[Wien] VK-COUL not well converged: Increase GMAX or decrease NCON

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Sun Aug 25 12:10:49 CEST 2019


Dear Experts,
We are running a GGA-PBE calculation on a cubic double perovskite on
Wien2k_19.1 with intel compilers with

 8     10   6   ELPA pxq hm (R-MT*K-MAX,MAX L IN
WF,V-NMT,lib,gridshape,hm/lm)
GMAX=12
We are getting VK-COUL error.

Exact warning is this:  VK-COUL not well converged: Increase GMAX or
decrease NCON
There is no information on mailing list and UG on this warning.
Could someone please explore the meaning of these warnings?

PS: Running scf with dense k-mesh on a scf that was finished with
Wien2k_18.2.

regards
Bhamu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190825/3b2fdd77/attachment-0001.html>


More information about the Wien mailing list