Index of /~dhv/uspp/uspp-cur/Work/020-Ca/020-Ca-gpw-nsp-campos
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Makefile 29-Dec-2002 13:13 4k
ca_ae_0.adat 29-Dec-2002 13:13 1k
ca_ae_1.adat 29-Dec-2002 13:13 1k
ca_ae_2.adat 29-Dec-2002 13:13 1k
ca_ae_3.adat 29-Dec-2002 13:13 1k
ca_ps.adat 29-Dec-2002 13:13 1k
ca_test_1.adat 29-Dec-2002 13:13 1k
ca_test_2.adat 29-Dec-2002 13:13 1k
ca_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 Ca, including 2s and 2p 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, however requires rather high cutoff (25-30Ryd).
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Summary of atomic transferability tests
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Comparing eigenvalues:
orbital occupation energy
300 2.00 -3.46341
310 6.00 -2.06270
400 2.00 -0.27908
320 0.00 -0.14709
300 310 400 320
CFG : -3.4634144 -3.4634131 -2.0627028 -2.0627026 -0.2790775 -0.2790758 -0.1470863 -0.1470853
CFT1: -3.2946932 -3.2940864 -1.9050278 -1.9043209 -0.2454530 -0.2453983 -0.0587428 -0.0587834
CFT2: -3.6820480 -3.6812245 -2.2950608 -2.2941097 -0.5621353 -0.5621090 -0.4196777 -0.4198103
CFT3: -3.3529838 -3.3526733 -1.9590539 -1.9586772 -0.2546427 -0.2546257 -0.0844328 -0.0844880
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Solid-state tests
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Crystal a0 E (eV)
FCC 5.5173 -1017.6543
BCC 4.3737 -1017.6434
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ca/PW91/Ca_us_cc_pw91.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ca/PW91/Ca_us_cc_pw91.pseudo.html