Skip to content

Conversation

@Flying-dragon-boxing
Copy link
Collaborator

@Flying-dragon-boxing Flying-dragon-boxing commented Jan 10, 2026

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.

@Flying-dragon-boxing Flying-dragon-boxing marked this pull request as ready for review January 10, 2026 09:50
Copy link
Collaborator

@mohanchen mohanchen left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM

@mohanchen mohanchen added Refactor Refactor ABACUS codes Bugs Bugs that only solvable with sufficient knowledge of DFT labels Jan 10, 2026
@Flying-dragon-boxing
Copy link
Collaborator Author

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

Property Quantum ESPRESSO (QE) ABACUS
Total Energy (Ry) −473.838916 −473.826425
Exact Exchange (Eexx) −11.981302 Ry −11.956128 Ry
Total Magnetization (μB/cell) 6.00 6.00
Absolute Magnetization (μB/cell) 6.158 6.15

AFM

Property ABACUS Quantum ESPRESSO (QE)
Total Energy (Ry) −473.90804390 −473.90795091
Exact Exchange (Eexx) −12.04160455 Ry −12.04134415 Ry
Total Magnetization (μB/cell) ~0.00 (−7.98×10⁻¹⁶) 0.00
Absolute Magnetization (μB/cell) 5.61 5.6118

@Flying-dragon-boxing
Copy link
Collaborator Author

image There is a slight deviation in the FM case between the testing environment and my local environment.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants