mirror of https://gitlab.com/QEF/q-e.git
39 lines
1.4 KiB
Plaintext
39 lines
1.4 KiB
Plaintext
This example shows how to use pw.x to calculate the total energy
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and the band structure of fcc-Pt with a fully relativistic US-PP
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which includes spin-orbit effects.
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It tests pwcond.x for the calculation of the complex bands and of the
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transmission of a system with spin-orbit.
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It tests ph.x for the calculation of the phonons in the spin-orbit case.
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The calculation proceeds as follows:
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1) make a self-consistent calculation for Pt (input=pt.scf.in,
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output=pt.scf.out).
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2) make a band structure calculation for Pt (input=pt.nscf.in,
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output=pt.nscf.out).
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3) use the bands.x program to check the band symmetry (input=pt.bands.in,
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output=pt.bands.out).
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4) make a self-consistent calculation for fcc-Pt with few k-points
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(input=pt.scf_ph.in, output=pt.scf_ph.out).
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5) make a phonon calculation at the Gamma point (input=pt.ph.in,
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output=pt.ph.out).
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6) make a phonon calculation at X (input=pt.phX.in, output=pt.phX.out).
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7) make a self-consistent calculation for Pt in a tetragonal cell
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(input=pt.tet.in, output=pt.tet.out).
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8) make a calculation with pwcond.x for the complex bands at the Fermi
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level (input=pt.cond.in, output=pt.cond.out).
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9) make a self-consistent calculation for Pt in a tetragonal cell with 4 atoms
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(input=pt4.in, output=pt4.out).
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10) make a calculation of transmission with pwcond.x, with the cell calculated
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at point 9 (input=pt.cond_t.in, output=pt.cond_t.out).
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