NEB simulation - Materials Square

NEB simulation

Posted In DFT (Quantum Espresso)
  • Samir Hamad 1 year ago
    I did a NEB simulation of a 20 atom big molecule getting protonated and after 3 minutes it was suprisingly done but i didnt get any structures and the image where the energy curve of the structures belong was blank. Could there be some obvious reasons i am not noticing? i used the same input script as in the neb simulation tutorial on youtube
  • 유맑음 1 year ago


    Thank you for using Materials Square.

    Have you referenced this video?:

    But could you give more detail about your simulation?

    It is better to send us for your Input script/Output file.

    Please leave a message about that using the chatting.

    You can find the chatting button on the right-bottom of the page.


Please login or register to leave a response.