ML_MOPOT_IJM
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