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zero penalty energy for constrained moment calculation

Posted: Tue Jun 25, 2024 2:45 pm
by yujia_teng
I'm doing a non-collinear with constrained moment calculation. But the all the relative penalty/constrained terms in OSZICAR are 0. May I ask what is the problem here?

I've attached the input and output below.

Re: zero penalty energy for constrained moment calculation

Posted: Wed Jun 26, 2024 1:15 pm
by pedro_melo
Dear yujia_teng,

From the OUTCAR I can see that you did not set RWIGS (see here wiki/index.php/RWIGS). So the penalty is zero because the integration spheres are not set.

Kind regards,
Pedro