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Turning off MD calculation
Date: 2013/10/16 06:09
Name: Vijay Shankar   <>

How do you turn off the MD part of the calculation? I used the keyword nomd, but that still does one iteration of MD.

I have a system for which I want to compute the band structure and maximally localized wannier orbitals. I'm using openmx3.7 and I modified the Si.dat in the example for wannier functions to make my input file.

I'm a newbie, and this is my first experience with openmx, please pardon me if this is a stupid question.
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Re: Turning off MD calculation ( No.1 )
Date: 2013/10/23 17:52
Name: T. Ozaki


Do you mean that you want to skip the force calculation?
If so, a keyword

orbitalOpt.Force.Skip on

can be used for that purpose, although both the calculations
of the total energy and forces will be skipped.



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