Index of /~dhv/uspp/uspp-cur/Work/073-Ta/073-Ta-gpw-nsp-campos
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Makefile 29-Dec-2002 13:13 4k
Ta_ae_1.adat 29-Dec-2002 13:13 1k
Ta_ae_2.adat 29-Dec-2002 13:13 1k
Ta_ae_3.adat 29-Dec-2002 13:13 1k
Ta_ae_ref.adat 29-Dec-2002 13:13 1k
Ta_ps.adat 29-Dec-2002 13:13 1k
Ta_test_1.adat 29-Dec-2002 13:13 1k
Ta_test_2.adat 29-Dec-2002 13:13 1k
Ta_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 Ta, including 5s and 5p semicore electrons (13 valence electrons).
The pseudopotential have been generated 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, however not including the f-semicore electrons limits the accuracy.
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Summary of atomic transferability tests
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Ta_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
Ta_test_1.out:COMP: nlm all-elec pseudo diff
Ta_test_1.out:COMP: 500 -5.481611 -5.481854 0.000244
Ta_test_1.out:COMP: 510 -3.011760 -3.011799 0.000039
Ta_test_1.out:COMP: 520 -0.363619 -0.363629 0.000010
Ta_test_1.out:COMP: 600 -0.475053 -0.475134 0.000082
Ta_test_1.out:COMP: 610 -0.156170 -0.156218 0.000048
Ta_test_2.out:COMP: nlm all-elec pseudo diff
Ta_test_2.out:COMP: 500 -5.732063 -5.732417 0.000355
Ta_test_2.out:COMP: 510 -3.262530 -3.262567 0.000037
Ta_test_2.out:COMP: 520 -0.603095 -0.603119 0.000024
Ta_test_2.out:COMP: 600 -0.690880 -0.691054 0.000174
Ta_test_2.out:COMP: 610 -0.340434 -0.340509 0.000075
Ta_test_3.out:COMP: nlm all-elec pseudo diff
Ta_test_3.out:COMP: 500 -6.196693 -6.202948 0.006255
Ta_test_3.out:COMP: 510 -3.712706 -3.717478 0.004772
Ta_test_3.out:COMP: 520 -0.984554 -0.986408 0.001854
Ta_test_3.out:COMP: 600 -0.989015 -0.989369 0.000354
Ta_test_3.out:COMP: 610 -0.582005 -0.582123 0.000118
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Solid-state tests
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Name Ecut Sym a0 e0 B C44 C12 a01
Ta_us_pw91_13elec 26 FCC 4.2178 -1935.627 189.0 28.4 239.2 4.212
Ta_us_pw91_13elec 26 BCC 3.3130 -1935.877 189.3 66.5 153.7 3.310
Ta_us_pw91_13elec 37 FCC 4.2177 -1935.695 183.2 27.1 230.9 4.231
Ta_us_pw91_13elec 37 BCC 3.3121 -1935.946 183.1 63.0 149.1 3.324
Name Ecut Sym a0 e0 B C44 C12 a01
FLAPW_PW91 0 BCC 3.2859 0.000 175.0 0.0 0.0 0.000
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ta/PW91/Ta_us_pw91_13elec.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ta/PW91/Ta_us_pw91_13elec.pseudo.html