##### Using Vibrations module
v = Vibrations(atoms, name=f'./vibs/vib_{N}')
if not p.isfile(f'./vibs/vib_{N}.all.pckl'):
print('Running vibration calculation')
v.run()
v.combine() # Combine pickle files
# Get frequencies and DOS - i.e # of states per frequency
all_freq = v.get_frequencies()
# if N==38:
# print(v.summary())
# print(all_freq)
(freq, counts) = np.unique(all_freq, return_counts=True)
fold_freq = v.fold(np.real(freq),
np.real(counts),
start=0,
end=np.real(freq.max()),
width=12,
normalize=False)
f_freq = np.array(fold_freq[0])
f_dos = np.array(fold_freq[1])
freq = np.array(freq)
dos = np.array(counts)
# Get number of modes
# e = False
# i=0
# modes = 0
# while not e:
# try:
# v.get_mode(i)
# modes += 1
