Convert .cif to quantum espresso input

Context: Graduate
Thread starter Mohammad-gl
Start date Jul 16, 2023

Join the discussion

Ask a follow-up here, or get your own question answered by working scientists, mathematicians and engineers — people, not an autocomplete.

Real named experts · corrections over time · the nuance an AI answer skips

0 replies · 2K views

Mohammad-gl

Thread starter
Jul 16, 2023

Hello, I'm calculating the density of states for Li2CuO2. I generated the .cif file from materialsproject and convert it to the quantum espresso using materialscloud.org. There are many options when I want to convert the .cif file such as magnetic or non-magnetic material and etc. Which options should I choose to make a correct quantum espresso input for Li2CuO2?

Convert .cif to quantum espresso input

Undergrad Edge of Brillouin zone,1D crystal, graphene, standing wave, band gap

Undergrad Graphene and twistronics, Kavli Prize, 2026 - Rutgers, MIT, UT Austin

Graduate Soft condensed matter physics

Graduate Will liquid gallium wet oxygen-free molybdenum in a vacuum?

Undergrad Trouble piecing together LS coupling

Graduate Ion trap inside a microwave cavity

Undergrad Total spin from atomic spectroscopy term symbols, e.g. neon's excited states

Insights Revisiting the Velocity-Time Function

Insights Remote Operated Gate Control System

Insights AI Enriched Problem Solving

Insights Thinking Outside The Box Versus Knowing What’s In The Box

Insights Why Entangled Photon-Polarization Qubits Violate Bell’s Inequality

Insights Quantum Entanglement is a Kinematic Fact, not a Dynamical Effect

Convert .cif to quantum espresso input

Similar threads