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SSCHAcode / python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
GNU General Public License v3.0
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The generated structural atoms are too closed #151

Closed woyolo990422 closed 1 year ago

woyolo990422 commented 1 year ago

I am calculating a 64 atom (4 × 4× 4) The supercell, with a temperature of 10000K, generates a structural displacement that is too large, resulting in some atoms being too far apart, resulting in a force that is too large for sscha to read properly.

woyolo990422 commented 1 year ago

If I use the phonopy interface, I will have this problem. If I use phonon files directly calculated from QE, I will not have this problem

mesonepigreco commented 1 year ago

Hi, we have some issues with the phonopy interface. There is a bug in reading from phonopy. As a rule of thumb, always use the quantum espresso format to read the dynamical matrix.