LEFG: Difference between revisions
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<tt>*_pv</tt> or <tt>*_sv</tt> POTCARs) as well as explicit inclusion of augmentation channel(s) with ''d''-projectors. | <tt>*_pv</tt> or <tt>*_sv</tt> POTCARs) as well as explicit inclusion of augmentation channel(s) with ''d''-projectors. | ||
To convert the ''V''<sub>zz</sub> values into the ''C''<sub>q</sub> often encountered in NMR literature, one has to specify the nuclear quadrupole moment by means of the {{TAG|QUAD_EFG}}-tag. The output of <math>C_q</math> is in MHz. See references {{Cite|pyykko:molphys:2008}} and Ref. {{Cite|pyykko:molphys:2017}} for a compilation of nuclear quadrupole moments. | To convert the ''V''<sub>zz</sub> values into the ''C''<sub>q</sub> often encountered in NMR literature, one has to specify the nuclear quadrupole moment by means of the {{TAG|QUAD_EFG}}-tag. | ||
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The output of <math>C_q</math> is in MHz. See references {{Cite|pyykko:molphys:2008}} and Ref. {{Cite|pyykko:molphys:2017}} for a compilation of nuclear quadrupole moments. | |||
<math>C_q = \frac{e Q V_{zz}}{h}</math> | <math>C_q = \frac{e Q V_{zz}}{h}</math> | ||
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<math>^{27}\mathrm{Al}</math> is the stable isotope of Al with a natural abundance of 100% and <math>Q = 146.6</math>. The stable isotopes <math>^{12}\mathrm{C}</math> and <math>^{13}\mathrm{C}</math> are not quadrupolar nuclei, however, the radioactive <math>^{11}\mathrm{C}</math> is. It has <math>Q = 33.27</math>. For Si it is pointless to calculate a <math>C_q</math> since all stable isotopes have <math>I \le 1/2</math>. No moments are known for the other isotopes. | <math>^{27}\mathrm{Al}</math> is the stable isotope of Al with a natural abundance of 100% and <math>Q = 146.6</math>. The stable isotopes <math>^{12}\mathrm{C}</math> and <math>^{13}\mathrm{C}</math> are not quadrupolar nuclei, however, the radioactive <math>^{11}\mathrm{C}</math> is. It has <math>Q = 33.27</math>. For Si it is pointless to calculate a <math>C_q</math> since all stable isotopes have <math>I \le 1/2</math>. No moments are known for the other isotopes. | ||
--!> | |||
'''Beware''': for heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects. | '''Beware''': for heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects. | ||
Revision as of 13:20, 27 February 2025
LEFG = .TRUE. | .FALSE.
Default: LEFG = .FALSE.
Description: The LEFG computes the Electric Field Gradient at positions of the atomic nuclei.
For LEFG=.TRUE., the electric field gradient tensors at the positions of the atomic nuclei are calculated using the method of Petrilli et al. [1].
The EFG tensors are symmetric. The principal components Vii and asymmetry parameter η are printed for each atom. Following convention the principal components Vii are ordered such that:
The asymmetry parameter is defined as . For so-called "quadrupolar nuclei", i.e., nuclei with nuclear spin I>1/2, NMR experiments can access Vzz and η.
Beware: 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 Vzz values into the Cq often encountered in NMR literature, one has to specify the nuclear quadrupole moment by means of the QUAD_EFG-tag.