Author Topic: geometry optimization taking too much time?  (Read 1420 times)

0 Members and 1 Guest are viewing this topic.

Offline meetmyth

  • New QuantumATK user
  • *
  • Posts: 1
  • Country: in
  • Reputation: 0
    • View Profile
geometry optimization taking too much time?
« on: March 4, 2015, 04:01 »
Sir, Im running geometry optimization of  MoS2(5x5) with k sampling 5x5x3 in intel  i3, 3220, 3.30GHz system. started on 25-Feb and still running (4-Feb), is it ok?
« Last Edit: March 4, 2015, 06:07 by meetmyth »

Offline Umberto Martinez

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 479
  • Country: dk
  • Reputation: 26
    • View Profile
Re: geometry optimization taking too much time?
« Reply #1 on: March 4, 2015, 08:31 »
Probably not.
In your output/log file you can read how many force steps have been done done and how the forces are converging.
Also, you can open in the viewer the trajectory file if you set the trajectory file name.
All of this will give you a good idea of what is going on.