Hello,
I am trying to study a system consisting of Li,Cl and O. I am
using pseudopotentials of PAW(pbe) type for Li,Cl and O with suggest
minimum wavefunction cutoffs 78Ry, 36Ry and 47Ry respectively.
From the literatures , it is clear that everyone is using cutoff
less than 50
Hello all, I'm trying to perform vc-relax calculations using damped MD method. QE version 6.7. Here is the part of my input file: &CONTROL calculation = 'vc-relax' etot_conv_thr = 1.00d-06 forc_conv_thr = 1.00d-04 outdir = './tmp/' tprnfor = .true. tstress = .true. verbos
On Wed, Feb 10, 2021 at 3:58 PM Bidault, Xavier wrote:
So I really wonder what's wrong with QE
>
So do I, but, you know, it is not always that simple to find what doesn't
work and why and how to fix it.
Anyway, please see the new comment at the link I sent previously (
https://gitlab.com/QEF/q-e
Hello,
I finally turned to CP2K to use PBE0-D3. The equivalent of vc-relax worked for
my molecular crystal and the structure converged. I did an all-electron
simulation and have not yet used pseudopotentials.
So I really wonder what's wrong with QE, concerning the same simulation using
hybrid
Dear all,
Could you, please, provide the spin constants of Ti atom (Wss Wsp Wsd Wps
Wpp Wpd Wds Wdp Wdd)?
Is it possible to calculate these parameters using Quantum Espresso code?
Any help will be appreciated
Best regards,
Toufik
Technical university - cz
__
Dear All,
I am getting following error in occupation factor calculation using
epsilon.x of QE-6.4.1 for metals. In post-processing user guide it is
recommended that to calculate occupation factor first for metallic
systems. The error message and input files are,
Dear QE experts;
I am trying to run epsilon.x for doped graphene but I have no idea about
how to solve the "bad band number error". I changed the nbnd values and the
pseudopotential type and the kpoint values to automatic and tpiba, but I
still see the same error. I have included the input files be
