Dear adf-list,
As you requested, here is the latest digest of messages posted on SCM forums. Please come and join the discussion!
| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 73 | 10 Mar 2006, 01:03 PM CET | Stan van Gisbergen | SCF convergence for open-shell Lanthanides is a notoriously difficult problem for any code, for which no "silver bullet" exists to my knowledge. Here are some earlier message to the (discontinued) ADF mailing list that are somewhat related to this topic:
At SCM we are considering to offer new methods to help the SCF convergence for difficult cases. This may also include metal clusters. One option that can already be tried by hand is a multi-step smearing method described here: We are considering to offer an automated version of this method in the next release, ADF2006. Another additional method under consideration is the steepest-descent method by Averill and Painter, as described in Physical Review B 46, 2498 (1992). With either method, one usually ends up with a converged solution containing fractional occupation numbers. One could use such a solution as a starting point for a search for an aufbau solution with integer occupations. Any thoughts/suggestions by ADF users on the desirability of such methods or other SCF methods that are worthwhile to consider will be appreciated. |
Your digest options:
Format of the Digest: HTML
Show Message Text: YES
Show My Messages: YES
Digest Frequency: DAY
Show only new messages since last time I logged in: FALSE
Send digest if no new messages: NO
Time digest sent (based on time zone in your profile): 7 AM
Maximum characters per message in digest: 32000
This digest is being sent to registered members of SCM forums and only because you explicitly requested it. SCM is completely commercial free. Your email address is never disclosed to outside parties. See our FAQ for more information on our privacy policies. You can change or delete your subscription by logging into SCM from the Digest Page. (You must be logged in to change your digest settings.) If you have questions or feedback on the format of this digest please send it to the SCM Webmaster.
Received on 2006-03-11 07:00:01This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET