[QE-users] new qe superfeatures

[Iurii TIMROV]

Dear Alex,


> 2) Among new features "pdos in local basis" is mentioned. What exactly is meant here? Is any example available?


Please see the Appendix in this paper: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.104402


Currently there is no example in QE. However, if you want to use this feature then simply set diag_basis=.true. in the input file of the projwfc.x program. Also note that since this is a new feature it is in the experimental stage, i.e. it should work properly but please check carefully the results and report to this forum if you find something weird.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Aleksandra Oranskaia <aleksandra.oranskaia at kaust.edu.sa>
Sent: Monday, January 17, 2022 10:52:35 AM
To: Quantum Espresso users Forum
Subject: [QE-users] new qe superfeatures

Hello dear users and developers,

1) I just noticed a new feature with additional k-points for getting exx band dispersions. I am a bit confused: previously one had to use wannier90 trick for exx bands (https://mattermodeling.stackexchange.com/questions/1176/calculating-hse06-band-structures-on-quantum-espresso) as the bands require nscf calculations that were not doable with hybrid functionals in qe.
If now exx bands are possible to plot without the trick - can any basic example be provided? Please.

2) Among new features "pdos in local basis" is mentioned. What exactly is meant here? Is any example available?

Many thanks for your response!

--
Best wishes,
Alex (she/her/hers),
phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/

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