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Turning off calculation of forces
Date: 2015/03/25 10:20
Name: Felipe Jornada

Dear all,

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...


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Re: Turning off calculation of forces ( No.1 )
Date: 2015/03/26 13:37
Name: T. Ozaki


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.



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