Shen-Zhen-Xiong

SOC test set request

3

### Details Can we provide a set of SOC tests

Output Hamiltonian SOC and non-SOC part separately

1

### Background Magnetic anisotropy energy（MAE） and Dzyaloshinskii-Moriya interaction (DMI) can be calculated through Green’s function method. Recently, the interface from ABACUS to TB2J had been completed, if we can output...

### Details For ABACUS version commit (c8fdd3c9046566f93813485fc85a677cd715b178), by using the same input, through single step time is only 150 seconds in mpi which is less than 180 seconds in omp,...

HSE can not converge

3

### Describe the bug [v20240327_hse_case.tar.gz](https://github.com/deepmodeling/abacus-develop/files/14770209/v20240327_hse_case.tar.gz) I calculate a 2D CrTe2 system with HSE, it is can not converged for 500 scf steps. ### Expected behavior _No response_ ### To Reproduce...

LDA orbitals and pseudopotential requirements (availabel LDA pseudopotentials)

3

### Background ABACUS is a general-purpose software that supports various types of pseudopotentials. However, at present, it still lacks complete LDA pseudopotentials and orbitals. In a magnetic system, considering the...