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Bug: GPU false results of cell-relax

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

GeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxation

GPU & DCU & HPCGPU and DCU and HPC related any issuesGPU and DCU and HPC related any issues

Status: Open.

#6141 In deepmodeling/abacus-develop;

· Cstandardlib opened on Apr 11, 2025

Different optimization result from vasp

GeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxation

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

Status: Open.

#6047 In deepmodeling/abacus-develop;

· zc994646659 opened on Mar 23, 2025

Set <code>bfgs_trad</code> as <code>bfgs</code> and other suggestions for <code>relax_method</code>

GeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxation

Input&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details

Status: Open.

#5981 In deepmodeling/abacus-develop;

· QuantumMisaka opened on Mar 8, 2025

BUG: spin-polarized relax blast for Fe3C bulk when <code>symmetry 1</code>

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

GeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxation

SymmetryThis issue is related to symmetryThis issue is related to symmetry

Status: Open.

#5433 In deepmodeling/abacus-develop;

· QuantumMisaka opened on Nov 7, 2024

Bug: the cg-bfgs mixed optimization method does not work: "BFGS: move-length unreasonably short"

GeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxation

Status: Open.

#5326 In deepmodeling/abacus-develop;

· kirk0830 opened on Oct 23, 2024

ABACUS FIRE is much inefficient by ASE FIRE

GeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxation

MD & LAMMD and Larege Atomic ModelsMD and Larege Atomic Models

Status: Open.

#5060 In deepmodeling/abacus-develop;

· QuantumMisaka opened on Sep 6, 2024

BFGS in cell-relax cannot lead to convergence (48-atom C system)

GeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxation

Status: Open.

#4140 In deepmodeling/abacus-develop;

· kogareru1z opened on May 9, 2024

Strange stress and force variations in Fe16H O-site calculations

GeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxation

Status: Open.

#3995 In deepmodeling/abacus-develop;

· ieiue opened on Apr 16, 2024

cell-relax with <code>fixed_axes c</code> of 2D material finally carried out the <code>ab</code> vectors not in <code>xy</code> plane

GeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxation

Status: Open.

#3751 In deepmodeling/abacus-develop;

· xdzhu opened on Mar 20, 2024