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

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

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