Difference between revisions of "Castep2nqi.m"
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nqi=castep2nqi(V,Q,I) | nqi=castep2nqi(V,Q,I) | ||
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V - EFG tensor from CASTEP output, a.u. | V - EFG tensor from CASTEP output, a.u. | ||
Revision as of 18:47, 5 June 2026
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
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
