Castep2nqi.m
Converts CASTEP EFG tensor (it is printed in atomic units) to NQI 3x3 tensor in Hz that is required by Spinach. Syntax:
nqi=castep2nqi(V,Q,I)
Parameters:
V - EFG tensor from CASTEP output, a.u.
Q - nuclear quadrupole moment, barn
I - nuclear spin quantum number