Comments (12)
With the --hdf5 flag, newer versions of Phonopy write mesh.hdf5 in place of mesh.yaml.
The code has been updated to read mesh.hdf5, if present, and the a-SiO2 example has been updated to reflect this.
Could you check this fix works for you, and if so I'll close the issue?
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Making sure the comments on commit 8fbef70 get added to the issue.
Oops -- forgot to include the updated Constants module in the commit. Please check whether the latest push works for you.
On 10 April 2018 at 15:41, Giuncan [email protected] wrote:
I tried to run phonopy-ir but ZeroTolerance is not defined in Constants file
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Tagging additional comments on 8fbef70 and closing issue.
OK - glad to hear it.
No problem. I'll add this conversation to the issue and close it.
On 11 April 2018 at 09:48, Giuncan [email protected] wrote:
thanks, now it works
(Do I have to delete the comment?)
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Hi Yuhang,
Did you mean to attach something? I don't see any files with your last message.
When you say "VO2Cl molecule", I presume you mean an isolated (gas-phase) molecule in a vacuum box? I presume also that you expect the bands with zero intensity to be Raman active?
I've never actually tested Raman spectra on a molecule-in-a-box model (IR seems to work reasonably well), so I'd have to see your output files.
Best wishes,
Jonathan
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OK -- this is weird, but I still can't see the attachments. Can you message me directly: j.m.skelton[at]bath[dot]ac[dot]uk?
Jonathan
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Hi Yuhang,
Thanks for sending the files -- and apologies for my apparent inability to use the GitHub mailing system properly (!).
I believe I've found the problem. All the calculated dielectric tensors in your HSE 06 Raman.yaml
are the same (i.e. all displacements, for all the bands you calculated).
I can think of three possible causes:
(1) Your band selection (--bands
) for the HSE 06 calculation somehow triggered a bug that causes phonopy-raman
to write out the same structure repeatedly -- the easiest way to check would be to open the Raman-POSCAR-*.vasp
files in a text editor and compare them.
(2) You (accidentally) copied the wrong POSCAR
file when you did your HSE 06 calculations -- if #1 checks out, perhaps check your scripts, etc. to make sure this isn't the issue.
(3) You (or phonopy-raman
) accidentally read in the same OUTCAR
file for all the modes -- I think this is unlikely, but if neither #1 or #2 apply then it's worth investigating.
Can you take a look and let me know what you find?
Best wishes,
Jonathan
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