LEFG

LEFG = .TRUE. | .FALSE.
Default: LEFG = .FALSE. 

Description: The LEFG computes the Electric Field Gradient at positions of the atomic nuclei.

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For LEFG=.TRUE., the electric field gradient tensors at the positions of the atomic nuclei are calculated using the method of Petrilli et al. .

The EFG tensors are symmetric. The principal components V_ii and asymmetry parameter η are printed for each atom. Following convention the principal components V_ii are ordered such that:

$|V_{zz}|>|V_{xx}|>|V_{yy}|.$

The asymmetry parameter is defined as $\eta =(V_{yy}-V_{xx})/V_{zz}$. For so-called "quadrupolar nuclei", i.e., nuclei with nuclear spin I>1/2, NMR experiments can access V_zz and η.

Mind: Attaining convergence can require somewhat smaller EDIFF than the default of 1.e-4 and somewhat larger cutoff ENCUT than default with PREC=A. Moreover, the calculation of EFGs typically requires high quality PAW data sets. Semi-core electrons can be important (check with *_pv or *_sv POTCARs) as well as explicit inclusion of augmentation channel(s) with d-projectors.

To convert the V_zz values into the C_q often encountered in NMR literature, one has to specify the nuclear quadrupole moment by means of the QUAD_EFG-tag.

Related tags and articles

QUAD_EFG

Examples that use this tag