[QE-users] Dear QE experts

please let me know what i am doing wrong title = 'band structure of Al' , calculation = 'bands', restart_mode = 'from_scratch' , outdir = './out' , pseudo_dir = './' , prefix = 'al' , verbosity = 'default', /

Re: [QE-users] [EXT] External electrical field through point charge

Hi Dominik, Environ (www.quantum-environ.org) allows to add both a homogeneous electric field and fixed charges in your simulation cell. Fixed charges can be planes of charges, lines of charges, or point charges, in any number and configuration. All these

Re: [QE-users] Raman Spectra with hybrid functional

Thanks Iurii for information. best, Sandeep On Tue, Jul 21, 2020 at 6:05 PM Sandeep KUMAR wrote: > Dear QE users, > I have calculated Raman and IR spectra for ZnO and CO2, examples provided > by QE and I think QE works well for semi-local functionals but I am > wondering about the hybrid

[QE-users] External electrical field through point charge

Dear Quantum ESPRESSO community, I know about the options to model external homogenous electrical fields (through modern theory of polarization or to use a saw like potential). I was wondering is it also possible to model an external electrical field that is induced by a point charge? Best

[QE-users] error in k point card

i took out k points for Al using Xcrysden this is input title = 'band structure of Al' , calculation = 'bands', restart_mode = 'from_scratch' , outdir = './out' , pseudo_dir = './' , prefix = 'al' , verbosity = 'default', /

Re: [QE-users] Raman Spectra with hybrid functional

Hello Sandeep, This is not implement in QE (and as far as I know, in no other code either) Kind regards -- Lorenzo Paulatto On Tue, 21 Jul 2020, 18:06 Sandeep KUMAR, wrote: > Dear QE users, > I have calculated Raman and IR spectra for ZnO and CO2, examples provided > by QE and I think QE

Re: [QE-users] error in k point card

Sorry I hit the send button mistakenly. Hi; I think QE does not read all the kpoints names. What you can do is: 1. in Xcrysden, open the k path in the "tools" tab. You will see the reciprocal space of your crystal. 2. Find out what are the high symmetry points of your crystal by

[QE-users] Regarding el-ph coupling constant and superconducting transition temperature

Dear QE users, I was trying to get el-ph coupling constant and the superconducting transition temperature of Al, an example provided by QE. I followed the exact way as it was instructed in Phonon example. I successfully run all steps of calculations. At the end of calculations, I got

Re: [QE-users] error in k point card

Hi; I think QE does not read all the kpoints names. What you can do is: 1. Best regards; Mona Asadi Namin Graduate student Center for simulational physics University of Georgia -- Email:mon...@uga.edu Phone:

Re: [QE-users] Raman Spectra with hybrid functional

Dear Lorenzo, Thanks for the response. But Raman and IR spectra calculations are implemented in CRYSTAL17 code but only for PBE0 and B3LYP. kind regards Sandeep On Tue, Jul 21, 2020 at 6:05 PM Sandeep KUMAR wrote: > Dear QE users, > I have calculated Raman and IR spectra for ZnO and CO2,

Re: [QE-users] Raman Spectra with hybrid functional

Dear Sandeep, try with finite displacement method using Quantum Espresso and Phonopy code. Best Arles V. Instituto de Física La Plata La Plata - Argentina El mar., 21 jul. 2020 a las 16:55, Sandeep KUMAR () escribió: > Dear Lorenzo, > > Thanks for the response. But Raman and IR spectra

[QE-users] Environ and 2D slab pp.x potential

Dear QE users and developers, I'm currently trying to simulate a charged 2D slab embedded in water. I'm using two planar countercharges as explained in Example 5 of Environ. The computation does not have any convergence problem, however, when I plot the total electrostatic potential (plot_num=11

Re: [QE-users] [EXT] Environ and 2D slab pp.x potential

Dear Antonio, Thanks for reporting this issue and for trying Environ for your simulations. I am afraid the documentation of Environ needs to be improved on the point that you report, as this is not the first time I see this question. Environ is not coupled with the PP code. If PP is used to

Re: [QE-users] [EXT] Environ and 2D slab pp.x potential

I am sorry my answer can be misleading. The wave function and the density also depend on the environment, but the point is that PP does not recompute them, it just reads them from the saved wfc files and plot them. PP instead needs to recompute the potentials to plot them and this is where the

[QE-users] Raman Spectra with hybrid functional

Dear QE users, I have calculated Raman and IR spectra for ZnO and CO2, examples provided by QE and I think QE works well for semi-local functionals but I am wondering about the hybrid functionals for Raman spectra. Is it implemented in QE? Can someone let me know about it? Thanks and regards

Re: [QE-users] Raman Spectra with hybrid functional

Dear Sandeep, > Is it implemented in QE? No, it is not. Regards, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334