QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: zhangguangping on October 19, 2016, 06:48
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Dear all,
I am now wondering what is the toerance object of the interation control in two-probe system calculation. Say, I set 0.0001 Hartree in Tolerance, then I see when the dE of the self-consistent cyc reach 0.0001, then the convergence is achieved. What is dE? Is it the difference of the max difference between an element of the Hamiltonian or the total energy? I guess it is the former from the manual (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.iterationcontrolparameters.html), but I am not sure.
With best regards,
Guangping Zhang
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Yes, largest element in the Hamiltonian.
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Yes, largest element in the Hamiltonian.
Dear Anders,
Thanks for your kind reply.
By the way, at the moment, in ATK-2015.1, there is only one Mixing variable-HamiltonianVariable, and no DensityMatrixVariable?
Thanks very much.
/Guangping Zhang
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Correct