Hi all,
I'm running jobs with a relatively high number of kpoints with QE 6.2. For a
while I was using the dynamical memory estimates output by the pw.x executable
as a guidepost for requesting memory on a cluster, and this worked well when I
had a relatively small number of kpoints. But it
Hello all,
I'm attempting to apply DFT calculations to a ferroelectric phase of a
material. Are there special considerations to pay attention to when doing
structural calculations on system like this? For instance, do we expect that a
standard vc-relax will find a ferroelectric state of the
version 6.4.1 you can find in the QE
distribution a code called HP (Hubbard parameters) that computes Hubbard U
automatically using DFPT. More details here:
10.1103/PhysRevB.98.085127.
Hope this helps.
Best regards,
Matteo
Il giorno mer 26 giu 2019 alle ore 21:51 Eric Glen Suter
ha scritto:
>
Hello all,
I'm trying to simulate transition metal dopants in particular charge states.
I'm more or less familiar with the "tot_charge" tag and how it functions. For
these transition metals, it seems the extra charge I introduce doesn't want to
localize on my dopants. I've been looking into
Hello all,
At the end of a spin-polarized, self-consistent field calculation the code
prints a list of atoms, their charges, magnetizations, and any constraints
applied to them.
Particularly I'm interested in this charge quantity. I'm trying to model a
dopant in a particular charge state
Hello,
I study transition metal dopants in potassium niobate. I'd like to calculate
optical properties of these systems via the GW formalism and it seems like the
SIMPLE code is just the ticket. The pure system is a semiconductor, but the
introduction of a transition metal dopant requires me
Hello everyone,
I'm attempting some basic calculations on bulk Si with the GWW suite with qe
6.2. However, according to this tutorial I found
(http://www.gwl-code.org/tutorial_gwl.pdf) I need to run a scf calculation with
some K-point sampling grid, then head.x, and then a nscf calculation
Hello All,
My research is focusing on potassium niobate (KNbO3) and I've been using
ultrasoft pseudo potentials to run GGA calculations of the system. I inherited
this project from a predecessor and as such I've been using the pseudo
potentials from her library to do calculations. The header
Hello all,
I'm a beginning user of Quantum Espresso (version 5.1.2) and I'm currently
studying cubic KNbO3. To that end, I've been running self-consistent plane-wave
calculations and I've been trying to compare them with some of the work of my
predecessor who ran these same kinds of
Hello all,
I'm currently trying to study KNbO3 with quantum espresso version 5.1.2. The
relevant parts of my input files look like this:
ibrav = 0
celldm(1) = 12.0
nat = 5
ntyp = 3
nbnd = 21
ecutwfc = 30.0
ecutrho = 360.0
occupations = 'fixed'
input_dft
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