I am currently new to DFT calculations in QE. I am particularly interested in calculating the ground state magnetic moment of FeTiO3. I've noticed that most of the published papers used VASP but when we used QE the results were quite different than VASP. Could you please guide me on the steps I should follow to calculate the AFM and FM magnetic states? I plan to use the DFT + U method for these calculations.
I would greatly appreciate any clarification you can provide.
Thank you very much for your assistance!
#QuantumEspresso #DFT #AFM #FM
Hi,
1) Use nspin = 2 in the &system section to enable spin polarization.
2) Define the initial magnetic moments using starting_magnetization(i) for Fe and Ti atoms.
3) Assign the same spin direction (e.g., positive starting magnetization) for the FM state, while assigning alternating spin directions (positive and negative starting magnetizations) for the AFM state
4) Regarding the DFT+U, follow the format to describe Hubbard input syntax as in the https://www.quantum-espresso.org/Doc/INPUT_PW.html website. NOTE- this new input format replaces the old one from version 7.1 onwards.
I hope this is helpful to you.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Waves