[ADF-LIST] input file problem

Pier Philipsen philipse at scm.com
Thu Apr 6 17:39:17 CEST 2017

Dear user,

> Op 6 apr. 2017, om 14:01 heeft Robina Ashraf <robina.ashraf206 at yahoo.com> het volgende geschreven:
> 
> Dear all,
> 1.Here is file attached for Hubbard U application for magnetite. It results in low convergence and gives warning.as well as gives zero band gap.

You have tried a value of 0.11. As this seems to lead to a very small gap I would suggest to try a larger U-value. This may also improve the convergence.

> 2. in case of Hubbard U value for fe3o4, should we use separate value for fe2+ and fe3+?

This is indeed possible. In that case you need to define separate types for the different iron atoms, much in the spirit of the BetaIron example (without the spin flip), 

https://www.scm.com/doc/BAND/Examples/BetaIron.html

or simply put them in a different region with the GUI.

Best regards, Pier

> please guide me about it.
> 
> best regards 
> <test run magetite.out>_______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
> https://lists.scm.com/mailman/listinfo/adflist

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.scm.com/pipermail/adflist/attachments/20170406/d14eddf9/attachment-0001.html>


More information about the ADFlist mailing list