I am calculating the gruneisen parameter for a structure with 28 atoms in a 1x1x1 supercell and 224 in a 2x2x2 supercell, and I am having some issues with phonopy. When I try to run the calculation I get the following message:
invalid value encountered in true_divide
self._gruneisen = -edDe / self._delta_strain / self._eigenvalues / 2
I tried to increase the cutoff to solve this problem since it was the only solution I found in the internet, but I had no success.
Murtadha Shukur
Increase the cutoff. The cutoff is the maximum energy of the phonons that are considered in the calculation. If the cutoff is too low, then the calculation may not be accurate enough, and you may get a runtime error. Check the structure file. Make sure that the structure file is valid and that it contains all of the necessary information. Try running the calculation on a different machine. It is possible that there is a problem with the machine that you are running the calculation on. Try running the calculation on a different machine to see if the problem persists. Contact the Phonopy developers. If you have tried all of the above and you are still getting a runtime error, then you may need to contact the Phonopy developers for help.
There are a few things you can try to solve the runtime error running phonopy-gruneisen:
Here are some additional tips:
- Make sure that you are using the latest version of Phonopy.
- Use the --verbose flag to get more information about the calculation.
- If you are using a supercell, make sure that the supercell is large enough.
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Styliani Papadopoulou
Thank you so much. I try your practice and i hope you have right
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