On 2009/03/21 Saturday 23:53:40 artee sharma wrote: > Dear Stefano. > thanks for reply. my conv_thr in input file is 1.0e-5? i have a large 1e-8 or lower should be better for relaxation > system, takes too much time to convarage, so kept it low. Shall i decrease > it by further one order? > latest output is showing: > Total force = 0.023049 Total SCF correction = 0.002483 > so i think my system has not converged yet, force is high. I think so. Since your system is a large one, maybe your should optimize it via common MD before SCF calculation.
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