Dear Pooja,
The list of atomic charges and magnetizations takes into account the values
from the spheres around the ions which do not fill the entire space. However,
the values of total and absolute magnetization are integrals over the whole
simulation cell.
In your sparse cell (6.09 Å lattice
Dear Vishva,
Change ibrav from 2 to 1.
On the one hand, ibrav = 2 is a rhombohedron-shaped simulation cell, a
primitive cell of the fcc structure. A rock-salt material contains 2 atoms in
this cell.
On the other hand, your ATOMIC_POSITIONS correspond to an 8-atom conventional
cube-formed cell
Dear Abdul,
starting_magnetization is the initial ratio of the number of polarized
electrons to the total number of valence electrons for the respective atomic
species. Therefore, it ranges from –1.0 (all spins down) through 0.0 (paired
spins) to +1.0 (all spins up). It is used to construct
Dear Sohail,
I think the boolean value should not be '.true.' but only .true.
Best regards,
Martin Matas
University of West Bohemia
Czech Republic
On Sat, 5 Dec 2020, 12:59 Sohail Ahmad via users,
wrote:
>
> > Dear QEusers,
> > I am using QE 6.5 and got dispersion curve but it gives error in
Hello,
Because periodic boundary conditions are applied, it seems to me that all your
first 16 atoms (and not only them) are in fact located on the same place
because their coordinates differ (nearly exactly) by lattice vectors, what you
were told also by the error message.
Please note that we
Dear Stephen,
Make sure that your pseudopotentials contain all the electrons responsible for
the magnetization. For example, based on the file name, I guess your cerium PP
lacks the f-electrons.
Hope that helps
Martin Matas
Ph.D. student
University of West Bohemia
Pátek, Srpen 07, 2020
Dear Dominik and everyone,
I just want to add the information that this problem of zinc chalcogenides was
also recently reported by Flores, Moreira and Piotrowski in J. Phys. Chem. A
124 (2020) 3778–3785, doi.org/10.1021/acs.jpca.9b11415.
Martin Matas
Ph.D. student
University of West Bohemia
Dear Joaquim,
I believe cell_dofree='ibrav' should do the work. The ibrav choice is preserved
in that case.
Hope that helps.
Martin Matas
University of West Bohemia
Pilsen, Czech Republic
Pondělí, 1 Duben, 2019 17:27 CEST, Joaquim Jornet Somoza
napsal:
> Dear QuantumEspresso user,
>
>
Dear experts,
I appreciate that many new ultrasoft pseudopotentials for rare earths by Andrea
Dal Corso have recently appeared on QE homepage. I performed calculations with
a 2-atom primitive cell of metal holmium using
Ho.pbe-spdn-rrkjus_psl.1.0.0.UPF, with both ferromagnetic and
