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)

Arguments

    V   - EFG tensor from CASTEP output, a.u.

    Q   - nuclear quadrupole moment, barn

    I   - nuclear spin quantum number

Outputs

    nqi  - 3x3 matrix in Hz, ready for input 
           into create.m function

See also

ang2cgsppm.m, eeqq2nqi.m, g2freq.m, hartree2joule.m

Version 2.3, authors: Ilya Kuprov