[Pw_forum] Hubbard coefficients

[Matteo Cococcioni]

Hi Tommaso,

for every perturbation the run should restart from the potential (and
wavefunctions) of the uperturbed run. So you need to save the scratch
directory of the latter and copy it to the one used by the perturbed run
before each calculation. This should be evident from the tutorial files.
Also make sure that diago_thr_init (the threshold for the diagonalization
of the Hamiltonian at each step) is set equal to the value it had at the
last iteration of the unperturbed run, so that the diagonalization at the
first iteration of the perturbed run is equally ccurate. Hope this is not
confusing.

best,

Matteo




On Thu, May 15, 2014 at 11:16 PM, Tommy <neutrinofrancese at gmail.com> wrote:

> Thanks to both Giuseppe Mattioli and Pang Gui for their help!!!
> However, I need to ask one more question about the process for obtaining
> Hubbard coefficients: I follow the tutorials posted with the links, but a
> thing wasn't clear to me. After scf simple calculation, I need to "perturb"
> the system in a range between -0.1 & 0.1 eV. But: do i need to save a file
> for every perturbation induced to the system?
> How can i set to QE to take every previous result and compute the U term?
> Be patient, but I'm alone and i trying to do the best for my thesis!!!
> Best regards,
> Tommaso.
>
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