比如,用户可以单独运行步骤1和2,从而生成dpgen run命令的起始步所需要的超晶包(supercells)。 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"...
{ "stages" : [1,2,3,4], "cell_type": "hcp", "latt": 4.479, "super_cell": [2, 2, 2], "elements": ["Mg"], "potcars": [".../POTCAR"], "relax_incar": ".../INCAR_metal_rlx", "md_incar" : ".../INCAR_metal_md", "scale": [1.00], "skip_relax": false, "pert...
{ "stages" : [1,2,3,4], "cell_type": "hcp", "latt": 4.479, "super_cell": [2, 2, 2], "elements": ["Mg"], "potcars": [".../POTCAR"], "relax_incar": ".../INCAR_metal_rlx", "md_incar" : ".../INCAR_metal_md", "scale": [1.00], "skip_relax": false, "pert...
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...
convert_stress(s6_0, cell0, cell_new)[source] dpgen.data.tools.io_lammps.dir2car(v, A)[source] Direct to cartesian coordinates. dpgen.data.tools.io_lammps.get_atoms_ntypes(atoms)[source] dpgen.data.tools.io_lammps.get_typeid(typeids, csymbol)[source] dpgen.data.tools.io_lammps...
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*....
"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...
The product (electrical, electronic equipment, Mercury-containing button cell battery) should not be placed in municipal waste. Check local regulations for disposal of electronic products. The use of trademark symbol (™, ®) appears on this website means that the word text, trademarks, logos...
The product (electrical, electronic equipment, Mercury-containing button cell battery) should not be placed in municipal waste. Check local regulations for disposal of electronic products. The use of trademark symbol (™, ®) appears on this website means that the word text, trademarks, logos...
6 cell Processor And Memory Features Processor Brand Intel Processor Name Atom Quad Core Processor Generation 1st Gen SSD No RAM 1 GB RAM Type DDR3 HDD Capacity 250 GB Processor Variant N455 Chipset NM10 Express Clock Speed 1.66 GHz Memory Slots ...