Xudong Zhu

### Bug summary I wonder if DP-GEN deleted the 'remote_work' folder too fast, causing the previous calculation results to be deleted before they were copied to dpgen's running directory. The...

`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

2

### Describe the bug When I was using ABACUS versions 3.7.1 and 3.7.2 for HSE calculations, the program crashed after completing the first round of EXX with an error message...

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"

2

### Details When I used `icpx` to compile in ABACUS version 3.7.0, there were no issues. However, when compiling versions 3.7.1 and 3.7.2, I encountered a problem where the OneAPI...

NEW parameter `easy_axis` or `spin_axis` should be added to modify the easy axis of magnetization in `noncolin=0 lspinorb=1 nspin=4` case

1

### Background Now the `noncolin=0 lspinorb=1` case in ABACUS let the mag moment is constrained along the Z direction, which means that the mag moment can be only set to...

Adding the switch for rotating the vacuum layer direction of 2D material to x direction to accelerate the calculation

2

### Background For two-dimensional system in ABACUS, the parallel computation is faster along the _x_ direction. However, the vacuum layer is set in the _z_ direction in common two-dimensional material...

Different running time of MPI processes rised parallization speed collapse

6

### Describe the bug In the latest 3.7.5 version, when I set `OMP_NUM_THREADS_NUM=2 mpirun -np 20 abacus` it gives normal speed (9 sec) but after 2 steps it goes to...

Speed is too slow in `3.7.5 with icpx` than `3.6.5 with icpc` for both PBE and EXX calculations

13

### Details Recently, I perform SOC + EXX calculation. You can check the INPUT and output files in [hse-3.6vs3.7-lowerspeed.zip](https://github.com/user-attachments/files/17002046/hse-3.6vs3.7-lowerspeed.zip) When I choose 3.6.5 version to calculate, the speed is OK....

Errors SIGNAL9 and SIGNAL6 during SOC DFT+U calculations

3

### Describe the bug When performing calculations with `nspin=4 lspinorb=1 dft_plus_u=1` using versions 3.7.3 and 3.7.4 of ABACUS, I encountered SIGNAL9 and SIGNAL6 errors. These errors occurred when using `4...

Add the valence electron configurations in the screen output

1

### Background By now the header of the output include the ELEMENT, ORBITALS and so on, which makes users need to calculate to find out the valence electron configurations by...

cell-relax with `fixed_axes c` of 2D material finally carried out the `ab` vectors not in `xy` plane

2

### Describe the bug When using ABACUS for cell-relax, the `fixed_axes c` option was used, and as a result, both lattice vectors **_a_** and **_b_** have components in the **_z_**-direction....