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In this work, we extend the source-free (SF) exchange correlation (XC)functional developed by Sangeeta Sharma and co-workers to plane-wave densityfunctional theory (DFT) based on the projector augmented wave (PAW) method.This constraint is implemented by the current authors within the VASP sourcecode, using a fast Poisson solver that capitalizes on the parallelthree-dimensional fast Fourier transforms (FFTs) implemented in VASP. Usingthis modified XC functional, we explore the improved convergence behavior thatresults from applying this constraint to the GGA-PBE+$U$+$J$ functional. In theprocess, we compare the non-collinear magnetic ground state computed by eachfunctional and their SF counterpart for a select number of magnetic materialsin order to provide a metric for comparing with experimentally determinedmagnetic orderings. We observe significantly improved agreement withexperimentally measured magnetic ground state structures after applying thesource-free constraint. Furthermore, we explore the importance of consideringprobability current densities in spin polarized systems, even under no appliedfield. We analyze the XC torque as well, in order to provide theoretical andcomputational analyses of the net XC magnetic torque induced by the source-freeconstraint. Along these lines, we highlight the importance of properlyconsidering the real-space integral of the source-free local magnetic XC field.Our analysis on probability currents, net torque, and constant terms drawsadditional links to the rich body of previous research on spin-current densityfunctional theory (SCDFT), and paves the way for future extensions andcorrections to the SF corrected XC functional.

Realistic non-collinear ground states of solids with source-free exchange correlation functional