Hi!
I'm trying to run the EMD method using the built in MoS2 potential. For
orthogonal boxes it works fine
xyz.in:
1350 744 5 0 0 0
1 1 1 28.33917984 27.26938851539536 31.0
but if the box is triclinic
xyz.in:
1350 744 5 1 0 0
1 1 1 28.33917984 0.0 0.0 0.0 27.26938851539536 0.0 0.0 0.0 31.0
it seem to output -nan and inf in column 7-11 in the hac.out file.
Is this a bug or a feature? Can I still trust the hac results and compute the
thermal conductivity manually?
Cheers!
Fredrik Eriksson