"cell_type": "hcp", "latt": 4.479, "super_cell": [2, 2, 2], "elements": ["Mg", "Al"], "potcars": [".../POTCAR"], "relax_incar": ".../INCAR_metal_rlx", "md_incar" : ".../INCAR_metal_md", "scale": [1.00], "skip_relax": false, "pert_numb": 2, "md_nste...
对LiSi体系,我们通过POSCAR文件指定了 stages 1 的初始结构,此时,cell_type 和 latt 关键词不生效。对金属单质等体相体系,可以依据上述关键词及 super_cell 自动生成相应的晶体初始结构。 DPGEN-init关键词的详细说明 如下表所示,列出了param.json 中各关键词的详细说明,其中粗体显示的关键词如 Elements 在所有情形...
"elements": ["Li","Si"],"cell_type": "diamond","latt": 10.0,"super_cell": [1, 1, ...
二、如果 MACHINE文件不存在,则仅执行所有步骤中的一步,DP-GEN会生成相应的任务,但是用户需要介入并提交脚本。 官网提供的生成hcp结构的PARAM脚本如下: { "stages" : [1,2,3,4], "cell_type": "hcp", "latt": 4.479, "super_cell": [2, 2, 2], "elements": ["Mg"], "potcars": [".../PO...
"train": { "command": "dp", "machine": { "batch_type": "Shell", "context_type": "local", "local_root": "./", "remote_root": "/home/user1234/work_path" }, "resources": { "number_node": 1, "cpu_per_node": 4, "gpu_per_node": 1, "group_size": 1, "source_list"...
"cell_type": "fcc", "from_poscar": true, "from_poscar_path": "POSCAR", "super_cell": [ 1, 1, 1 ], "layer_numb": 3, "vacuum_max": 5, "vacuum_resol": [0.5,2], "mid_point": 2.0, "millers": [ [ 1, 0, 0 ]
cell_type String "hcp" Specifying which typical structure to be generated. Options include fcc, hcp, bcc, sc, diamond. latt Float 4.479 Lattice constant for single cell. from_poscar Boolean True Deciding whether to use a given poscar as the beginning of relaxation. If it's true, keys (cel...
ase2lammpsdata(atoms, typeids=None, fout='out.lmp')[source] dpgen.data.tools.io_lammps.car2dir(v, Ainv)[source] Cartesian to direct coordinates. dpgen.data.tools.io_lammps.convert_cell(ase_cell)[source] Convert a parallel piped (forming right hand basis) to lower triangular matrix ...
init_fp_style关键字需设置为ABACUS,如果from_poscar为true,则会读取from_poscar_path指定的STRU文件,且cell_type关键字失效。super_cell用于括胞,推荐直接使用括胞之后的 STRU 文件,则super_cell设置为[1, 1, 1]。括胞一般根据需求而定,使得三个方向的 cell 长度约为 6 埃以上(经验性的)。其中还用到了*....
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