Selective atom ecut parameter and a global ecut ?

structure determination,...

Moderators: jzwanzig, jolafc

Selective atom ecut parameter and a global ecut ?

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

Return to Input file

Who is online

Users browsing this forum: No registered users and 1 guest