I currently am looking into incorporating charge transfer while using an 2NN MEAM potential.
I aimed to use the qeq/point fix to take care of the charge transfer while using the hybrid/overlay command to combined meam and coul/long (for electrostatics).
I wanted to run some test runs to make sure I fully understand how to use these commands, however whenever I set up a run I instantly run into a segmentation fault error.
My pair style commands look like:
pair_style hybrid/overlay meam coul/long 4.8
pair_coeff * * meam /home/vella/Potentials/libraryLi_H_D_v2.meam Li2NN D /home/vella/Potentials/Li_H_v2.meam Li2NN D
pair_coeff * * coul/long
kspace_style pppm 1.0e-4
where the second pair_coeff command provides the path to the relevant meam files
My fix commands look like:
fix 1 all npt temp 50.0 50.0 0.13 iso 0.0 0.0 1.07
fix 2 all qeq/point 10 4.8 1.0e-6 200 param1.qeq
Where my param1.qeq has the following parameters (taken from the Rappe and Goddard paper (1 is Li and 2 is H))
1 3.006 9.544
2 4.5280 27.7807
I don’t know if there is something I’m obviously doing wrong based on these commands but any insight into the source of the segmentation fault would be appreciated.