Hello all! Thanks for all the help so far!
I'm now having an issue getting dDmax in my SCF calculations to move anywhere below 1.0: siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -55279.4019 -54866.8984 -54866.8984 1.8078 -4.1119 timer: Routine,Calls,Time,% = IterSCF 1 78511.227 96.73 elaps: Routine,Calls,Wall,% = IterSCF 1 3972.463 97.47 siesta: 2 -56569.5706 -54935.4817 -54998.0432 1.4103 -0.6808 siesta: 3 -56458.1370 -54943.8818 -55040.7807 1.2056 -1.5842 siesta: 4 -56653.2502 -54947.8429 -55036.0493 1.8025 -1.2048 siesta: 5 -56850.7918 -54948.5110 -55021.8909 1.6664 -1.9393 siesta: 6 -56925.8454 -54947.7056 -55013.4623 1.9448 -2.1386 siesta: 7 -56988.6476 -54945.1035 -55005.7856 1.9900 -2.1200 siesta: 8 -56903.7554 -54942.1942 -54995.7603 2.0173 -2.4747 siesta: 9 -56889.2759 -54938.0499 -54997.5861 2.0881 -2.2071 siesta: 10 -56777.1928 -54934.0747 -54989.4649 2.1059 -2.4257 siesta: 11 -56776.7970 -54928.9014 -54988.8325 2.1666 -2.2701 I have tried raising the electronic temperature (quite high now actually), I've systematically adjusted the mixing parameters, my energy cutoff is at 400 Ry, I'm using 18 k-points. The system I'm studying is a bulk Aurivillius phase (n=3) with Ti on the B site and La on the A site. It is non magnetic (600 electrons included in the calculation). Specifically Aurivillius phases are a perovskite structure layered between (BiO2)2+ layers. Can anyone point me in a direction which would allow me to figure out what is going on? Cheers, Rob
