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LBONE

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LBONE = .TRUE. | .FALSE.
Default: LBONE = .FALSE. 

Description: LBONE adds the small B-component to the chemical shift tensor.


LBONE restores the small B-component of the wave function inside the PAW spheres in the linear-response calculation of the NMR chemical shift tensor. The POTCARs used in VASP are scalar-relativistic and the AE-partial waves are solutions of the scalar-relativistic Kohn-Sham equation for the spherical atom. These have a large (A) and a small (B) component. The latter is not retained on the POTCAR, but approximately restored when LBONE=.TRUE.[1] {{TAG|LBONE} only affects the one-center valence contributions to the chemical shift. The contribution of the core electrons includes the B-component by default.

Related Tags and Sections

LCHIMAG

References

  1. G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman, J. Chem. Phys. 146, 064115 (2017).

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