Author Topic: understanding the log file  (Read 2641 times)

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Offline HIMANI

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understanding the log file
« 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?

Offline Jess Wellendorff

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Re: understanding the log file
« Reply #1 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

Offline Anders Blom

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Re: understanding the log file
« Reply #2 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.