Index of /~dhv/uspp/uspp-cur/Work/006-C/006-C-gpw-n-campos
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C_ae_1.adat 29-Dec-2002 13:11 1k
C_ae_2.adat 29-Dec-2002 13:11 1k
C_ae_3.adat 29-Dec-2002 13:11 1k
C_ae_ref.adat 29-Dec-2002 13:11 1k
C_ps.adat 29-Dec-2002 13:11 1k
C_test_1.adat 29-Dec-2002 13:11 1k
C_test_2.adat 29-Dec-2002 13:11 1k
C_test_3.adat 29-Dec-2002 13:11 1k
Makefile 29-Dec-2002 13:11 4k
------------------------------
Author and contact information
------------------------------
Lars Bruno Hansen
lhansen@fysik.dtu.dk
August 2002
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Introductory information
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PW91 pseudo-potential for C, 4 valence electrons.
The pseudopotential has been generated using 2 s, 2 p (d local),
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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C_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
C_ps.out: nlm all-elec pseudo diff
C_ps.out: 200 -1.013156 -1.013156 0.000000
C_ps.out: 210 -0.392918 -0.392916 -0.000002
C_test_1.out: nlm all-elec pseudo diff
C_test_1.out: 200 -1.045646 -1.043973 -0.001673
C_test_1.out: 210 -0.423785 -0.424298 0.000514
C_test_2.out: nlm all-elec pseudo diff
C_test_2.out: 200 -1.896491 -1.898098 0.001607
C_test_2.out: 210 -1.255547 -1.247674 -0.007873
C_test_3.out: nlm all-elec pseudo diff
C_test_3.out: 200 -0.975207 -0.977232 0.002025
C_test_3.out: 210 -0.357437 -0.353832 -0.003605
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Solid-state tests
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Name Ecut Sym a0 e0
C_us_cc_7.3.4 19 Diamond 3.5758 -166.046
C_us_cc_7.3.4 22 Diamond 3.5720 -166.091
The two cutoff energies listed (Ryd) correspond to a total energy convergence of
0.1eV and 0.01eV, respectively.
See also
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/C/PW91/C_us_cc_7.3.4.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/C/PW91/C_us_cc_7.3.4.pseudo.html