Re: [QE-users] Problems with DFT+U and spin-orbit coupling

2018-10-21 Thread Payal Chaudhary 5-Yr IDD Material Sci. & Tech.
I'm attaching the input files here. On Mon, Oct 22, 2018 at 10:30 AM Payal Chaudhary 5-Yr IDD Material Sci. & Tech. wrote: > Dear users, > > I am trying to do DFT+U calculations on a system which involves spin-orbit > coupling. When the calculations are done without considering spin-orbit > coup

[QE-users] Problems with DFT+U and spin-orbit coupling

2018-10-21 Thread Payal Chaudhary 5-Yr IDD Material Sci. & Tech.
Dear users, I am trying to do DFT+U calculations on a system which involves spin-orbit coupling. When the calculations are done without considering spin-orbit coupling, or without using +U, the program runs without errors. When the two are included together, there is the following error during DOS