mirror of https://gitlab.com/QEF/q-e.git
Trivial
LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4986 c92efa57-630b-4861-b058-cf58834340f0
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@ -16,7 +16,7 @@ of a molecule (SiH4). phcg.x can calculate only phonon modes at q=0, only if
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produced by pw.x with Gamma-specific algorithms.
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2) make a phonon calculation for the Gamma point.
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(input=sih4.nm.in, output=sih4.nm.in)
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(input=sih4.nm.in, output=sih4.nm.out)
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Note that the calculation is not intended to be a good one,
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but just a test one! Rotation modes have negative frequencies.
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This is a consequence of the supercell approach. Translational
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@ -26,4 +26,4 @@ of a molecule (SiH4). phcg.x can calculate only phonon modes at q=0, only if
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3) calculate the IR cross section (input=sih4.dyn.in, output=sih4.dyn.out).
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By applying the appropriate ASR for molecules (option asr='zero-dim')
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the rotational modes are forced to have zero frequency as well.
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the rotational modes are forced to have zero frequency as well.
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