[Pw_forum] phonon calculation problem
gm030212 at gmail.com
Thu Feb 23 12:27:57 CET 2012
Dear PWscf users and developers,
The frequency calculation is very time-consuming.
I read one paper, for example, isocynide molecule, they
only calculated partial vibrational spectra instead of full one.
Because the difference between frequencies from this two ways is marginal.
When isocynide adsorbed on Au(111) surface, the vibration of surface is not
considered because gold has quite large atomic mass compared with that of
first row atoms.
What I want to know is how to calculated particle frequency by fix the
position of the surface atoms.
I tried “nat_todo” in *.ph.in, but frequency doesnot show is the out file.
Is there someone know how to do particle frequency
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