[Wien] Convergence problem

Dear users I am running optimization calculation fro a ternary alloy at 25% doping concentration. The lattice constant is 4.87. for -5, 0, 5 values , convergence is not taking place for these values (-5, 0, 5). I have increased and decreased the mixing factor from 0.20 in case.in0 file, also i

Re: [Wien] Convergence problem

In case your host is an insulator, alloying may turn it into a metal (depending in details). Then the convergence on a coarse k-mesh will be bad. As a work around, you can try to add temperature smearing (TEMP option in case.in2) with the value of 0.003 Ry. The obtained total energy should be

Re: [Wien] Convergence problem

I am not certain I fully agree with the idea of using 0.003 in case.in2 and TEMP. I normally use TEMPS and 0.018 (which is room temperature), TEMPS is much more rigorous than TEMP. That said, without information about why/how it is not converging it is not possible to say much beyond changing the

Re: [Wien] Convergence problem

Dear Oleg and Laurence thank you so much for suggestions. I used larger k-mesh and it is working now quite well.yes there were typo mistakes while writing the file names. True Regards M. Sajjad On Tue, Jan 14, 2014 at 12:54 AM, Laurence Marks l-ma...@northwestern.eduwrote: I am not certain I