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Date: Wed, 31 May 2006 07:00:00 +0200
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Forum: ADF and ADF-GUI discussions

Topic: How to monitor the progress of SCF convergence?

Link	Post Time	Author	Message Excerpt
174	30 May 2006, 04:05 PM CEST	Alexei Yakovlev	The SCF convergence criterion during geometry optimization is actually more complex than that (I'm not saying this is good). On the first geometry cycle it is simply sconv2. But on the consequentive cycles, except the last, it is calculated as: scftst = max(scfcnv, min(scftst, grdmax/30, 10**(-accnow))) ) here, scfcnv is the first convergence criterion, scftst is the value from the previous geometry cycle, grdmax is max gradient from the last geometry cycle and accnow is the current integration accuracy. So if the integration accuracy is high then ADF will try to converge SCF better because then the gradients are more reliable and contain less numerical noise. I hope this answers your question. Alexei
175	30 May 2006, 05:05 PM CEST	baoilleach	Thanks Alexei, that's a great help. I'll doublecheck these criteria against my log file and hopefully it will all make sense. Noel.

Topic: how to reduce the file t21 size?

Link	Post Time	Author	Message Excerpt
171	30 May 2006, 03:05 AM CEST	scholar	I'm doing frequence calcualtion for some organometallitcs, I want to get some information by means of ADFView, but the t21 file is too large,more than hundreds MB, that to slowly deal with them. How to write the Eprint option to reduce the size. thanks!
173	30 May 2006, 04:05 PM CEST	Alexei Yakovlev	The size of the t21 file does not depend on PRINT or EPRINT options. Its size is usually dermined by the size of the basis set. You can use the pkf utility to see the size of each section and variable to get an idea what takes the most space. You can then delete some of them (not easy but possible, see cpkf utility in the documentation) but be aware that the file may become useless as a restart file or as input for ADFview (depends on what you remove). Alexei

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Received on 2006-05-31 07:00:00