About EDIP

Dear colleagues!

As to the bug that was detected, I actually don’t see the negative sign of the force in lines 469-472:
f_ij[0] = forceModCoord_ij * dr_ij[0];

f_ij[1] = forceModCoord_ij * dr_ij[1];
f_ij[2] = forceModCoord_ij * dr_ij[2];
so I see neither anyhting wrong with the line 484:
if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, forceModCoord_ij, dr_ij[0], dr_ij[1], dr_ij[2]);
Have I the corrected version of pair_edip.cpp, you’ve mentionned, Fernan?
And Luca, what do you think about the strange results of calculation of the pressure that were recieved by me?

I have also one question also about this potential, but about the parameter CSP. Before, when I worked with metals (with fcc latice) and potentials such as EAM, the CSP parameter helped me to define the phase (solid, liquid and gas or even mixed). While using this parameter with semiconductors (with diamond lattice) and potentials such as SW, Tersoff and EDIP, I found out that it doesn’t work and I haven’t achieved anything by changing the “compute CSP_l all centro/atom 12, 16 etc.”. Can be this parameter used for “diamond lattice” to define the phase and if yes, are there any specifics (I’ve recieved always the result 0 for both solid Si and liquid Si)? Can anyone advise me something?
I’m looking forward to recieving your help and advices.

With best regards, respectfully yours,
Anton Rudenko