mirror of https://gitlab.com/QEF/q-e.git
24 lines
762 B
Plaintext
24 lines
762 B
Plaintext
This example tests the use of ph.x to calculate a part of the dynamical matrix.
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The calculation proceeds as follows:
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1) make a self-consistent calculation for CH4 at the Gamma point
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(input=ch4.scf.in, output=ch4.scf.out).
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2) make a phonon calculation at the Gamma point and calculate all the modes
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just for comparison.
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(input=ch4.phG.in, output=ch4.phG.out).
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3) make a phonon calculation at the Gamma point and calculate only the mode
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with A1 symmetry.
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(input=ch4.phA1.in, output=ch4.phA1.out).
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4) make a phonon calculation at the Gamma point and calculate only the
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modes with E symmetry.
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(input=ch4.phE.in1, output=ch4.phE.out1).
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5) recover previous calculation and finish the E mode.
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(input=ch4.phE.in2, output=ch4.phE.out2).
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