Dear all, does anyone know how to get the orientation of the principal axes of the EFG tensor with respect to the hyperfine magnetic field in Wien2k? I need this information in order to compare EFG calculations with NMR experimental data. Below is an excerpt from the output file of the EFG calculations in my system. I didn't find anywhere the explanations for the parameters named "MAIN DIRECTIONS OF THE EFG" and "ANGLE WITH OLD X-AXIS". I assume the EFG value given corresponds to the principal component Vzz, am I right?
Thank you for the help. Jair Freitas :EFG001: EFG = -0.03827 *10**21 V / m**2 V20 TOT/SRF= 0.02249 0.00629 V22 TOT/SRF= -0.01411 0.00550 V22M TOT/SRF= -0.02098 0.00608 V21 TOT/SRF= -0.00013 0.00005 V21M TOT/SRF= 0.00165 0.00135 -0.02709 -0.02098 -0.00013 -0.03827 0.00000 0.00000 -0.02098 0.00113 0.00165 0.00000 0.01214 0.00000 -0.00013 0.00165 0.02596 0.00000 0.00000 0.02614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5344 -0.0425 0.5330 1.0000 0.1017 -0.0117 -0.1244 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 28.2