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114 Open 2,145 Closed
114 Open 2,145 Closed
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Issues list

One case in Integrated test sometimes fails
#6219 opened May 15, 2025 by Critsium-xy
16 tasks
1
Feature Request: Support cube format real-space wave function output for Plane Wave basis set Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#6216 opened May 14, 2025 by AsTonyshment
1
@AsTonyshment
the time used for the local potential during the relaxation calculation is 2.5 times that of the SCF calculation for HSE function. Questions Raise your quesiton! We will answer it.
#6212 opened May 13, 2025 by liusss324
16 tasks
2
By using LCAO basis, we should support reading wave functions in binary format Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#6206 opened May 11, 2025 by mohanchen
14 tasks
RT-TDDFT CI/CD test case 07_NO_EDM_TDDFT shows inconsistent results between CPU and GPU devices Bugs Bugs that only solvable with sufficient knowledge of DFT GPU & DCU & HPC GPU and DCU and HPC related any issues Unit Tests/Integreate Tests Issues/PR related to unit tests and integrate tests
#6199 opened May 8, 2025 by AsTonyshment
@AsTonyshment
2
Question: why do the dimension of psi differ from gamma-only and multi-k situation in LCAO basis Questions Raise your quesiton! We will answer it.
#6198 opened May 8, 2025 by dzzz2001
1 of 10 tasks
There is an Error: The movement of atom is larger than the length of cell. Questions Raise your quesiton! We will answer it.
#6196 opened May 8, 2025 by ieiue
16 tasks
4
The problem of using openmpi-v4 of toolchain to compile abacus-develop-LTSv3.10.0 Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#6195 opened May 6, 2025 by summitmoon
1 of 16 tasks
@dyzheng
4
structure relax for matnetic system Questions Raise your quesiton! We will answer it.
#6193 opened May 5, 2025 by matphy1
16 tasks
@dyzheng
3
magnetic calculation errors Questions Raise your quesiton! We will answer it.
#6191 opened May 5, 2025 by matphy1
16 tasks
3
[Compile] Build failed with LibRI via OneAPI 2025.1 Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS EXX and lr-TDDFT Related to EXX or lr-TDDFT
#6190 opened May 5, 2025 by QuantumMisaka
16 tasks
@PeizeLin
Question: Velocity gauge RT-TDDFT - Reproducing Figure Questions Raise your quesiton! We will answer it.
#6184 opened May 2, 2025 by sjkim-seokjinkim
1 of 10 tasks
7
Strange Bug in 315_NO_sol_H2O Bugs Bugs that only solvable with sufficient knowledge of DFT
#6180 opened Apr 30, 2025 by mohanchen
@YuLiu98
1
Unable to find header file when compiling on DCU Questions Raise your quesiton! We will answer it.
#6177 opened Apr 29, 2025 by tang070205
1 of 10 tasks
2
Bug: Make Build Fails for PW-only Configuration Due to LCAO Dependencies Bugs Bugs that only solvable with sufficient knowledge of DFT Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#6174 opened Apr 28, 2025 by jieli-matrix
16 tasks
@mohanchen
1
calculation of Born effective charge Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#6168 opened Apr 24, 2025 by MoseyQAQ
14 tasks
@mohanchen
1
The plotted density of states diagram does not have abscisa Performance Issues related to fail running ABACUS
#6162 opened Apr 23, 2025 by Saberg1001
9 tasks
1
Decomposed Mulliken populations in mulliken.txt violate Aufbau principle occupancy limits Questions Raise your quesiton! We will answer it.
#6161 opened Apr 22, 2025 by ahxbcn
1 of 10 tasks
1
BLYP calculations won't run with nspin=2 and the error message is confusing Questions Raise your quesiton! We will answer it.
#6153 opened Apr 16, 2025 by Flying-dragon-boxing
16 tasks
1
Precision Discrepancy of stress between single- and multi-core Bugs Bugs that only solvable with sufficient knowledge of DFT GPU & DCU & HPC GPU and DCU and HPC related any issues
#6142 opened Apr 11, 2025 by Cstandardlib
16 tasks
@pxlxingliang
2
Bug: GPU false results of cell-relax Bugs Bugs that only solvable with sufficient knowledge of DFT GeometryRelaxation Issues related to geometry relaxation GPU & DCU & HPC GPU and DCU and HPC related any issues
#6141 opened Apr 11, 2025 by Cstandardlib
16 tasks
@pxlxingliang
1
HSE calculation with symmetry=1 seems strange, giving EDIFF(outer loop) as large as 1e+7 EXX and lr-TDDFT Related to EXX or lr-TDDFT Questions Raise your quesiton! We will answer it.
#6138 opened Apr 10, 2025 by xuan112358
16 tasks
1
Inconsistent SCF energy with different kpar settings and number of MPI processes/OpenMP threads Questions Raise your quesiton! We will answer it.
#6134 opened Apr 10, 2025 by ahxbcn
16 tasks
Failed to read 8 bytes from input stream at first SCF iteration EXX and lr-TDDFT Related to EXX or lr-TDDFT
#6132 opened Apr 9, 2025 by stilldown
16 tasks
1
@xuan112358
5
Negative beta rho in DFT calculations Input&Output Suitable for coders without knowing too many DFT details Questions Raise your quesiton! We will answer it.
#6128 opened Apr 8, 2025 by BariumOxide13716
16 tasks
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