QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on June 17, 2015, 06:24

Title: understanding the log file
Post by: HIMANI on June 17, 2015, 06:24

Please specify what is the meaning of dE, dH, E, force steps and other parameters in a log file?

Title: Re: understanding the log file
Post by: Jess Wellendorff on June 17, 2015, 09:46

E: electronic total energy
force: Hellman-Feynman force

In the self-consistent field loop (dE nad dH are minimized):
dE:  change of total energy
dH: change of Hamiltonian matrix elements

Title: Re: understanding the log file
Post by: Anders Blom on June 17, 2015, 11:08

E and dE in the selfconsistent loop is actually not total energy, because that's rather expensive to compute in LCAO, so we don't do that. Instead this is the "band structure energy", i.e. the sum of the energies of all occupied states, essentially.

dH is indeed the change in the Hamiltonian, and more specifically the largest matrix element change.