mirror of https://gitlab.com/QEF/q-e.git
33 lines
1.6 KiB
Plaintext
33 lines
1.6 KiB
Plaintext
This directory contains a few examples of all-electron inputs.
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The output are in the directory "reference/". Input data:
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ar.in Non-relativistic, sic correction, LDA [1]
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cu.in Non-relativistic, Hartree calculation, no exchange [2]
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cu1.in Dirac relativistic, latter correction, as in the HS tables [2,3]
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c_oep.in Non-relativistic, Optimized Effective Potential, spin-pol.
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f.in Scalar relativistic, sic correction, LDA
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fe.in Dirac-relativistic, Hartree calculation, no exchange [3,4]
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h.in Non-relativistic, sic correction, sigma-GGA (PW91)
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he.in Non-relativistic, sic correction, sigma-GGA (PBE)
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mg.in Dirac relativistic, latter correction
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ne_oep.in Non-relativistic, Optimized Effective Potential, no spin
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pt.in Dirac relativistic, latter correction [3]
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u1.in Dirac relativistic, latter correction [3]
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u.in Dirac relativistic, sic correction, PBE
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w.in Dirac relativistic, latter correction [3]
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The script test.job runs ld1.x on these examples, writes the outputs
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into directory "results/", compares them with reference outputs and
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writes the differences between these files into file "difference".
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References:
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[1] J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
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[2] F. Herman and S. Skillman, Atomic structure calculations, (Prentice Hall,
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1963) pag. 1-9 (To obtain these results set rel=0 in these inputs).
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[3] D. Liberman, J.T. Waber, and Don T. Cromer, Phys. Rev. 137, A27 (1965).
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[4] S. Cohen, Phys. Rev. 118, 489 (1960).
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