mirror of https://gitlab.com/QEF/q-e.git
35 lines
1.3 KiB
Plaintext
35 lines
1.3 KiB
Plaintext
This example tests pw.x and ph.x for the effective charges and
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dielectric constants with the noncollinear or the spin-orbit part of the
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code. The collinear version for insulators with fixed total magnetization is
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also tested.
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The calculation proceeds as follows:
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1) make a self-consistent calculation for Si
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(input=si.scf.in, output=si.scf.out).
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2) make a phonon calculation at the Gamma point (input=si.phG.in,
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output=si.phG.out).
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3) make a self-consistent calculation for C
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(input=c.scf.in, output=c.scf.out).
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4) make a phonon calculation at the Gamma point (input=c.phG.in,
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output=c.phG.out).
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5) make a self-consistent calculation for O2 molecule treated as an insulator
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with LSDA and the total magnetization per cell constrained to 2.
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(input=o2.scf.in, output=o2.scf.out)
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6) make a phonon calculation at the Gamma point and calculate the dielectric
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constant, Born effective charges in two ways and the vibrational modes
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(input=o2.phG.in, output=o2.phG.out).
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7) make a self-consistent calculation for the O2 molecule treated as an
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insulator with noncollinear magnetization.
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(input=o2_nc.scf.in, output=o2_nc.scf.out)
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8) make a phonon calculation at the Gamma point for the O2 molecule
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treated as an insulator with noncollinear magnetization.
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(input=o2_nc.phG.in, output=o2_nc.phG.out)
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