ypp

[samaneh]

Dear Developers,
Is that possible to calculate partial dos of electrons
like one that espresso does???
Best
S. Ataei, University of Tehran

[Daniele Varsano]

Dear Samaneh,
at the moment only the total DOS is available.
Best,
Daniele

[deliciousnai]

Dear Daniele,

Can you share me the basic of ypp to calculate band structure and exciton state? I mean the basic of calculation itself, not run level.

Best,
Naima.

[Daniele Varsano]

Dear Naima,
I do not understand what you mean by basic calculation itself, anyway here you can find a new tutorial explaining how to calculate a band structure:
http://www.yambo-code.org/wiki/index.ph ... rial:_h-BN
and here how to analyze an excitonic state:
http://www.yambo-code.org/wiki/index.ph ... e_excitons

Take your time to follow these tutorials step by step.
Best,
Daniele

[haseebphysics1]

at the moment only the total DOS is available.

Dear Daniele,

I have read the following suggested tutorial:
http://www.yambo-code.org/wiki/index.ph ... e_excitons
And I want to know:

1: Is PDOS of electrons have been implemented now? like PDOS in Quantum ESPRESSO

2: If total DOS is available in Yambo how we can calculate that? Does BSE is essential for total DOS? Can I do DOS specta after RPA/TDDFT calculations?

3: I am uncertain about the procedure of how I can conclude and find which electronic states (e.g Bi 5s to W 3d) are playing the roles in electronic transitions and hence absorption spectra. I have computed the spectra from RPA and TDDFT (lrc) and now I want to explain on the basis of detailed electronic transitions.

Thanks,

[Daniele Varsano]

Dear Haseeb,

1: Is PDOS of electrons have been implemented now? like PDOS in Quantum ESPRESSO

No, mostly because as you said it can be done with the post-processing of QE. As the Wfs come from the QE, the PDOS it is the one calculated by QE. In the case of GW correction, there is a shift in energies to be taken into account with respect the KS energies and it can be done easily

If total DOS is available in Yambo how we can calculate that?

Total DOS can be calculated by using ypp (type ypp -H for a summary).

Does BSE is essential for total DOS?

It is not clear to me what do you mean: BSE provides you excitation spectra, the DOS in a ground state property.

Can I do DOS specta after RPA/TDDFT calculations?

Again, see my answer above, DOS is a ground state property and it is done using KS eigenvalues and eigenfunctions.

I am uncertain about the procedure of how I can conclude and find which electronic states (e.g Bi 5s to W 3d) are playing the roles in electronic transitions and hence absorption spectra. I have computed the spectra from RPA and TDDFT (lrc) and now I want to explain on the basis of detailed electronic transitions.

I have already answered to this question, you need to calculate the spectra in transition space (BSE_like) and use ypp to analyze the transitions (ypp -e a) see the tutorials for this. Then, you have the transitions and you can analyze them by looking at the wave functions and their weight. Unfortunately, you cannot have access to this when using lrc as it is implemented in reciprocal space and not in transition space.
Best,
Daniele