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| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 167 | 25 May 2006, 10:05 AM CEST | bluemolecule | [quote:e0e49f50a7="Alexei Yakovlev"]Sorry, I forgot to answer the question about convergence. The SCF and gradient convergence criteria are completely different things. They use different units so you cannot compare them directly. But in general, if you want tighter geometry optimization criterion, you should also use better integration and SCF convergence.
Alexei That's really nice of you. speaking to integration accuracy, I want to know about the relationship between the number I set(for example, integration=6) and integration grid. For comparison, the "int=ultrafine" which requests a pruned (99,590) grid is a recommended value for DFT calculations of metal systems in Gaussian programme. Maybe I wonder what's the number of integration accuracy that is comparative in ADF programme. |
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Received on 2006-05-26 07:00:01This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET