Selective ion fixing during the structural relaxation

Total energy, geometry optimization, DFT+U, spin....

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bradraj
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Joined: Sat Jul 14, 2018 7:01 am

Selective ion fixing during the structural relaxation

Post by bradraj » Sat Jul 14, 2018 7:20 am

Is it possible in abinit to fix selective ions in the unit cell during the structural relaxation ?

If a ion like hydrogen is present, which is very naughty and doesn't allow the convergence during structural relaxation.

I would like to fix the hydrogen atom and given freedom to the remaining atoms in the unit cell.


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