Dear Sir
Thank you very much for the quick response.
I have changed the cell information to below but still have the same
problem.
I think my below positions are symmetric. If not then please suggest how I
can generate the symmetric position.
I have also run the job with "use_all_frac=.true.," i
On Mon, Nov 30, 2020 at 7:19 AM rekha sharma wrote:
>
> https://gitlab.com/QEF/q-e/-/merge_requests/1069
>
> Could someone please help me what should I do to resolve this?
>
you should use symmetric atomic positions and cell vectors, not
"quasi-symmetric" ones.
Paolo
--
Paolo Giannozzi, Dip. S
Dear QE users,
I am trying to understand the difference between 'relax' and 'vc-relax' when
cell_dofree is set to '2Dxy' in the case of 2D structure relaxation.
According to the help files, the 'relax' mode only moves the ions and the
'vc-relax' mode move both the ions and the cell parame
Dear Quantum Espresso Users
I am running phonon of ZnO using qe version 6.6 that is compiled using
MPIF90=mpiifort F90=mpiifort F77=mpiifort CC=mpiicc --disable-openmp
--enable-parallel --with-scalapack=intel
I am getting the same erro what is reported at the below thread.
https://gitlab.com/QEF/
Hello All,
I started using QE this month and I'm interested in calculating the binding
energy of graphene/cu(111) interface using just 1x1 unit cell of both.
I used vesta to create the cu(111) slab and also join the graphene with the
cu(111) slab. I have an input file but I'm not certain if I got
On Sun, Nov 29, 2020 at 9:26 AM lisenzhiboda wrote:
> In* opt1tc1 *I set restart_mode = "restart" in the input file
>
once again: restart_mode='restart' can be used ONLY to continue an
interrupted calculation.
See also this: https://gitlab.com/QEF/q-e/-/issues/252
In* opt1tc2* I just copy ATO
