This is a warning from lapw0, which indicates that the Fourier expansion of the Coulomb potential may not be well converged. Increase GMAX in case.in2 to 16 to see if this warning disappears.
On Sunday 2019-08-25 12:10, Dr. K. C. Bhamu wrote:
Date: Sun, 25 Aug 2019 12:10:49 From: Dr. K. C. Bhamu <kcbham...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] VK-COUL not well converged: Increase GMAX or decrease NCON 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
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