I have a problem with the calculation of frequencies in Siesta 3. Once
calculated correctly the FC (in this case is a methane hydrate crystal composed
of 178 atoms), the program vibrator does not allow me retrieve the files. bands
and. vectors from this FC, and I get the following error:
redata: System Name = hidratoFC
redata: System Label = hidratoFCvibra
Number of Atoms = 178
chkdim: ERROR: In fcbuild, dimension maxa = 90. It must be at least
178
I have tried it with crystals with a smaller number of atoms (65) and it works,
Can anyone help me?
Thank you
