Dear Meisam Aghtar, > which parameters should be optimized sequencly in a scf runing? the > parameters are celldm(1),ecutwfc, ecutrho,mixing-beta and K-points.
All of them. > another problem is that for optimizing the ecutwfc the system > converges for some numbers and it doesn't for some more. I have to > mention that there is overlap in davidson diagonalization. > yes, they have such bad manners. As previously mentioned in the forum, observables such as celldm(1) converge much more rapidly than total energy. I do not know about your specific problem, but what I do for in the project I am currently working on is this: I have written a small script that scans a given parameter range (ecutwfc, ecutrho, etc) and minimizes celldm(1) for the specific set using a golden search algorithm, then, plotting the results (for example celldm(1) vs ecutwfc for different k-point sets), I decide which set to use. why do you want to alter mixing beta? Do you have convergence problems? and for ecutrho, it is generally safe to use 10xecutwfc, (remember, I do not know what you are working on, and assuming something straightforward). Please dig more about how ecutrho is used in the code. and it is better to add your affiliation after a post. Merry X-mas everyone! Osman Baris Malcioglu Ph.D. Candidate METU Physics Ankara, Turkey
