Hi,

The short answer to your question: you're using too small RMT value for oxygen. It results in too big basis size and therefore effects the computational time.

The best is to select RMT being close to the default values specified in Zn.xml and O.xml. Thus, the default value for O is rmt="1.45". For Zn the default rmt="2.0" but in this case 1.45+2.0 is larger than the Zn-O bond length (3.394). So one needs to decrease rmt of Zn to, e.g., rmt="1.9".

Best,
Dmitrii
(exciting team)

Hi Murad,

I also run your system. It works fine and converges within 15 iterations.
Which exciting version are you actually using?

Dmitrii

Same version as me.
Check INFO.OUT.
Does it stop in your case with the message "Convergence targets achieved. Performing final SCF iteration"?

A few hints:

- If you're playing with rmt's you should be aware that in this case one has to additionally modify your species parameters (which goes beyond the standard code usage).

- To be able to compare your results with others, one has to be sure that you reached convergence wrt rgkmax and ngridk

Best,
Dmitrii