Peng Xingliang

Interface testing with other third-party software is required

1

### Describe the Testing Issue Currently, some software already supports post-processing of ABACUS. In the development process of ABACUS, we need some automated testing to detect whether these interfaces are...

### Describe the Testing Issue We need a test suite to test the performance of the relax in ABACUS. ### Additional Context _No response_ ### Task list for Issue attackers...

unstable performance of gnu-dav/omp-intel-dav/gnu-elpa/omp-intel-elpa

3

### Details Since 20240112, the performance of gnu-dav/omp-intel-dav/gnu-elpa/omp-intel-elpa is unstable.   details can be found in: https://labs.dp.tech/projects/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fsched-abacustest-summary-daily-09e212 ### Task list for Issue attackers (only for developers) - [ ]...

### Describe the Testing Issue For below 5 alloy system, the SCF is hard to converge in 100 steps, and three of them have a large drho about 1e0 even...

SCF cannot converge for pseudopotential with 5f electrons

1

### Describe the Testing Issue I try to do relax for Pu, but the SCF cannot converge in 200 steps, and the drho even at 1e2 level. ``` DA193 -7.265806e+03...

[BUG] rsync receive data from remote platform failed

5

### Bug summary I use dpgen to submit a dpgen job to run the fp on SUGON platform, the fp is like: ``` "fp": [ { "command": "OMP_NUM_THREADS=1 mpirun -np...

kpar calculation error

6

### Describe the bug When I set kpar=4 in LCAO calculations, during the SCF, abacus is stopped abnormal: ``` * * * * * *

The stress of LCAO SOC seems wrong

2

### Describe the bug I have do the stress finite difference test on FeRh and NiMnTi, and the deviation between analytical stress and finite difference stress is larger than 1...

### Describe the Testing Issue Inputs and results: [u.zip](https://github.com/user-attachments/files/16489660/u.zip) ### Additional Context _No response_ ### Task list for Issue attackers (only for developers) - [ ] Understand the testing issue...

### Describe the bug Below calculation has error in init atomic wfc: ``` DONE(0.78142 SEC) : INIT SCF * * * * * *