Re: [Phonopy-users] Error when do qha calculation on phonopy

[Atsushi T. <atz...@gm...>]

Hi,

Which version of phonopy and which example did you use?

Togo

On Thu, Dec 17, 2020 at 2:49 AM Yuanchen Gao <ycg...@gm...> wrote:
>
> Hello everyone,
>
> When I use phonopy to do qha calculation, I type the command
> “
> phonopy-qha -p --tmax=420 --eos=‘birch_murnaghan' --efe fe-v.dat e-v.dat thermal_properties.yaml--{0.88,0.92,0.96,1.0,1.04,1.08,1.12}
>
> “
>
> After that, it did provide the qha-eos fitting results, but didn’t do the plot work, and raise error information as below
>
> “
> Traceback (most recent call last):
>   File "/Library/Frameworks/Python.framework/Versions/3.6/bin/phonopy-qha", line 246, in <module>
>     main(get_options())
>   File "/Library/Frameworks/Python.framework/Versions/3.6/bin/phonopy-qha", line 191, in main
>     verbose=True)
>   File "/Library/Frameworks/Python.framework/Versions/3.6/lib/python3.6/site-packages/phonopy/api_qha.py", line 116, in __init__
>     self._qha.run(verbose=verbose)
>   File "/Library/Frameworks/Python.framework/Versions/3.6/lib/python3.6/site-packages/phonopy/qha/core.py", line 168, in run
>     el_energy = self._electronic_energies[i]
> IndexError: index 43 is out of bounds for axis 0 with size 43
> (base)
> (base)
>
> “
>
> I also put a screenshot in attachment.
>
> I wonder does anyone can help me with that? I really have no idea. Thank you so much!
>
>
>
> Best,
> Ryan Gao
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-- 
Atsushi Togo