Zhuoyuan

Hard to reach convergence of some magnetic elements & abnormal slow of ABACUS `scf` calculations

8

### Details Please see below attached cases as described by the title: - Hard to converge within consideration long period (most are magnetic): [Ni-hcp_uncov.zip](https://github.com/deepmodeling/abacus-develop/files/15274369/Ni-hcp_uncov.zip) [Mn-bcc_uncov.zip](https://github.com/deepmodeling/abacus-develop/files/15274371/Mn-bcc_uncov.zip) [Fe-fcc_uncov.zip](https://github.com/deepmodeling/abacus-develop/files/15274375/Fe-fcc_uncov.zip) [Cr-bcc_uncov.zip](https://github.com/deepmodeling/abacus-develop/files/15274381/Cr-bcc_uncov.zip) [Co-bcc_uncov.zip](https://github.com/deepmodeling/abacus-develop/files/15274382/Co-bcc_uncov.zip) [Ce-bcc-uncov.zip](https://github.com/deepmodeling/abacus-develop/files/15274384/Ce-bcc-uncov.zip) -...

OutOfMemeryError running 16 atoms system sci on 4 * DCU node

4

### Details As described in the title. The 16 atoms task with `kspacing`=0.05 Bohr^-1 is given by: [relax_task.zip](https://github.com/deepmodeling/abacus-develop/files/15248791/relax_task.zip) **Image**: registry.dp.tech/dptech/abacus:v3.6.0 **node type**: 4 * DCU_16g **command**: OMP_NUM_THREADS=1 mpirun -np 4...

[BUG] Wrong cell shape when convert structure between `vasp/poscar` and `lammps/lmp`

3

### Bug summary When configuration converting between `POSCAR` and `lammps/lmp` via `dpdata`, I get a totally different resulted cell structure. Did I make a mistake or it appears to be...

Add `post_func_skip_list` to control execution of post functions

1

In respond to required function associated with recent discussion topic #641 and #642

### Summary Add a controller to switch on/off registered post function `rot_lower_triangular` when load system from `POSCAR` ### Detailed Description As `rot_lower_triangular` function may re-orient structure under global coordinates that...