NMRCAR.magres: Difference between revisions
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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, while the Magres format does not clearly state if the [[:Category:NMR#Magnetic_susceptibility|macroscopic susceptibility]] should be included, here it is included in the chemical shielding. | 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, while the Magres format does not clearly state if the [[:Category:NMR#Magnetic_susceptibility|macroscopic susceptibility]] should be included, here it is included in the chemical shielding. | ||
{{Available|6.6.0}} | {{Available|6.6.0}} | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|LCHIMAG}}, {{TAG|LEFG }} | {{TAG|LCHIMAG}}, {{TAG|LEFG }}, {{TAG|LNMRCAR}} | ||
[[Calculating the chemical shieldings]], [[Calculating the electric field gradient]] | [[Calculating the chemical shieldings]], [[Calculating the electric field gradient]] | ||
Latest revision as of 10:42, 16 March 2026
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