Index of /~dhv/uspp/uspp-736/Work/023-V/023-V-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
V_ae_1.adat 29-Dec-2002 13:13 1k
V_ae_2.adat 29-Dec-2002 13:13 1k
V_ae_3.adat 29-Dec-2002 13:13 1k
V_ae_ref.adat 29-Dec-2002 13:13 1k
V_ps.adat 29-Dec-2002 13:13 1k
V_test_1.adat 29-Dec-2002 13:13 1k
V_test_2.adat 29-Dec-2002 13:13 1k
V_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 V, including 2s and 2p 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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V_test_1.out: comparison of all-electron and pseudo eigenvalues (Ry)
V_test_1.out: nlm all-elec pseudo diff
V_test_1.out: 300 -6.153741 -6.157144 0.003403
V_test_1.out: 310 -4.214266 -4.217716 0.003451
V_test_1.out: 400 -0.924045 -0.924005 -0.000040
V_test_1.out: 320 -1.286176 -1.287677 0.001501
V_test_2.out: nlm all-elec pseudo diff
V_test_2.out: 300 -5.722294 -5.721678 -0.000615
V_test_2.out: 310 -3.800774 -3.800175 -0.000598
V_test_2.out: 400 -0.804763 -0.804787 0.000024
V_test_2.out: 320 -0.934463 -0.934262 -0.000202
V_test_3.out: nlm all-elec pseudo diff
V_test_3.out: 300 -5.011137 -5.010268 -0.000869
V_test_3.out: 310 -3.095152 -3.094277 -0.000875
V_test_3.out: 400 -0.314847 -0.314951 0.000104
V_test_3.out: 320 -0.269390 -0.269265 -0.000125
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Solid-state tests
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Name Ecut Sym a0 e0 B C44 C12 a01
V_us_pw91_13elec_7.3.4 19 FCC 3.8154 -1958.255 206.3 -27.2 299.8 3.714
V_us_pw91_13elec_7.3.4 19 BCC 2.9947 -1958.502 325.5 38.7 270.5 2.917
V_us_pw91_13elec_7.3.4 22 FCC 3.8147 -1958.402 177.7 -11.1 249.2 3.810
V_us_pw91_13elec_7.3.4 22 BCC 2.9935 -1958.651 174.5 18.0 132.6 2.989
Name Sym a0 e0 B C44 C12 a01
FLAPW_PW91 BCC 2.9952 0.000 184.0 0.0 0.0 0.000
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/V/PW91/V_us_pw91_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/V/PW91/V_us_pw91_13elec_7.3.4.pseudo.html