Index of /~dhv/uspp/uspp-cur/Work/001-H/001-H-gpw--campos
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H_ae_1.adat 29-Dec-2002 13:11 1k
H_ae_2.adat 29-Dec-2002 13:11 1k
H_ae_3.adat 29-Dec-2002 13:11 1k
H_ae_ref.adat 29-Dec-2002 13:11 1k
H_ps.adat 29-Dec-2002 13:11 1k
H_test_1.adat 29-Dec-2002 13:11 1k
H_test_2.adat 29-Dec-2002 13:11 1k
H_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 H.
The pseudopotential have been generated using 2 s non-local projectors,
and p as the local potential.
--------------------
Intended environment
--------------------
Should be of generel use.
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Summary of atomic transferability tests
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H_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
H_ps.out: nlm all-elec pseudo diff
H_ps.out: 100 -0.481059 -0.481059 0.000000
H_test_1.out: nlm all-elec pseudo diff
H_test_1.out: 100 -0.655934 -0.655899 -0.000035
H_test_2.out: nlm all-elec pseudo diff
H_test_2.out: 100 -0.841292 -0.841184 -0.000107
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Solid-state tests
-----------------
Dimer test: (BE: molecular binding energy/per molecule eV)
Name Ecut (Ryd) a0 e0(eV) BE hw (1/cm) M (Bohr magn.)
ch_e9g4_7.3.4 15 0.7562 -31.6647 -4.5548 4593.389 0.000
ch_e9g4_7.3.4 19 0.7564 -31.7589 -4.5560 4542.638 0.000
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/H/PW91/ch_e9g4_7.3.4.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/H/PW91/ch_e9g4_7.3.4.pseudo.html