Mat3ra Tutorial: DFT+U and Hubbard parameter Calculation in Quantum Espresso

Mat3ra Tutorial: DFT+U and Hubbard parameter Calculation in Quantum Espresso
In this tutorial, we demonstrate calculation of Hubbard U parameters from the first principles, using Quantum Espresso hp.x implementation of linear response theorem. First we create a workflow unit to run DFT+U calculation, then we add another unit to run hp.x calculation. We have chosen FeO as our material for this example. We first run pw scf calculation using default values U values (1 eV) for Fe 3d and O 2p orbitals. After the job is finished, the obtained Hubbard parameters are shown in the Results tab of our web interface.
Links:
1. DFT+U and Hubbard parameter Calculation in Quantum Espresso: docs.mat3ra.co...
2. Materials Modeling 2.0: mat3ra.com/
3. Mat3ra Platform: platform.mat3r...
4. Mat3ra Documentation: docs.mat3ra.com/

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Update (18-Feb-2024): Previously, there was an MPI bug in our platform that prevented running MPI jobs on a single processor while using Intel build of Quntum ESPRESSO. This bug is resolved in the platform version 2024.2.15. Now, users may run MPI jobs on a single processor when using Intel build of Quantum ESPRESSO.