Dear All,
I am trying to calculate Tc of the C-S-H system by simply replacing one S atom
by one C atom in the cubic cell. Followed by the instruction by
Dr. Mitsuaki Kawamura, I computed lambda and omega_ln with matdyn.x
by using the tetrahedron method (see the inputs).
However, I found the
I think is nothing wrong with your calculation. But you have right,
different spin configurations would give differents values in total
energy. In this case, you get the same total energy because both cases
have the same magnetic configuration but opposite signs.
This occurs because in spin-polar
On Mon, Apr 26, 2021 at 10:02 AM RICO PRATAMA PUTRA via users <
users@lists.quantum-espresso.org> wrote:
Please tell me if there is something I can do about this.
>
go to line 402 of file alpha2f.f90 and figure out the origin of the error.
Apparently you are trying to read some data that is not
Dear All,
I am performing QE calculations by controlling the magnetic state using the
keyword" starting_magnetization(1)". The systems that I am studying are Fe-N4
embedded graphene with adsorbed atoms (e.g. Cl, B, F, H, N,P). For each system,
I found the total energy is always the same whatev
Dear all
the deadline for applying to the "MaX e-School on Advanced Materials and
Molecular Modelling with Quantum ESPRESSO" expires next Friday: 30
April 2021.
Please find more details in the previous message.
best regards -- Pietro
Il 4/5/2021 10:46 AM, Paolo Giannozzi ha scritto:
The
