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192 Open 1,541 Closed
192 Open 1,541 Closed
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Issues list

noncolliner + SOC calculation is not converged in Fe2/SnTe
#4876 opened Aug 5, 2024 by pxlxingliang
9 tasks
noncollinear (+SOC) not converge in Fe32 and FeC systems non-collinear+SOC Issues related to SOC
#4869 opened Aug 2, 2024 by hongriTianqi
16 tasks
KILLED BY SIGNAL: 6 (Aborted) caused by Gint_interface::cal_gint_vlocal in EXX calculation when using ABACUS 3.7.1 and 3.7.2 Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
#4867 opened Aug 2, 2024 by xdzhu
16 tasks
@dzzz2001
1
Bug: ABACUS PW OCCUPIED band energies mismatch with Quantum ESPRESSO even setting pseudo_rcut and pseudo_mesh Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
#4863 opened Aug 2, 2024 by kirk0830
16 tasks
Question: Davidson slowed down by maintaining unneeded scc array Questions Raise your quesiton! We will answer it.
#4856 opened Aug 1, 2024 by Cstandardlib
1 of 10 tasks
1
3
The stress loc module has optimization space. GPU & DCU & HPC GPU and DCU and HPC related any issues
#4850 opened Jul 31, 2024 by grysgreat
14 tasks
1
For anyone who uses icpx in intel OneAPI to compile ABACUS and encounters an error as "Invalid MKL INTERFACE FULL intel lp64, options are: intel ilp64" Questions Raise your quesiton! We will answer it.
#4845 opened Jul 31, 2024 by xdzhu
2 of 10 tasks
2
Bug: atomic position in charge density Gaussian cube file is not written correctly Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
#4844 opened Jul 31, 2024 by kirk0830
16 tasks
1
Structure 5 are unconverged and not collected! Questions Raise your quesiton! We will answer it.
#4840 opened Jul 31, 2024 by duousername1
16 tasks
output Hirshfeld charges Feature Discussed The features will be discussed first but will not be implemented soon
#4836 opened Jul 30, 2024 by Satinelamp
14 tasks
2
Should OpenMP be added? Performance Issues related to fail running ABACUS
#4834 opened Jul 30, 2024 by A-006
9 tasks
TDDFT restart: efield_*.dat file incorrectly appended when calculation restart Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
#4833 opened Jul 30, 2024 by AsTonyshment
16 tasks
!! CONVERGENCE HAS NOT BEEN ACHIEVED !! Questions Raise your quesiton! We will answer it.
#4821 opened Jul 29, 2024 by duousername1
16 tasks done
21
"index != GlobalC::ucell.natomwfc" error in init_wfc atomic Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
#4819 opened Jul 29, 2024 by pxlxingliang
16 tasks
@kirk0830
Problems about out_mat_dh and Gint::cpu_dvlocal_interface Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT Questions Raise your quesiton! We will answer it.
#4818 opened Jul 29, 2024 by maki49
control the output frequency of out_pot and out_chg In Progress Features that are in progress Input&Output Suitable for coders without knowing too many DFT details
#4813 opened Jul 28, 2024 by Satinelamp
14 tasks
@YuLiu98
1
Code Quality: improve numerical stability of base_mixing class Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#4802 opened Jul 26, 2024 by WHUweiqingzhou
8 tasks
1
1
Feature: need a feature to read charge density and rotate easy-axis for SOC nscf calcualtions Features Needed The features are indeed needed, and developers should have sophisticated knowledge Input&Output Suitable for coders without knowing too many DFT details
#4801 opened Jul 26, 2024 by WHUweiqingzhou
14 tasks
kpar calculation error Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
#4783 opened Jul 25, 2024 by pxlxingliang
16 tasks
4
R2SCAN convergence problem in NAO v2.1(dev) Performance Issues related to fail running ABACUS
#4781 opened Jul 24, 2024 by QuantumMisaka
9 tasks
2
HF energy soared for new SIAB basis set when SCF EXX Related to EXX, this label is designed only for PeizeLin and Maki49
#4778 opened Jul 24, 2024 by AroundPeking
16 tasks
@jinzx10 @kirk0830
8
Request: Virtual Crystal Approximation for disorder soild simulation Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#4763 opened Jul 23, 2024 by QuantumMisaka
14 tasks
@mohanchen
1
Abosolute path in STRU is conficted with the change of default setting of pseudo_dir and orbital_dir in version 3.7.1 set to ./ Input&Output Suitable for coders without knowing too many DFT details
#4760 opened Jul 22, 2024 by xdzhu
16 tasks
@pxlxingliang
2
Request: plenty of functions are not recorded or recorded correctly with timer Performance Issues related to fail running ABACUS
#4755 opened Jul 22, 2024 by kirk0830
9 tasks
Compilation error with v3.7.0 Compile & CICD & Docs Issues related to compiling ABACUS
#4750 opened Jul 21, 2024 by scott-5
16 tasks
@Flying-dragon-boxing
5
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