QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on May 28, 2015, 08:22

Title: optimisation taking alot of time
Post by: HIMANI on May 28, 2015, 08:22

Sir,
I have made an interface of Si-Sio2-Al2o3 and hydrogen passivated it. I needed to optimise the structure so i have put the structure on optimisation but it is running from quite long time now. The structure is having 510 atoms. Can u please tell me how much more time it will take?
I m having an i7 PC with 12 GB RAM.

Title: Re: optimisation taking alot of time
Post by: Jess Wellendorff on May 28, 2015, 08:52

Hi.

In general, it is impossible to say exactly how long time a geometry optimization will take, especially for large structures with many degrees of freedom. But you can look at the calculation output to see if the optimization is proceeding as expected (forces get smaller) and to estimate how many more optimization steps are needed. Simply look for the string "Forces step" in the ATK output.