Messages

1

General Questions and Answers / Re: Atk performance !

« on: April 11, 2016, 10:20 »

Thank you for your reply Jess Welledorff
For example i ran the calculations with ATK and it takes over 7 hours , my computer works fine  but when i tried to run the calculations over again with quantum espresso it takes more than 2 days ( the same imput file ) then the computer becomes very hard to be used
thank you

2

General Questions and Answers / Atk performance !

« on: April 11, 2016, 10:02 »

Hello everyone !
I did some calculations with Atomistic toolkit and Quantum espresso and i noticed the huge difference if terms of time and complexity. Im wondering what is the deep reason behind this, physically meaning ?
I did the same calculations which requires a huge vacuum ( molecule configuration ) with the same approximation for both codes .
thank you a lot ..