[QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW?

[Brian de Keijzer]

Hi all, 


Would anyone know how one retrieves the dipole matrix elements from bands.x (or in another way?)?

Any help is appreciated. 


Bests, 

Brian de Keijzer

> On 25 Jul 2023, at 16:09, Brian de Keijzer <briandekeyzer at hotmail.com> wrote:
> 
> Hi Paolo,
> 
> Thank you for your answer’
> 
> Bands.x had caught my eye before but I did not notice how to make it output transition dipole moments. How would one compute those?
> 
> Meanwhile I managed to indeed get hdf5 output. That’s great! If there is a native way to obtain the values I want it’s preferable tho.
> 
> Best regards,
> 
> Brian de Keijzer
> 
>> On 25 Jul 2023, at 13:37, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
>> 
>> I think code "bands.x" can compute dipole matrix elements.
>> 
>> About direct access to wavefunctions: the default fortran binary format is basically unreadable except via the routines of QE. One may optionally write hdf5 files that are much easier to read with external utilities, though.
>> 
>> Paolo
>> 
>>> On 7/25/23 10:40, Brian de Keijzer wrote:
>>> [You don't often get email from briandekeyzer at hotmail.com. Learn why this is important at https://aka.ms/LearnAboutSenderIdentification ]
>>> Hi all,
>>> New QE users here. I’ve used QE so far to compute band structures for crystals. I am however very much interested in calculating the dipole matrix elements for said crystals. Does QE have a module that allows one to do this? If so, how would that work?
>>> Moreover, I have read that it is possible to use the wave functions directly. That would allow me to compute the dipole elements. Unfortunately most posts that I come across appear to be a bit dated tho. What would be the best way to access the wave functions using more recent versions of e.g. Python? I’ve come across postqe but that appears to no longer be in development nor does the installation work on my Python 3.9 distribution.
>>> Anyhow; I’m looking to learn how to compute k-dependent transition dipole moments in QE. It would be awesome if anyone would want to provide an outline of how such a thing is to be done using the latest version of QE.
>>> Bests,
>>> Brian de Keijzer
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>> 
>> -- 
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222