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217 Open 1,657 Closed
217 Open 1,657 Closed
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Issues list

Is it possible to compile ABACUS with icpx (2024.x) using -DUSE_CUDA=1? Compile & CICD & Docs Issues related to compiling ABACUS GPU & DCU & HPC GPU and DCU and HPC related any issues Questions Raise your quesiton! We will answer it.
#5147 opened Sep 20, 2024 by AsTonyshment
1 of 10 tasks
SCF is faster when set pw_seed=0 Performance Issues related to fail running ABACUS
#5143 opened Sep 20, 2024 by pxlxingliang
9 tasks
1
Requests for functionality to develop support for initial wave function reading (init_chg=wfc) under spin-orbit coupling (nspin=4)
#5141 opened Sep 19, 2024 by 19227sh
14 tasks
@Qianruipku
Use PARAM instead of GlobalV
#5137 opened Sep 19, 2024 by A-006
4 of 8 tasks
nscfcalculation throw an ERROR KILLED BY SIGNAL: 6 (Aborted) in HSE calculation
#5135 opened Sep 19, 2024 by xdzhu
16 tasks
1
2
Inconsistent interface of hpsi and spsi
#5133 opened Sep 18, 2024 by Cstandardlib
8 tasks
1
1
Atomic neighborhood construction is computationally inefficient for large-scale systems Performance Issues related to fail running ABACUS
#5124 opened Sep 18, 2024 by LiuXiaohui123321
9 tasks
1
Perf: use OpenMP to optimize the performance of PW wavefunction initialization procedure Performance Issues related to fail running ABACUS
#5123 opened Sep 18, 2024 by kirk0830
9 tasks
1
@kirk0830
Installation v3.7.5 by conda
#5118 opened Sep 17, 2024 by BingcanLi
1 of 14 tasks
2
The CMakeLists.txt for module_device has been commented out.
#5114 opened Sep 17, 2024 by A-006
4 of 8 tasks
The unit tests for deepks are not being compiled.
#5113 opened Sep 17, 2024 by A-006
4 tasks done
@dyzheng
Segmentation faults in TDDFT
#5108 opened Sep 15, 2024 by Fla4Lu
16 tasks
HSE calculation ran into oom_kill problem
#5107 opened Sep 15, 2024 by Cheng-JW
16 tasks
Unnecessary screen output when running ABACUS with dp
#5106 opened Sep 14, 2024 by ieiue
16 tasks
The scf of bcc Fe12 (110) surface energy calculation can't converge.
#5105 opened Sep 14, 2024 by ieiue
16 tasks
Speed is too slow in 3.7.5 with icpx than 3.6.5 with icpc for both PBE and EXX calculations Performance Issues related to fail running ABACUS
#5103 opened Sep 14, 2024 by xdzhu
9 tasks
9
ELPA error Questions Raise your quesiton! We will answer it.
#5101 opened Sep 14, 2024 by pxlxingliang
16 tasks
1
Error: xhegvd failed when running cell-relax of Fe2 with USPP Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
#5098 opened Sep 13, 2024 by ieiue
16 tasks
@YuLiu98
1
The manual for Polarization Calculation is misunderstanding easily Compile & CICD & Docs Issues related to compiling ABACUS
#5095 opened Sep 13, 2024 by iduygnay
1 of 9 tasks
@jingan-181
Is that normal for EXX EDIFF nearly the same when exx_mixing_beta is different ? Questions Raise your quesiton! We will answer it.
#5091 opened Sep 12, 2024 by QuantumMisaka
1 of 10 tasks
1
Feature: LOBPCG the new eigensolver Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#5089 opened Sep 12, 2024 by Cstandardlib
14 tasks
@Cstandardlib
Daily PW test failed at 20240912 Compile & CICD & Docs Issues related to compiling ABACUS
#5087 opened Sep 12, 2024 by pxlxingliang
9 tasks
4
Segment fault from zero-size RI::Tensor in PCA Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
#5086 opened Sep 11, 2024 by maki49
2
ModuleIO::read_rhog does not support kpar > 1 Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#5083 opened Sep 11, 2024 by Qianruipku
16 tasks
1
@YuLiu98
2
Want some help in accelerating the SCF convergence in Fe-bearing systems using DFT+U. Questions Raise your quesiton! We will answer it.
#5080 opened Sep 11, 2024 by Weizhang88
1 of 10 tasks
@dyzheng
4
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