« previous next »
Pages: [1]   Go Down

Author Topic: total energy  (Read 3213 times)

0 Members and 1 Guest are viewing this topic.

Offline esp

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 318
  • Country: us
  • Reputation: 3
    • View Profile
    • University of Minnesota
total energy
« on: November 1, 2012, 11:36 »
i would like to calculate the total energy for a few configurations .. is this a long calculation or relatively fast? compared to a transmission calc
Logged

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: total energy
« Reply #1 on: November 1, 2012, 13:09 »
Sure, it is, because the transmission calculation should be after the total energy calculation of whole system.
Logged

Offline Nordland

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 812
  • Reputation: 18
    • View Profile
Re: total energy
« Reply #2 on: November 1, 2012, 15:49 »
It depends on the number of energy points and k-points in your transmission spectrum, but using standard normal parameters the total energy is much faster.
Logged
Pages: [1]   Go Up
« previous next »