test_1.out: 600 -0.232452 -0.232523 0.000072
La_test_1.out: 610 -0.079319 -0.079328 0.000009
La_test_2.out: nlm all-elec pseudo diff
La_test_2.out: 500 -3.293422 -3.293290 -0.000132
La_test_2.out: 510 -2.076326 -2.076187 -0.000139
La_test_2.out: 520 -0.628494 -0.628412 -0.000082
La_test_2.out: 600 -0.615998 -0.615975 -0.000023
La_test_2.out: 610 -0.399080 -0.399054 -0.000026
La_test_3.out: nlm all-elec pseudo diff
La_test_3.out: 500 -2.946401 -2.946386 -0.000014
La_test_3.out: 510 -1.729280 -1.729223 -0.000057
La_test_3.out: 520 -0.293702 -0.293667 -0.000034
La_test_3.out: 600 -0.317717 -0.317719 0.000002
La_test_3.out: 610 -0.137875 -0.137871 -0.000004
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Solid-state tests
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HCP calculations for exewprimental value of c/a=1.619.
Name Ecut Sym a0 e0 B C44 C12 a01
La_us_cc_pw91 19 HCP 3.8074 -1345.540 0.0 0.0 0.0 0.000
La_us_cc_pw91 19 FCC 5.3393 -1345.562 25.9 20.3 20.6 5.351
La_us_cc_pw91 19 BCC 4.2484 -1345.466 25.1 13.8 31.5 4.260
La_us_cc_pw91 22 HCP 3.8074 -1345.549 0.0 0.0 0.0 0.000
La_us_cc_pw91 22 FCC 5.3396 -1345.571 26.0 20.4 20.6 5.353
La_us_cc_pw91 22 BCC 4.2484 -1345.475 24.8 13.6 31.2 4.261
Name Ecut Sym a0 e0 B C44 C12 a01
experiment 0 HCP 3.7500 0.000 0.0 0.0 0.0 0.000
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/La/PW91/La_us_cc_pw91.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/La/PW91/La_us_cc_pw91.pseudo.html