The tutorial about diam to calculate phonon linewith

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sevenel
Posts: 9
Joined: Mon Jul 19, 2021 8:12 am
Affiliation: postdcotor

The tutorial about diam to calculate phonon linewith

Post by sevenel »

Dear all,
When I repeat the tutorial about diam to calculate phonon linewith,
I found in the reference file: q-e-qe-6.7.0/EPW/examples/diamond/epw/out.ref/linewidth.phself_50
there has 201 kpoints total, but the last 21 have the 0 of frequence,
How does this happen? and does it affect the ourcome?
best wishes,
zhenqing
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hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: The tutorial about diam to calculate phonon linewith

Post by hlee »

Dear zhenqing:

First, the format of output file changed; in the reference, the second column doesn't represent the frequency, but the linewidth.

Second, even in the output of phonon linewidth from the calculation with the new version of EPW, you can see zero frequencies at some q points and it is related to the input flag of fsthick; depending on the value of fsthick some q points are excluded in calculations.

Sincerely,

H. Lee

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