[QE-users] ASR:?==?utf-8?q? "simple" and "crystal" for huge systems

[JAY Antoine]

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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