I'm trying to find the binding energy between a two-dimensional system and a variety of substrates using OpenMX. Because of the computational cost associated to these large systems, I am simply varying the separation between the 2D system and the substrate and calculating the binding energy as a function of this distance, taking into account BSSE. However, I've noticed that OpenMX spends almost 75% of the runtime calculating forces, which I don't care about. Is there a way to turn off the calculation of the forces? I couldn't find any documentation in the manual...
Thanks,
Felipe
Page: [1]
Re: Turning off calculation of forces( No.1 )
Date: 2015/03/26 13:37
Name: T. Ozaki
Hi,
There is no keyword to do so. However, if you comment out the following line:
if (!orbitalOpt_Force_Skip) time7 += Force(H0,DS_NL,OLP,DM[0],EDM);
in DFT.c, and recompile it, you can skip the force calculation.
This thread is locked.Only browsing is available.
Turning off calculation of forces
Re: Turning off calculation of forces