Dear all,
I think vc - relax and relax are nearly the same things by following
arguments. If wrong please correct me.
In case of relax calculation, we check for atomic position optimization,
and then separately do the lattice parameter vs total energy by running
scf, Optimization.
But in case of
Dear Weijie,
I have run a test using QE6.7 and your inputs with reduced parameters on my
workstations using 8 cores. The code works fine, the restart files are written
successfully when the turbo_davidson.x code reached max_seconds. Below are my
inputs, you can try them as well.
Please check
Yes, it makes sense. A quick look inside the code (PP/src/punch_plot.f90)
shows the same behavior for the charge density minus the atomic charge
density (punch_plot=9) and for the charge density (punch_plot=0)
Paolo
On Fri, Apr 16, 2021 at 5:45 PM Ian Shuttleworth
wrote:
> Dear all
>
> Does th
On Sat, Apr 17, 2021 at 8:15 AM Rutika Savaliya <
rutika.saval...@mail.mcgill.ca> wrote:
My calculation starts and ends abrutly after 2 or 3 iterations. I wanted to
> know if the issue is regarding my input file or the version of quantum
> espresso.
>
most likely, none of the above. Hard to say m
