Re: [Wien] VK-COUL not well converged: Increase GMAX or decrease NCON
NCON is a parameter in case.in0 for the calculation of the Coulomb potential. I think it is better not changing it. On Sunday 2019-08-25 12:49, Dr. K. C. Bhamu wrote: Date: Sun, 25 Aug 2019 12:49:25 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] VK-COUL not well converged: Increase GMAX or decrease NCON Dear Tran, Thanks for explaining the meaning of warnings. Yes, warning disappears by increasing Gmax to 14. What is mean by NCON? In which file it is written and is there any batch command to increase it? Regards Bhamu On Sun, Aug 25, 2019 at 4:17 PM wrote: 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 >Reply-To: A Mailing list for WIEN2k users >To: A Mailing list for WIEN2k users >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 > > >___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] VK-COUL not well converged: Increase GMAX or decrease NCON
Dear Tran, Thanks for explaining the meaning of warnings. Yes, warning disappears by increasing Gmax to 14. What is mean by NCON? In which file it is written and is there any batch command to increase it? Regards Bhamu On Sun, Aug 25, 2019 at 4:17 PM wrote: > 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 > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.tuwien.ac.at> > >To: A Mailing list for WIEN2k users > >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 > > > > > >___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] VK-COUL not well converged: Increase GMAX or decrease NCON
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 Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
