deepmodeling abacus-develop Discussions
Discussions
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You must be logged in to vote Request: plenty of functions are not recorded or recorded correctly with timer
PerformanceIssues related to fail running ABACUS -
You must be logged in to vote R2SCAN convergence problem
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You must be logged in to vote Request: R2SCAN+rvv10 or R2SCAN+D4 mGGA functional in ABACUS itself
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote Question: a rough test indicates the accuracy of grid integration cannot converge to < 1 kcal/mol level smoothly
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You must be logged in to vote Discussion: What's the Suitable Framework for HSolver Module in LCAO Iterative Solver
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You must be logged in to vote Request: DeepMD Pytorch Interface
Feature DiscussedThe features will be discussed first but will not be implemented soon -
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You must be logged in to vote Feature:
Features Neededget_pchgandget_wfdo not supportnspin=4The features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Noncollinear density functional theory from PHYSICAL REVIEW RESEARCH 5, 013036 (2023)
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Request for non-collinear functional needed in gks and spin spiral calculation( directly setting q vector)
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote abacustest functionality issue
Input&OutputSuitable for coders without knowing too many DFT details -
You must be logged in to vote GEMC module for studing catalyst evolution under operando conditions
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote Use correct Intel MKL config file for CMake
BugsBugs that only solvable with sufficient knowledge of DFT -
You must be logged in to vote using DFT+U during TDDFT
QuestionsRaise your quesiton! We will answer it. -
You must be logged in to vote Feature: Restricted Molecular Dynamics Simulation
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Request: Virtual Crystal Approximation for disorder soild simulation
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Feature: support low-memory cost mode for PW calculation
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Feature: how can ABACUS perform metadynamics?
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Feature: LOBPCG the new eigensolver
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Request: Plumed for ABACUS AIMD/DPMD
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote Bug: restart from charge density cannot work as expected with symmetry=0
BugsBugs that only solvable with sufficient knowledge of DFT -
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You must be logged in to vote Request: Transition State Optimization in ABACUS itself
Feature DiscussedThe features will be discussed first but will not be implemented soon -
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