QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ramkrishna on June 21, 2014, 02:58

Title: Total energy
Post by: ramkrishna on June 21, 2014, 02:58

Dear Sir,
     In case of structure optimization, is it possible to extract the total energy of a system from each step of the trajectory file?

Thanks
Ramkrishna

Title: Re: Total energy
Post by: Umberto Martinez on June 23, 2014, 09:26

configuration=nlread("trajectory_file.nc",Trajectory)[0]
configuration.imageEnergy(0)

for example.
Check the Trajectory entry in the Manual: http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.trajectory.html