Selective atom ecut parameter and a global ecut ?

structure determination,...

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bradraj
Posts: 3
Joined: Sat Jul 14, 2018 7:01 am

Selective atom ecut parameter and a global ecut ?

Post by bradraj » Sat Jul 14, 2018 7:16 am

Is it possible to assign a specific ecut value to a particular atom in the unit cell and a global ecut for the remaining atoms in abinit ?

I am running perovskite structure calculations, where the ecut for the metals will be high and that for the organic molecules will be very low.

it would reduce the computation time if this option of selective ecut is given to the input.

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