Article ID: 1638 - Last Modified: April 30, 2012
Where can I find out what the number of iterations and convergence criterion settings are for a Prime energy minimization job and how can I change them?
This information is available in the log file of the minimization job. The part of the log file listing this is immediately before the table showing the minimization progress of the job, in the section:
Options chosen for the minimization: Desired final RMS gradient: 1.000000000000000E-002 Maximum number of iterations to achieve self-consistency: 2 Maximum number of TN iterations: 65 Iterations between NBlist/LR updates: 2There is no user control over the RMS criterion or number of iterations prior to Suite 2012. In Suite 2012, you can use the keywords MINIM_NITER and MINIM_RMSG in the input file to set the number of iterations and the final RMS gradient for convergence — see the Prime User Manual for details.
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