[Pw_forum] SCF correction compared to forces is too large, reduce conv_thr
pemryan at yahoo.cn
Sun Mar 22 03:01:49 CET 2009
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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