Dear All,
Hi.
As far as I know from, in a vc-relax job for a normal system, when the
calculated pressure in the last scf (which starts with optimized lattice
parameters and atomic positions, while keeping other input values fixed) is
much higher than default 0.5kbar value, it implies that on
I expect the THz regions.
Program DYNMAT v.6.6 starts on 30Nov2022 at 13: 3: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P.
Can't reproduce
Paolo
On 29/11/2022 19:00, Johnson, Miles R. wrote:
Apologies, I obtained my pseudopotential from pseudodojo. I chose fully
relativistic (necessary for what I'm trying to do), pbe-sol, with
stringent accuracy.
Sorry for the incomplete question,
Miles Johnson
Applied Physics P
Dear Krishnendu,
if you want to know what the grids are (those appearing in the header of
the table) check this message from Stefano de Gironcoli:
https://lists.quantum-espresso.org/pipermail/developers/2017-November/001783.html
The second keyword in that table is "sticks", which concerns with
Dear QE I would calculate in 2D the k-point (M-G-K) of the First Brillouin zone of the (111) surface to calculate the band structure of Cu(111) I use the lattice parameter a=3.62 A found from QE calculation how can I find the coordinates of the points M-G-K manually? Best
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n 29 Nov 2022, at 13:21, KRISHNENDU MUKHERJEE wrote:
How many G-vectors are required to describe a plane-wave ?
1
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Stefano Baroni, Trieste -- http://stefano.baroni.me
It will be very helpful if I could understand the following part of the output
that I am getting almost in the beginni
How many G-vectors are required to describe a plane-wave ?
It will be very helpful if I could understand the following part of the output
that I am getting almost in the beginning.
G-vector sticks info
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 6181 3093 885 3
Dear Purinut Sae-fu,
> Hubbard_J0(1) = 1.0d-10
You should remove this because the HP code cannot compute J0 at present.
> Hubbard_U(1) = 1.0d-10
Since you are applying U to Co, you need to list all Co atoms first in the
ATOMIC_POSITIONS card otherwise the HP code will complain and stop.
H
