Index of /~dhv/uspp/uspp-cur/Work/031-Ga/031-Ga-gpw-nsp-campos
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Ga_ae_1.adat 29-Dec-2002 13:13 1k
Ga_ae_2.adat 29-Dec-2002 13:13 1k
Ga_ae_3.adat 29-Dec-2002 13:13 1k
Ga_ae_ref.adat 29-Dec-2002 13:13 1k
Ga_ps.adat 29-Dec-2002 13:13 1k
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Ga_test_1.adat 29-Dec-2002 13:13 1k
Ga_test_2.adat 29-Dec-2002 13:13 1k
Ga_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 Ga, including 10 d semicore electrons (13 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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Ga_ps.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
Ga_ps.out:COMP: nlm all-elec pseudo diff
Ga_ps.out:COMP: 320 -1.413837 -1.413837 0.000000
Ga_ps.out:COMP: 400 -0.663108 -0.663115 0.000006
Ga_ps.out:COMP: 410 -0.192479 -0.192489 0.000010
Ga_test_1.out:COMP: nlm all-elec pseudo diff
Ga_test_1.out:COMP: 320 -1.413837 -1.413837 0.000000
Ga_test_1.out:COMP: 400 -0.663108 -0.663115 0.000006
Ga_test_1.out:COMP: 410 -0.192479 -0.192489 0.000010
Ga_test_2.out:COMP: nlm all-elec pseudo diff
Ga_test_2.out:COMP: 320 -2.720963 -2.844314 0.123352
Ga_test_2.out:COMP: 400 -1.427167 -1.433112 0.005945
Ga_test_2.out:COMP: 410 -0.821897 -0.823274 0.001377
Ga_test_3.out:COMP: nlm all-elec pseudo diff
Ga_test_3.out:COMP: 320 -1.551598 -1.551855 0.000257
Ga_test_3.out:COMP: 400 -0.743436 -0.743486 0.000049
Ga_test_3.out:COMP: 410 -0.249186 -0.249195 0.000009
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Solid-state tests
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Name Ecut Sym a0 e0
ga_pw91_us_13elec_7.3.4 19 Cubic 4.8956 -2421.400
ga_pw91_us_13elec_7.3.4 24 Cubic 4.9253 -2421.414
Dimer test: (BE: molecular binding energy/per molecule eV)
Name Ecut (Ryd) a0(Bohr) e0(eV) BE hw (1/cm) M (Bohr magn.)
ga_pw91_us_13elec_7.3.4 19 2.6304 -4843.0766 -1.7949 606.410 2.000
ga_pw91_us_13elec_7.3.4 24 2.6296 -4843.1437 -1.7958 606.775 2.000
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ga/PW91/ga_pw91_us_13elec_7.3.4.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ga/PW91/ga_pw91_us_13elec_7.3.4.pseudo.html