NMRCAR.magres

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Revision as of 10:39, 16 March 2026 by Huebsch (talk | contribs) (Created page with "{{Available|6.6.0}} The {{FILE|NMRCAR.magres}} file is writte when calculating the chemical shieldings or calculating the electric field gradient if {{TAG|LNMRCAR|T}} (default). The file format followes the [https://www.ccpnc.ac.uk/docs/magres Magres format] in order to allow easy analysis using e.g. [https://ccp-nc.github.io/magresview-2/ magresview] or the Python package [https://ccp-nc.github.io/soprano/intro.html Soprano] {{cite|liborio:jcp:2018}}. Mind that...")
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Mind: Available as of VASP 6.6.0

The NMRCAR.magres file is writte when calculating the chemical shieldings or calculating the electric field gradient if LNMRCAR = T (default). The file format followes the Magres format in order to allow easy analysis using e.g. magresview or the Python package Soprano [1]. Mind that, while the Magres format does not clearly state if the macroscopic susceptibility should be included, here it is included in the chemical shielding.

Related tags and articles

LCHIMAG, LEFG

Calculating the chemical shieldings, Calculating the electric field gradient

Workflows that use this tag

References

  1. ↑ L. Liborio, S. Sturniolo, and D. Jochym, Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS), J. Chem. Phys. 148, 134114 (2018).
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