[QE-users] Error with pw2gw.x

Hello all, I am trying to calculate the momentum matrix elements for my material with HSE and HSE+U etc, which is not supported in QE. I already calculated the matrix elements with PBE, but I want to see if the optical selection rules change when the hybrid functional is turned on. I set out to d

[QE-users] Geometry optimization using lfcpopt exited without any error message

Dear QE users and developers, I can not continue with my calculations of geometry optimization using lfcpopt (QE develop version), because the calculation always exited after the first step of the optimization. Prior to the second optimization step, It simply stopped after the following messag

Re: [QE-users] second scf calculation in relax calculation not converging

This is somehow the real-life version of huge force applied on an object https://www.youtube.com/watch?v=pP88-4AIb1c After first step, your system is in a weird configuration that the chosen algorithm can't solve. Duy Le (UCF) On Fri, Jul 10, 2020 at 2:38 PM Coralie Khabbaz wrote: > Also, when

Re: [QE-users] second scf calculation in relax calculation not converging

Also, when I performed the first relaxation, the first scf step converged so then I stopped it, took the new atomic positions I got and redid a relaxation calculation. Again, my first step converged but the second didn't. I don't understand why the first step converges even with the new positions b

Re: [QE-users] second scf calculation in relax calculation not converging

Meaning not too large. Large forces would lead to bad relaxation to unrealistic structure that cause convergence problems Duy Le (UCF) On Fri, Jul 10, 2020 at 1:13 PM Coralie Khabbaz wrote: > Hello Duy Le, > > Thank you so much for your answer. What do you mean by reasonable forces? > I have pe

Re: [QE-users] second scf calculation in relax calculation not converging

I used this value of ecutwfc in all my scf calculations, and it converged fast. I also performed the exact same relaxation (with the same parameters) without the CH4 molecule, and it also converged. I don't understand why it is oscillatory now. Thank you! On Fri, 10 Jul 2020 at 13:18, Arles V. Gi

Re: [QE-users] second scf calculation in relax calculation not converging

Dear Coralie, try to increase the ecutwfc value, the value used was chosen by convergence? Best Dr. Arles V. Gil Rebaza IFLP - Argentina El vie., 10 jul. 2020 a las 14:14, Coralie Khabbaz (< khabbaz.cora...@gmail.com>) escribió: > Hello Duy Le, > > Thank you so much for your answer. What do you

Re: [QE-users] second scf calculation in relax calculation not converging

Hello Duy Le, Thank you so much for your answer. What do you mean by reasonable forces? I have performed several scf calculations before and I get energy values that are consistent. On Fri, 10 Jul 2020 at 13:08, Duy Le wrote: > It could be because of non-realistic structure as a result of relax

Re: [QE-users] second scf calculation in relax calculation not converging

It could be because of non-realistic structure as a result of relaxation. Please check the force in previously converged scf to see if they are reasonable. If not you may need to remake the starting structure so it has reasonable forces. Duy Le (UCF) On Fri, Jul 10, 2020 at 12:53 PM Coralie Khabb

Re: [QE-users] second scf calculation in relax calculation not converging

Also, when I perform scf calculation (and not relaxation), my energy value converges!! On Fri, 10 Jul 2020 at 12:30, Coralie Khabbaz wrote: > Hello, > > I am performing a relaxation calculation on my Tungsten nitride (WN) slab > with a methane molecule adsorbed on its surface. My first scf calcu

[QE-users] second scf calculation in relax calculation not converging

Hello, I am performing a relaxation calculation on my Tungsten nitride (WN) slab with a methane molecule adsorbed on its surface. My first scf calculations always converges, but all the other scf calculations keep oscillating a little bit, like this: iteration #107 ecut=50.39 Ry beta=

Re: [QE-users] Problem of HSE scf calculation with QE code

Hello Lorenzo,Thanks for you advice. I tried nqx1=nqx2=nqx3=2 and got the value of 1.33 eV for the gamma point gap. It seems the problem comes from the sampling mesh grid.However, as is known, HSE calculation is expensive. In my calculation of TiO2, 240 atoms and gamma_only kpoin

[QE-users] Problem of HSE scf calculation with QE code

Dear Quantum Espresso users,Using QE6.5, I did an HSE scf calculation on the rutile TiO2 and found it failed to reproduce the bandgap (much smaller than the values reported or calculated with VASP code). Then I did a test of Si and checked the gaps at the gamma point. (Alt

Re: [QE-users] Problem of HSE scf calculation with QE code

Well, you could start by using the unit cell instead of the simple-cubic super-cell, unless you have some specific reason for this. In the next version of QE there will be a generalized implementation of exchange using localized wavefunction in real-space, although in my experience it is not m

Re: [QE-users] Problem of HSE scf calculation with QE code

         nqx1 = 1          nqx2 = 1          nqx3 = 1 Hello Greg, these choce of parameters is cheap, but not very well converged. Did you try to use a finer grid for exchange? cheers -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported