Hamiltonian Derivatives

[gozde]

Hello,
I succeed to obtain hamiltonian derivatives for structures which have unitcell composed of 2, 3 and 4 atoms. However, executation tasks do not progress even one step in unitcell containing 24 atoms. I heva used thight parameters to obtain phonon dispersion accurately and I achieved. I guess this problem can be originated from high accuracy of the parameters of the LCAO calculator because I use, analysis from file (optimized bulk structure) before the study objects. Unfortunately executation task stays on the same step 1/73 for hours and does not progress.
Do you have any suggestion to make progress?

[Ulrik G. Vej-Hansen]

Note that Hamiltonian Derivatives repeats your input cell to create a supercell, so it is expected that it will take a long time, especially with tight calculator settings.

[gozde]

Actually the main problem arises when qatk performing the Fermi level calculation. This first task, unfortunately is not over. You can find the log files at the attachmenet.

[gozde]

Can you suggest any recipe to overcome this problem?

[gozde]

Hello again,
Hamiltonian derivatives calculation has been completed by increasing atomic displacement from 0.01 Ang to 0.1 Ang. I know that Hamiltonian derivatives is calculated via finite difference method, so increasing the default value of atomic displacement gives the wrong result?