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Wrong curvature for fractionally charged system compared to QE for both nspin=1,2

Status: Open.

#7340 In deepmodeling/abacus-develop;

· kluonju opened on May 14, 2026

[Bug] Severe Data Race in fft_cpu.cpp OMP parallel FFT causing H-matrix corruption

BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFT

Status: Open.

#7339 In deepmodeling/abacus-develop;

· ZhouXY-PKU opened on May 13, 2026

[Bug] Diagonalization fails with info=2 when using scalapack_gvx as ks_solver

BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFT

DiagoIssues related to diagonalizaiton methodsIssues related to diagonalizaiton methods

Status: Open.

#7338 In deepmodeling/abacus-develop;

· ZhouXY-PKU opened on May 13, 2026

rt-TDDFT with NVE ensemble: total energy drifts upward and diverges for 2D material

QuestionsRaise your quesiton! We will answer it.Raise your quesiton! We will answer it.

Status: Open.

#7332 In deepmodeling/abacus-develop;

· lwei755 opened on May 12, 2026

Feature Request: Per-atom magnetic moment output for PW basis calculations (nspin=4, noncolin)

QuestionsRaise your quesiton! We will answer it.Raise your quesiton! We will answer it.

Status: Open.

#7327 In deepmodeling/abacus-develop;

· pincher-chen opened on May 9, 2026

Decouple nspin from HContainer template parameter TR

RefactorRefactor ABACUS codesRefactor ABACUS codes

Status: Open.

#7326 In deepmodeling/abacus-develop;

· dyzheng opened on May 9, 2026

Turn on uramping cannot stop even it is converged

Long-Time Support (LTS)Issues related to LTS versionIssues related to LTS version

QuestionsRaise your quesiton! We will answer it.Raise your quesiton! We will answer it.

Status: Open.

#7325 In deepmodeling/abacus-develop;

· iduygnay opened on May 8, 2026

[LTS] Integration test failed from module_xc unit tests failing to link due to missing ModuleBase::TITLE dependency

Compile & CICD & Docs & DependenciesIssues related to compiling ABACUSIssues related to compiling ABACUS

EXX and lr-TDDFTRelated to EXX or lr-TDDFTRelated to EXX or lr-TDDFT

Long-Time Support (LTS)Issues related to LTS versionIssues related to LTS version

Status: Open.

#7322 In deepmodeling/abacus-develop;

· QuantumMisaka opened on May 8, 2026

SCF convergence failure for NiBDC surface relaxation in LCAO/GPU mode, while the same structure converges in VASP

Status: Open.

#7320 In deepmodeling/abacus-develop;

· EnciHan opened on May 7, 2026

SCF calculation fails after first iteration with HSE functional in PW mode(set nspin = 2)

EXX and lr-TDDFTRelated to EXX or lr-TDDFTRelated to EXX or lr-TDDFT

Status: Open.

#7306 In deepmodeling/abacus-develop;

· line-ar-line opened on May 2, 2026

Possible inconsistent behavior of nupdown = 0.0 and omitted nupdown in nspin=2 FM calculation

Long-Time Support (LTS)Issues related to LTS versionIssues related to LTS version

Status: Open.

#7299 In deepmodeling/abacus-develop;

· stellariums opened on Apr 29, 2026

VASP v.s. ABACUS

PerformanceIssues related to fail running ABACUSIssues related to fail running ABACUS

QuestionsRaise your quesiton! We will answer it.Raise your quesiton! We will answer it.

Status: Open.

#7298 In deepmodeling/abacus-develop;

· 13yong opened on Apr 29, 2026