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QuantumATK => General Questions and Answers => Topic started by: zhangguangping on October 19, 2016, 06:48

Title: tolerance object of the iteration control
Post by: zhangguangping on October 19, 2016, 06:48

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

Title: Re: tolerance object of the iteration control
Post by: Anders Blom on October 19, 2016, 08:46

Yes, largest element in the Hamiltonian.

Title: Re: tolerance object of the iteration control
Post by: zhangguangping on October 19, 2016, 11:59

Quote from: Anders Blom on October 19, 2016, 08:46

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

Title: Re: tolerance object of the iteration control
Post by: Anders Blom on October 19, 2016, 12:27

Correct