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  • Posted a comment on discussion Elk Users on Elk

    Dear ELK developers and users, I am calculating the spontaneous electric polarization of NiI₂, a spin-spiral multiferroic, using ELK version 10.9.5. My setup uses spinsprl .true. with a spin-spiral q-vector, DFT+U on Ni (FLL, U=4.2 eV, J=0.8 eV), GGA, spin-orbit coupling, and a 1×1×1 primitive cell. After reading the full task list and grepping the source code, I found that ELK does not appear to have a standalone task for computing spontaneous Berry phase polarization. The subroutine polar() in...

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minhazsamin
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2026-05-17 07:55:56.721000

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