[QE-users] High k-point density memory estimates

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

[QE-users] VC-relax in polar materials

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

Re: [QE-users] Charges on dopants

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: >

[QE-users] Charges on dopants

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

[QE-users] Charges in spin-polarized SCF calculations

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

[QE-users] SIMPLE code for defects

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

[Pw_forum] GWW for bulk Si

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

[Pw_forum] Existing USPPs for Potassium

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

[Pw_forum] Version differences (4.2.1 to 5.1.2)

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

[Pw_forum] Unrecognized dft error

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