Dear all, I'am calculating the exponential vibrationnal entropic prefactor k for a NEB after having calulate the phonons at saddle and initial atomic positions. k=product_3N-3(omega_init)/product_3N-4(omega_saddle).
As I have more than 1000 frequencies, the ASR "simple" is very fast (few seconds) but the ASR "crystal" is very long (several days) and need lot of memory even for a supercalculator without the restart possibility. Even if the final diference in the frequencies is small (<5cm^-1), its becomming huge when I do the product ratio: simple k=10^-5 crystal k=10^-2 Did anyone already face this problem? What is the better option? System is defects in silicon supercell QE 6.3. Regards, Antoine Jay LAAS-CNRS, Toulouse, France.
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