ML MOPOT IJM: Difference between revisions
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Description: Specifies the list of Morse potential pairs used as auxiliary potentials in thermodynamic integration ({{TAG|VCAIMAGES}}). | Description: Specifies the list of Morse potential pairs used as auxiliary potentials in thermodynamic integration ({{TAG|VCAIMAGES}}). | ||
---- | ---- | ||
The number of pairs must be equal to {{TAG|ML_MOPOT_NM}}. Each pair is defined one after the other. | This parameter specifies the pairs for which the following Morse potential will be used | ||
<math> | |||
V(r) = D_e (1-e^{-\beta(r-r_{e})})^2 - 1. | |||
</math> | |||
The number of pairs must be equal to {{TAG|ML_MOPOT_NM}}. Each pair is defined with the atom indices from the [[POSCAR]] file one after the other. | |||
'''Example''': | |||
{{TAG|ML_MOPOT_NM}} = 3 | |||
{{TAG|ML_MOPOT_IJM}} = 7 8 10 11 13 14 | |||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 12:26, 19 March 2026
ML_MOPOT_IJM = [integer array]
Default: ML_MOPOT_IJM = none
Description: Specifies the list of Morse potential pairs used as auxiliary potentials in thermodynamic integration (VCAIMAGES).
This parameter specifies the pairs for which the following Morse potential will be used
[math]\displaystyle{ V(r) = D_e (1-e^{-\beta(r-r_{e})})^2 - 1. }[/math]
The number of pairs must be equal to ML_MOPOT_NM. Each pair is defined with the atom indices from the POSCAR file one after the other.
Example:
ML_MOPOT_NM = 3 ML_MOPOT_IJM = 7 8 10 11 13 14
Related tags and articles
ML_LMLFF, ML_LCOUPLE, ML_ICOUPLE, ML_RCOUPLE, ML_NATOM_COUPLED, ML_LEMPPOT, ML_EMPPOT_RCUT, ML_SRPOT_B0, ML_SRPOT_N0, ML_SRPOT_S0, ML_MOPOT_NM, ML_MOPOT_DM, ML_MOPOT_RM, ML_MOPOT_RKM