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skelton-group / Phonopy-Spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
MIT License
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Error: phonopy-raman: unrecognized arguments #5

Closed KaonashiCN closed 2 years ago

KaonashiCN commented 2 years ago

Dear Jonathan,

I tried to mimic the example you provided for alpha-SiO2. In the last step, I get the error when using the following command: phonopy-raman -p --ir-reps --linewidth-hdf5="kappa-m484848-g0.hdf5" --linewidth-temperature=300

An error is reported： usage: phonopy-raman [-h] [--mesh_yaml ] [--mesh_hdf5 ] [--phonopy_yaml ] [-c ] [--ir_reps_yaml ] [--linewidth_hdf5 ] [--linewidth_temperature ] [-d] [-r [ ...]] [-p] [--amplitude ] [--step_type < delta_q | max_r | norm_x >] [--bands ] [--freq_units < thz | inv_cm | mev | um >] [--ir_reps] [--linewidth ] [--spectrum_range , ] [--spectrum_resolution ] [--instrument_broadening ] [--instrument_broadening_shape ] [-o ] [--data_format dat | csv] phonopy-raman: error: unrecognized arguments: --ir-reps --linewidth-hdf5=kappa-m484848-g0.hdf5 --linewidth-temperature=300

It seems that the parameters after -p are not well recognized.

When I remove the unrecognizable parameters, I get the correct peak position and the wrong linewidth. That at least means I didn't make a mistake before, right?

Raman-Spectrum

Very much looking forward to your reply.

Best wishes,

FlareFun

JMSkelton commented 2 years ago

Hi FlareFun,

It looks like the docs and the code are out of sync.

In the current code, the parameters are written with underscores instead of dashes (hyphens), so the following should work:

phonopy-raman -p --ir_reps --linewidth_hdf5="kappa-m484848-g0.hdf5" --linewidth_temperature=300

Best wishes,

Jonathan

On Sun, 10 Oct 2021 at 13:36, FlareFun @.***> wrote:

Dear Jonathan,

I tried to mimic the example you provided for alpha-SiO2. In the last step, I get the error when using the following command: phonopy-raman -p --ir-reps --linewidth-hdf5="kappa-m484848-g0.hdf5" --linewidth-temperature=300

An error is reported： usage: phonopy-raman [-h] [--mesh_yaml ] [--mesh_hdf5

] [--phonopy_yaml ] [-c ] [--ir_reps_yaml ] [--linewidth_hdf5 ] [--linewidth_temperature ] [-d] [-r [ ...]] [-p] [--amplitude ] [--step_type < delta_q | max_r | norm_x >] [--bands ] [--freq_units < thz | inv_cm | mev | um >] [--ir_reps] [--linewidth ] [--spectrum_range , ] [--spectrum_resolution ] [--instrument_broadening ] [--instrument_broadening_shape ] [-o ] [--data_format dat | csv] phonopy-raman: error: unrecognized arguments: --ir-reps --linewidth-hdf5=kappa-m484848-g0.hdf5 --linewidth-temperature=300 It seems that the parameters after -p are not well recognized. When I remove the unrecognizable parameters, I get the correct peak position and the wrong linewidth. That at least means I didn't make a mistake before, right? [image: Raman-Spectrum] Very much looking forward to your reply. Best wishes, FlareFun — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub , or unsubscribe . Triage notifications on the go with GitHub Mobile for iOS or Android .
KaonashiCN commented 2 years ago

Dear Jonathan,

I apologize for not getting back to you for a week.

The problem has been solved, perhaps you could update the description in Phonopy-Spectroscopy/Examples/a-SiO2/README.md, I'm sure that would help more people.

This comment can be closed.

FlareFun