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

[Yuanchen G. <ycg...@gm...>]

Hello Togo,

Thanks for your reply.

Luckily, my problem was solved. Because the TMAX in the mesh.conf is different from the tmax (the max of temperature when I try to generate fe_v.dat and e_v.dat files.) Thanks!


Best,
Ryan

> On Dec 16, 2020, at 18:58, Atsushi Togo <atz...@gm...> wrote:
> 
> 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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>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
> 
> 
> 
> -- 
> Atsushi Togo
> 
> 
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