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LEFG

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Revision as of 00:32, 4 December 2012 by Vaspmaster (talk | contribs) (Created page with '{{TAGDEF|LEFG|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: compute the electric field gradients at positions of the atomic nuclei. ---- For {{TAG|LEFG}}=.TRUE., the electric fi…')

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

Description: compute the electric field gradients at positions of the atomic nuclei.

For LEFG=.TRUE., the electric field gradients at the positions of the atomic nuclei are calculated using the method of Ref.^[1].

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References

↑ H. M. Petrilli, P. E. Blöchl, P. Blaha, and K. Schwarz, Phys. Rev. B 57, 14690 (1998).

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