Update dynamical matrix examples

This commit is contained in:
Sievers
2020-06-22 15:26:04 -07:00
parent 3fffe20463
commit 6fbcb84819
7 changed files with 478 additions and 274 deletions

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@ -9,8 +9,8 @@ import numpy as np
""" LAMMPS VARIABLES """
# data files
infile = "silicon_input_file.lmp"
ff_file = "ff-silicon.lmp"
infile = "../Silicon/silicon_input_file.lmp"
ff_file = "../Silicon/ff-silicon.lmp"
# full output useful for testing
lmp = lammps()
@ -38,5 +38,5 @@ dynmat = dynmat.reshape((dynlen, dynlen))
eigvals, eigvecs = np.linalg.eig(dynmat)
# frequencies in THz
omegas = np.sqrt(np.abs(eigvals))
omegas = np.sqrt(np.abs(eigvals))/2/np.pi
print(omegas)