NGYROMAG: Difference between revisions
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NGYROMAG = gamma_1 gamma_2 ... gamma_N | NGYROMAG = gamma_1 gamma_2 ... gamma_N | ||
where one should specify one number for each of the ''N'' species on the {{FILE|POSCAR}} file. | where one should specify one number for each of the ''N'' species on the {{FILE|POSCAR}} file, i.e. if C, H, N, and O are listed as species in the {{FILE|POSCAR}} file, then there should be four numbers in {{TAG|NGYROMAG}}, regardless of how many total atoms there are. | ||
If one does not set {{TAG|NGYROMAG}} in the {{FILE|INCAR}} file, VASP assumes a factor of 1 for each species. | {{NB|important|If one does not set {{TAG|NGYROMAG}} in the {{FILE|INCAR}} file, VASP assumes a factor of 1 for each species.}} | ||
{{TAG|NGYROMAG}} is given in units of MHz/T, see | {{TAG|NGYROMAG}} is given in units of MHz/T, see Ref. {{Cite|gyromag:web}} for a table of different gyromagnetic ratios. A more extensive list is available on {{Cite|gyromag:database:web}} which converts isotopic magnetic moments from Ref. {{Cite|gyromag:book:2019}} and converts them using the definition of the gyromagnetic ratio defined in Ref. {{Cite|tiesinga:revmodphys:2021}}. | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|LHYPERFINE}} | {{TAG|LHYPERFINE}} | ||
[[Calculating the hyperfine coupling constant]] | |||
{{sc|NGYROMAG|Examples|Examples that use this tag}} | {{sc|NGYROMAG|Examples|Examples that use this tag}} | ||
Latest revision as of 11:41, 12 May 2025
NGYROMAG = [real array]
Default: NGYROMAG = NTYP*1.0
Description: NGYROMAG specifies the nuclear gyromagnetic ratios (in MHz, for H0 = 1 T) for the atomic types on the POTCAR file.
By means of the NGYROMAG-tag one can specify the nuclear gyromagnetic ratio:
NGYROMAG = gamma_1 gamma_2 ... gamma_N
where one should specify one number for each of the N species on the POSCAR file, i.e. if C, H, N, and O are listed as species in the POSCAR file, then there should be four numbers in NGYROMAG, regardless of how many total atoms there are.
| Important: If one does not set NGYROMAG in the INCAR file, VASP assumes a factor of 1 for each species. |
NGYROMAG is given in units of MHz/T, see Ref. [1] for a table of different gyromagnetic ratios. A more extensive list is available on [2] which converts isotopic magnetic moments from Ref. [3] and converts them using the definition of the gyromagnetic ratio defined in Ref. [4].
Related tags and articles
Calculating the hyperfine coupling constant
- ↑ Gyromagnetic ratio, www.wikipedia.org (2025)
- ↑ Konstantin's gyromagnetic ratio table, https://www.kherb.io (2025)
- ↑ N. J. Stone, TABLE OF RECOMMENDED NUCLEAR MAGNETIC DIPOLE MOMENTS: PART I, LONG-LIVED STATES, (2019), p.13-43.
- ↑ E. Tiesinga, P. Mohr, P. Newell, and B. Taylor, CODATA recommended values of the fundamental physical constants: 2018*, Rev. Mod. Phys. 93, 025010 (2021).