Re: [QE-users] error message: wrong offset

On Tue, May 12, 2020 at 10:24 PM Timrov Iurii wrote: > > I am using QE-6-2-1 > > Could you try with the latest version of QE, i.e. 6.5? > the latest development version has the same problem Paolo > > I checked your input: you put U on Eu f states. This seems to be almost > properly coded in

Re: [QE-users] error message: wrong offset

> I am using QE-6-2-1 Could you try with the latest version of QE, i.e. 6.5? I checked your input: you put U on Eu f states. This seems to be almost properly coded in QE6.5: in Modules/set_hubbard_l.f90 there is hubbard_l = 3 which is the f shell, but in PW/src/tabd.f90 there is hubbard_occ

Re: [QE-users] error message: wrong offset

I did check the cutoff, still the same error. Adrian Popescu Postdoctoral researcher Department of Physics University of South Florida Tampa, FL On Tue, May 12, 2020 at 1:09 PM Nicola Marzari wrote: > > > Ooops - you want SOC. Check carefully the cutoff, then - the non > relativistic version

Re: [QE-users] error message: wrong offset

Ooops - you want SOC. Check carefully the cutoff, then - the non relativistic version needed 140 Ry. nicola On 12/05/2020 18:29, Nicola Marzari wrote: Dear all, I'm a bit tired of repeating this - but why would you want to use Eu from the PSLibrary?

Re: [QE-users] error message: wrong offset

Dear all, I'm a bit tired of repeating this - but why would you want to use Eu from the PSLibrary? https://www.materialscloud.org/discover/sssp/plot/efficiency/Eu nicola On 12/05/2020 18:09, Timrov Iurii wrote: Here are the posting guidelines:

Re: [QE-users] error message: wrong offset

I am using QE-6-2-1 Please find attached my input file. Thanks, Adrian Popescu Postdoctoral researcher Department of Physics University of South Florida Tampa, FL On Tue, May 12, 2020 at 12:10 PM Timrov Iurii wrote: > Here are the posting guidelines: > > https://www.quantum-espresso.org/forum

Re: [QE-users] error message: wrong offset

Here are the posting guidelines: https://www.quantum-espresso.org/forum Which QE version do you use? What is your input file? Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne,

[QE-users] error message: wrong offset

Hello, I am trying to run a scf calculation for europium with spin-orbit coupling and LDA+U and I get the following error: from offset_atom_wfc: error # wrong offset I see from the archived posts that this may be caused by the pseudopotential not containing the wave functions information.

[QE-users] DFPT getting stuck

Dear QE users/developers, I am running an electron-phonon coupling calculation at the gamma point for a large unit cell Calcium-Hydride (Output file attached). The calculation appears to get stuck during the DFPT stage. It does not crash, or produce any error files/output of any sort, or run

[QE-users] generate the pseudopotential

Dear All:  I want to generate the fully relativistic norm-conserving pseudopotentials  of element 'S'  to used to the wannier90 post calcualtion, and some seriously problem happen. Can you sent me such type pseudopotential of S, or tell me how to generate using the code ld1.x involved in

Re: [QE-users] Non-convergence in PWscf without smearing and phonon calculation

Thanks, Mr. Lorenzo. I will check bands information. Sorry for absence of input and full-text version of output, because pw.x and ph.x didn't terminate abnormally, the only problem is non-convergence. I don't think it is top-secret too :) --- pw.x input: --- CONTROL calculation =

Re: [QE-users] Non-convergence in PWscf without smearing and phonon calculation

Q1: what's wrong with my system? Does it mean that my system is actually metallic? The only way to be sure is to plot the electronic bands. Q2: note that in ph.x, I can't find ways as smearing in pw.x module, what can I do to improve convergence? I have searched posts in archive, it seems

[QE-users] Non-convergence in PWscf without smearing and phonon calculation

Greeting, QE users and experts. I want to calculate vibrational modes of metal atom that absorbed on rutile (TiO2), however, I find pw.x module can't converge at all if I turn off "smearing". I have tried changed mixing_mode from plain to local-TF, reduced mixing_beta to 0.1, but all was in

Re: [QE-users] nscf in super cell

Thanks On Tue, May 12, 2020 at 12:41 PM Paolo Giannozzi wrote: > On Tue, May 12, 2020 at 7:08 AM Fariba Islam wrote: > >> I wrote the following code for nscf calculation of a silicon supercell. >> Why do I get >> > "c_bands: 2 eigenvalues not converged >> c_bands: 1 eigenvalues not

Re: [QE-users] generate the pseudopotential

Hello, why do you need a full relativistic pseudo for such a light element? Anyway, if you really do, you can just set "rel=2" in the input of any norm-conserving pseudopotential for sulfur, There is this kind of pseudoptential in the pslibrary of Andrea Dal Corso, it is not generated by

Re: [QE-users] nscf in super cell

On Tue, May 12, 2020 at 7:08 AM Fariba Islam wrote: > I wrote the following code for nscf calculation of a silicon supercell. > Why do I get > "c_bands: 2 eigenvalues not converged > c_bands: 1 eigenvalues not converged" in my output file and the > calculation is not stopping > if it is