Hello William, Your output says nothing to me, in the first place, how do you know you're having a problem?.
Mesh cutoff refers to the grid size for numerical integrations in real space (different thing from plane wave codes). Values in the range 300 to 500 Ry should be pretty fine. The larger the finer the grid. But most important is DM.Tolerance parameter; this is what you mostly monitor for convergence. 1.d-3 might be ok, better if 1.d-4. And do not forget M&P grid in k space, metalls need the equivalent of some few hundred k-points per primitive cell. Good luck, Roberto On 06/23/2015 03:46 PM, [email protected] wrote:
Thanks Roberto, I have problem with the Mesh cutoff convergence 1_300_Ry/RUN.out:siesta: Total = -2372.317138 2_320_Ry/RUN.out:siesta: Total = -2372.317138 3_340_Ry/RUN.out:siesta: Total = -2372.317138 4_360_Ry/RUN.out:siesta: Total = -2372.317138 5_380_Ry/RUN.out:siesta: Total = -2372.317356 6_400_Ry/RUN.out:siesta: Total = -2372.214550 7_420_Ry/RUN.out:siesta: Total = -2372.213248 8_440_Ry/RUN.out:siesta: Total = -2372.213248 9_460_Ry/RUN.out:siesta: Total = -2372.213010 10_480_Ry/RUN.out:siesta: Total = -2372.213010 11_500_Ry/RUN.out:siesta: Total = -2372.213010 12_520_Ry/RUN.out:siesta: Total = -2372.316896 13_540_Ry/RUN.out:siesta: Total = -2372.542573 14_560_Ry/RUN.out:siesta: Total = -2372.316896 15_580_Ry/RUN.out:siesta: Total = -2372.740691 16_600_Ry/RUN.out:siesta: Total = -2372.740691 Do you have any advice for me about these systems?
