Questions about the use of init_surf

[jaejae9804]

Thanks in advance for checking out my discussion for everyone.

Currently, I want to generate structures of slab models including two types of metal element species. From what Ive seen in the documentations, I can either specify the cell_type in dpgen init_surf param.json file to generate simple unit cells, or I could just set from_poscar to true to use pre-optimized structures. So, what I want to do is to use bulk-type intermediate compounds as a starting point of dpgen init_surf to generate slab structures. However, when I use the following param.json file:
{
"stages": [1, 2],
"from_poscar": true,
"from_poscar_path": "./POSCAR",
"super_cell": [1, 1, 1],
"layer_numb": 4,
"vacuum_max": 12.0,
"vacuum_resol": [0.5, 1.0],
"mid_point": 6.0,
"millers": [
[0, 0, 1],
[1, 0, 0],
[0, 1, 0]
],
"elements": ["A", "B"],
"potcars": [
"./POTCAR_A", "./POTCAR_B"
],
"relax_incar": "./INCAR.rlx",
"scale": [1.0],
"skip_relax": true,
"pert_numb": 5,
"pert_box": 0.03,
"pert_atom": 0.01,
"coll_ndata": 5000
}

I end up with the following error saying that I should specify the cell_type keyword:

Traceback (most recent call last):
File "/home/mesiya9804/anaconda3/envs/deepmd/bin/dpgen", line 10, in
sys.exit(main())
^^^^^^
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.12/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.12/site-packages/dpgen/data/surf.py", line 627, in gen_init_surf
place_element(jdata)
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.12/site-packages/dpgen/data/surf.py", line 314, in place_element
cell_type = class_cell_type(jdata)
^^^^^^^^^^^^^^^^^^^^^^
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.12/site-packages/dpgen/data/surf.py", line 99, in class_cell_type
ct = jdata["cell_type"]
~~~~~^^^^^^^^^^^^^
KeyError: 'cell_type'

And when I do specify the cell_type by assigning any type of unit cell, say fcc, it seems to work well, but not in a way that Ive intended. If I do as I said, the dpgen init_surf stage creates slab structures with various compositions. To be more specific, for the slab-001 system, every compositions possible are created. But what I wanted is to create (001) slab structure of the intermediate compound. Is this the way it should be? or am I doing something wrong?

[jaejae9804]

When I went through the POSCAR files created in the 00.place_ele folder-sys-- folders, unlike init_bulk Ive found out that all the POSCAR files had the same compositions. So I could conclude that the init_surf function doesnt make slab structures with different composition values. Then what are the different sys-- folders for? The numbers behind the sys- used to state the atom numbers for each specie in the init_bulk stage. But it seems that in init_surf stage it doesnt. Does it have anything to do with the random occupation?