Testing POTIM for structure relaxation
Posted: Mon Dec 18, 2006 2:30 pm
Hi
I have a monoclinic molecular crystal with C,H,O and Br. Which range of values for parameter POTIM could be more appropiate? I know that each system has its optimum value, but in your experience what values should be tested? I am optimizing the structure of the crystal with ISIF = 3, ISYM=2, EDIFFG = -0.01 and IBRION = 2. I have tested POTIM = 0.15, 0.3, 0.5 AND 0.8 but I do not find out which the best. I only run 10 cycles per value of POTIM, maybe is a very short number of cycles in order to test that parameter. What do you think? Any ideas, hints, clues ...?
I have a monoclinic molecular crystal with C,H,O and Br. Which range of values for parameter POTIM could be more appropiate? I know that each system has its optimum value, but in your experience what values should be tested? I am optimizing the structure of the crystal with ISIF = 3, ISYM=2, EDIFFG = -0.01 and IBRION = 2. I have tested POTIM = 0.15, 0.3, 0.5 AND 0.8 but I do not find out which the best. I only run 10 cycles per value of POTIM, maybe is a very short number of cycles in order to test that parameter. What do you think? Any ideas, hints, clues ...?