NMRCAR.magres
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.
| Mind: Available as of VASP 6.6.0 |
Related tags and articles
Calculating the chemical shieldings, Calculating the electric field gradient