FROZSL

FROZSL assists in the computation of phonon modes in a crystal.

Output from frozsl_init
Output from frozsl (enter energies in box below)
Include effective charge tensors (enter tensors in box below)
Iterate, using output of frozsl as input to frozsl_init a second time

Input to frozsl_init:
! title line ! space group number (1-230) ! lattice parameters a,b,c,alpha,beta,gamma 1 ! number of displacement amplitudes for frozen phonons 0.2 ! displacement amplitudes 1 ! number of terms in fitting polynomial 2 ! powers of polynomial terms ! number of Wyckoff positions. ! each Wyckoff position on a separate line: atomic symbol, atomic mass, Wyckoff symbol, Wyckoff structural parameters x,y,z (if needed) ! number of k vectors: symbol and parameters a,b,c (if needed) ! each k vector on a separate line ! for each k vector, number of irreps ! each irrep on a separate line

Energy of each frozen mode (millihartrees)

Dielectric tensor and effective charge tensor for the first atom of each Wyckoff position.