A fully ab initio spin-lattice dynamics framework integrated into VASP recovers correct magnetic ground states from random starts in four materials and supplies better training data for magnetic machine-learning potentials.
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A Fully Ab-Initio Spin-Lattice Dynamics Framework for Magnetic Materials
A fully ab initio spin-lattice dynamics framework integrated into VASP recovers correct magnetic ground states from random starts in four materials and supplies better training data for magnetic machine-learning potentials.