NEB simulation

Posted In DFT (Quantum Espresso)
  • Samir Hamad 2 weeks 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
  • Materials Square 1 week ago

    Hello.

    Thank you for using Materials Square.

    Have you referenced this video?: https://youtu.be/bXUQ2CVrbwk

    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.

     

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