Knowledge Base

Article ID: 1638 - Last Modified:

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: 2
There is no user control over the RMS criterion or number of iterations prior to Suite 2012. From 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.

Back to Search Results

Was this information helpful?

What can we do to improve this information?


To ask a question or get help, please submit a support ticket or email us at help@schrodinger.com.
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles