Index of /~dhv/uspp/uspp-cur/Work/033-As/033-As-gpw-n-campos
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As_ae_1.adat 29-Dec-2002 13:13 1k
As_ae_2.adat 29-Dec-2002 13:13 1k
As_ae_3.adat 29-Dec-2002 13:13 1k
As_ae_ref.adat 29-Dec-2002 13:13 1k
As_ps.adat 29-Dec-2002 13:13 1k
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As_test_1.adat 29-Dec-2002 13:13 1k
As_test_2.adat 29-Dec-2002 13:13 1k
As_test_3.adat 29-Dec-2002 13:13 1k
Makefile 29-Dec-2002 13:13 4k
------------------------------
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 As, 5 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.
For very accurate calculation the d semi-core electrons sgould probably be included.
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Summary of atomic transferability tests
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As_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
As_ps.out: nlm all-elec pseudo diff
As_ps.out: 400 -1.070649 -1.070651 0.000003
As_ps.out: 410 -0.385332 -0.385334 0.000001
As_test_1.out: comparison of all-electron and pseudo eigenvalues (Ry)
As_test_1.out: nlm all-elec pseudo diff
As_test_1.out: 400 -1.070649 -1.070651 0.000003
As_test_1.out: 410 -0.385332 -0.385334 0.000001
As_test_2.out: comparison of all-electron and pseudo eigenvalues (Ry)
As_test_2.out: nlm all-elec pseudo diff
As_test_2.out: 400 -1.723444 -1.724998 0.001554
As_test_2.out: 410 -0.985520 -0.986350 0.000830
As_test_3.out: comparison of all-electron and pseudo eigenvalues (Ry)
As_test_3.out: nlm all-elec pseudo diff
As_test_3.out: 400 -1.135202 -1.136684 0.001482
As_test_3.out: 410 -0.432575 -0.432992 0.000417
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Solid-state tests
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Name Ecut Sym a0 e0 B(GPa) C44 C12 a01
as_pw91_us_5elec 8 Cubic 2.7331 -491.007 81.9 25.1 20.1 2.722
as_pw91_us_5elec 8 BCC 3.3651 -490.666 88.2 10.4 73.7 3.347
as_pw91_us_5elec 17 Cubic 2.7312 -491.061 77.3 25.2 19.2 2.732
as_pw91_us_5elec 17 BCC 3.3632 -490.721 79.7 9.7 65.4 3.363
The two cutoff energies listed (Ryd) correspond to a total energy convergence of
0.1eV and 0.01eV, respectively.
a0 (Bohr) is the lattice-constant found by fitting an equation of state to
the total energies.
a01 (Bohr) is the lattice-constant used then calculating the elastic constants
and is calculated from the stress on the unit-cell.
See also
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/As/PW91/as_pw91_us_5elec.pseudo.html
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Miscellaneous
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See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/As/PW91/as_pw91_us_5elec.pseudo.html