[QE-users] hp.x and background orbitals

Hi, I want to check the electronic structure of a few materials and think that DFT+U+V would be a good choice for doing so.  I watched the QE summer school videos uploaded by Materials Cloud to see how to do this in QE.  In particular, I am interested in sp2 hybridized 2D materials and thought t

Re: [QE-users] Stiffness Matrix

Sure - exercise 3 of this tutorial: Materials Cloud materialscloud.org

[QE-users] Stiffness Matrix

Hello everyone, I hope this message finds you well. I am currently engaged in a project where I aim to calculate the elastic properties of certain crystals using Quantum ESPRESSO (QE) and Density Functional Theory (DFT). My primary focus is on determining the stiffness, stress, and strain matri

[QE-users] Spin Orbit Coupling (SOC) not converging

Dear all, I've been trying to do a spin orbit coupling (SOC) calculation of a hetero structure including 2D WSe2 on CrSnSe3 which involves 22 atoms. I've done collinear scf calculation and used that charge density for the SOC scf calculation. The problem is that the SOC calculation isn't converg

[QE-users] Spin Orbit Coupling (SOC) calculation not converging

Dear all, I've been trying to do a spin orbit coupling (SOC) calculation of a hetero structure including 2D WSe2 on CrSnSe3 which involves 22 atoms. I've done collinear scf calculation and used that charge density for the SOC scf calculation. The problem is that the SOC calculation isn't converg

[QE-users] [QE-USER]-restart calculation from md to vc-md/relax and vice versa to maintain zero pressure in NVT MD calculation at fixed temperature using pw.x.

Hello everyone, I am doing NVT MD calculations using pw.x code. During the simulation, my pressure was constantly oscillating at a particular value of around 50 GPa. Many literature review papers* mention this line: "The supercell **volume was relaxed in such a way to minimize the system's energy."