> 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,
... No wonder, because 65 is smaller than 90. Solution: in vibra.h change parameter (maxa = 178) - or whatever number you like, - and recompile. Good luck Andrei Postnikov
