QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: esp on November 1, 2012, 11:36

Title: total energy
Post by: esp 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

Title: Re: total energy
Post by: zh on November 1, 2012, 13:09

Sure, it is, because the transmission calculation should be after the total energy calculation of whole system.

Title: Re: total energy
Post by: Nordland 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.