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Hi,
I used Quantum ESPRESSO to calculate the forces. For the harmonic calculation, I obtained an error (using optimize) of 1.6%, but for the anharmonic calculation, the error reached 97%, even though all calculations were well converged.
I followed the steps from the provided link. https://alamode.readthedocs.io/en/latest/faq.html#frequently-asked-questions-faq
I checked the total forces in the unstrained cell, and they are zero. I also provided atomic positions with high precision.
My questions are:
is it reasonable to obtain 97% error in the anharmonic calculation?
Should I reduce the force threshold to below 0.01?
sincerely
H. BOUAFIA
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Hi,
I used Quantum ESPRESSO to calculate the forces. For the harmonic calculation, I obtained an error (using optimize) of 1.6%, but for the anharmonic calculation, the error reached 97%, even though all calculations were well converged.
I followed the steps from the provided link.
https://alamode.readthedocs.io/en/latest/faq.html#frequently-asked-questions-faq
I checked the total forces in the unstrained cell, and they are zero. I also provided atomic positions with high precision.
My questions are:
is it reasonable to obtain 97% error in the anharmonic calculation?
Should I reduce the force threshold to below 0.01?
sincerely
H. BOUAFIA
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