Fix: Yet another wrong index in act_op_kpar for spin-polarized calculations in EXX PW
#6847
+130
−3
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mohanchen
added
Refactor
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Two self-consistent DFT calculations were performed for a FM and an AFM configuration of a two-iron-atom system using a single Γ-centered k-point (1×1×1), a kinetic energy cutoff of 80 Ry, a gaussian smearing of 0.015Ry, and an SCF convergence threshold of 1e-7. The first calculation was carried out with Quantum ESPRESSO (QE), and the second with ABACUS. (Same atomic configuration as the provided tests with different energy cutoffs and convergence threshold. ) FM
AFM
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There is a slight deviation in the FM case between the testing environment and my local environment.
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Last fix corrected the index for occupational number, but made that of wavefunction wrong. By introducing a unified parameter
iq_loc_spin, this PR should fix spin-polarized EXX PW calculations.Note that this PR doesn't seem to fix issue #6841. I've tested the cases provided in that issue with a smaller set of k-points, still gives a FM phase for cerium.