Re: [QE-users] Error during calculation U parameter with hp.x

; but there are also other tools, e.g. in Python (I believe `qe_tools` or similar). Hope this helps. Best, Lorenzo Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials

Re: [QE-users] Error while phonon calculation (ph.x)

youBestHasan On Fri, May 24, 2024 at 5:13 PM Lorenzo Bastonero <lbast...@uni-bremen.de> wrote:If you’re using PBEsol there is a chance that it (wrongly) describes it as a (band) metal.Lorenzo Lorenzo BastoneroPhD StudentU Bremen Excellence Chair,Bremen Center for Computa

Re: [QE-users] Error while phonon calculation (ph.x)

If you’re using PBEsol there is a chance that it (wrongly) describes it as a (band) metal. Lorenzo Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes

Re: [QE-users] Error while phonon calculation (ph.x)

these quantities. Best, Lorenzo Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am

Re: [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies

in a cheap and user friendly manner. Note that no temperature effects are included in the harmonic approximation (“bare” phonons). HTH, Lorenzo Bastonero Inviato da iPhone > Il giorno 24 ott 2023, alle ore 17:31, ludwigboltzmann.s...@nycu.edu.tw ha > scritto: > >  > "We h

Re: [QE-users] Naive questions about input files 2D perovskite phonon calculation

Dear Hy Lu, It seems to me that your procedure and inputs (at least for pw.x) are correct. If I am not mistaken, the correction will work along the z direction, so make sure that you have your vacuum direction correctly aligned. Then, just note that the (non-resonant) Raman intensities can be

Re: [QE-users] asr in dynmat.x

Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de

Re: [QE-users] asr in dynmat.x

ged calculations. Hard to say though w/o inputs/outputs. HTH, Lorenzo **** Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Product

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

est, Lorenzo ******** Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http:/

Re: [QE-users] The phonon code with Raman and Hubbard U is not implemented

Dear Rijan, Indeed the computation of Raman intensities is limited to LDA and Norm-conserving pseudopotentials. There is an alternative way to compute both phonons (i.e. peak positions) and intensities (of each mode). You have to use finite differences for the phonons and finite electric

Re: [QE-users] The phonon code for this Hubbard projectors type is not implemented

differences, e.g. using Phonopy. Best, Lorenzo Bastonero Inviato da iPhone > Il giorno 10 mag 2023, alle ore 20:29, Karkee, Rijan via users > ha scritto: > >  > Dear Quantum ESPRESSO users and developers, > > I am using Hubbard U+V to calculate Raman spectra in version

Re: [QE-users] QE-GPU and libxc compile error

e sure you have the m4 package installed. Let me know if that helps, Lorenzo **** Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen F

Re: [QE-users] Query regarding ecutfock

tps://www.nature.com/articles/s41524-018-0127-2> Bests, Lorenzo **** Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Prod

Re: [QE-users] Query regarding ecutfock

Dear Arini, You should do some test first in the pristine unit cell structure before going forward to the supercell calculations. In principle, you could lower down even more that cutoff (and the qpoint for the fock operator as well). Usually a good threshold is ~10^-5 Ry/bohr on every

Re: [QE-users] About the calculation of dielectric function by using QE package

//www.pseudo-dojo.org/> ? You should be able to find what you need. 2.) If it can be of any help, you can try looking if PAW is implemented in the TDDFT package and compute it from there. HTH, Lorenzo ******** Lorenzo Bastonero PhD Student U Bremen Excellence Chair

Re: [QE-users] E-field units inconsistent

Dear Joseph, In Ry a.u. the electric charge is sqrt(2), thus the units are correct. Best, Lorenzo Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes

Re: [QE-users] The pencil decomposition option

Dear Elie, You were almost there! Try adding literally what is suggested, i.e. “-pd .true.” Best, Lorenzo Bastonero Inviato da iPhone > Il giorno 9 nov 2022, alle ore 15:08, Elio Physics ha > scritto: > >  > Dear all, > > I have been running some calculations on a su

Re: [QE-users] oscillations in G(V) diagrams

Bastonero Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359

Re: [QE-users] Convergence problem in vc-relax

Hi, At first look it seems your cutoff is a bit too small, as well as your conv_thr. Pressure usually is rather affected by low cutoff. I’d expect at least 80/90 Ry cutoff for converged results within sensible parameters. Best, Lorenzo Inviato da iPhone > Il giorno 12 lug 2022, alle ore

Re: [QE-users] restarting the calculation

, Lorenzo Bastonero > Il giorno 30 apr 2022, alle ore 22:08, Aleksandra Oranskaia > ha scritto: > >  > Hello dear users and developers of QE! > > Can please somebody advise on how to restart the calculation when you > successfully finish SCF calculation but want to re-run it

[QE-users] [QE-GPU] nscf calculation problem

d attached the main outputs. Thanks for your precious time. Kind regards, Lorenzo Bastonero -- Indirizzo istituzionale di posta elettronica degli studenti e dei laureati dell'Università degli Studi di TorinoOfficial  University of Turin email address for students and