tolerance in CPHF module

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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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12:46:29 PM PDT - Fri, Sep 16th 2011
You may also be able to set convergence in the property block "convergence 1.0d-4" Can you send me the input and output at bert.dejong@pnnl.gov. It's unclear to me why it would reset. Bert Quote: Sep 16th 6:17 pm Bert, I tried your suggestion. I'm still a bit stuck. I'm doing a calculation within the property module, and it calls the dynamic CPHF module followed by the CPHF module. The "set cphf: thresh" commands sets the correct tolerance for the dynamic CPHF module, but it defaults back to 1d-4 for the second call. I apologize if I'm missing something obvious. Thank you. Quote:Bert Sep 16th 4:23 pm You can set the tolerance by "set cphf:thresh 1.0d-3". The convergence is by default 0.1*tolerance, but can be set by "set cphf:acc 1.0d-4". Bert Quote: Sep 16th 12:54 pm Greetings, I was wondering if there was a way to change the tolerance and convergence criteria in the CPHF module. Specifically, I want to drop "tolerance = 0.10D-03" and "Convergence 1.0D-04" by a few orders of magnitude. Thank you.

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