If you keep the c axis and the Bravais lattice fixed, you do not need to
perform variable-cell structural optimization: just do a few
calculations with (slightly) different in-plane lattice parameter(s).
In any event, please provide the test that doesn't work: I want to get
rid of the "not eno
Dear Pietro,
I am sorry. By mistake I said that my material is two dimensional. Rather
it has a layered structure. There will be relaxation along z-direction also
in the thin layer of the atoms. However to have a layered structure, c-axis
is set to be large and made fixed by
cell_dofree = 'ibrav +
Hello
This happens when the volume of the cell changes too much during the relaxation.
The best route would be to input the values of the in-plane lattice constant as
close to real ones as possible, being this a 2D material, to avoid any
relaxation along the z direction. This can be done by ad
Dear All,
I was doing vc-relax of a carbon based 2D system with 12 carbon atoms. The
program ran and stopped after giving an error message following:
Error in routine scale_h (1):
Not enough space allocated for radial FFT: try restarting with a
larger cell_factor.
%
Dear Quantum ESPRESSO Community,
I hope this email finds you well. I am writing to seek assistance regarding an
issue I have encountered while performing phonon dispersion calculations for a
photodoped Bulk MoS2 using Quantum ESPRESSO version 7.2.
To provide some context, I have successfully ex
