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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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Units of forces in JDFTx #244

Closed itando01 closed 2 years ago

itando01 commented 2 years ago

Hello

I have just started using jdftx for my electronic structure calculations. During the ionic minimization, I noticed that even though I set my knormThreshold to 0.0001, in Ionic-minimizer, the job ended but some atoms didn't reach this threshold. My question are:

  1. does the knormThreshold control the force/gradient stopping criteria on each ion position
  2. what are the units of force in JDFTx, is it Ha/Bohr?

Thank you for your time

shankar1729 commented 2 years ago

Forces are in Hartree/Bohrs indeed, and the stopping criterion is on the RMS force component (and not the max, unlike some other codes).

Best, Shankar

cote3804 commented 7 months ago

Update:

JDFTx now includes the max force component as a stopping criterion. Specify maxThreshold yes in the input file to use the max force component instead of the RMS.