dpgen init_bulk PARAM [MACHINE]
其中MACHINE文件是可选的。
一、如果存在该文件，那么提交optimization或者MD任务时，程序会从中读取相关参数。init_bulk型任务在PARAM文件中分为四步：
1. 结构优化，工作文件夹是0.place_ele；
2. 微扰和标定，工作文件夹是01.scale_pert；
3. 运行短时间的AIMD，工作文件夹是02.md；
4. 收集数据，工作文件夹是02.md。
上述步骤需要依次运行，但是不需要同时运行所有步骤。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": 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_numb": 2,"md_nstep" : 5,"pert_box": 0.03,"pert_atom": 0.01,"coll_ndata": 5000,"type_map" : [ "Mg", "Al"],"_comment": "that's all"}
如果想给init_bulk任务指定起始结构，可以在PARAM设置：
"from_poscar": true,"from_poscar_path": "....../C_mp-47_conventional.POSCAR",
init_bulk功能支持调用VASP和ABACUS软件进行第一性原理计算，可以在init_fp_style里指定，如果不指定则默认是VASP。
PARAM文件的所有参数可在下表中查询，加粗关键字代表是必须的。
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Key | Type | Example | Discription |
stages | List of Integer | [1,2,3,4] | Stages for init_bulk |
Elements | List of String | ["Mg"] | Atom types |
cell_type | String | "hcp" | Specifying which typical structure to be generated. Optionsinclude 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 (cell_type, latt) will be aborted. Otherwise, these two keys are necessary. |
from_poscar_path | String | "....../C_mp-47_conventional.POSCAR" | Path of POSCAR for VASP or STRU for ABACUS. Necessaryif from_poscar is true. |
relax_incar | String | "....../INCAR" | Path of INCAR for VASP or INPUT for ABACUS for relaxation in VASP. Necessaryif stages include 1. |
md_incar | String | "....../INCAR" | Path of INCAR for VASP or INPUT for ABACUS for MD in VASP. Necessaryif stages include 3. |
scale | List of float | [0.980, 1.000, 1.020] | Scales for transforming cells. |
skip_relax | Boolean | False | If it's true, you may directly run stage 2 (pertub and scale) using an unrelaxed POSCAR. |
pert_numb | Integer | 30 | Number of pertubations for each POSCAR. |
pert_box | Float | 0.03 | Percentage of Perturbation for cells. |
pert_atom | Float | 0.01 | Pertubation of each atoms (Angstrom). |
md_nstep | Integer | 10 | Steps of AIMD in stage 3. If it's not equal to settings via NSW in md_incar, DP-GEN will follow NSW. |
coll_ndata | Integer | 5000 | Maximal number of collected data. |
type_map | List | [ "Mg", "Al"] | The indices of elements in deepmd formats will be set in this order. |
init_fp_style | String | "ABACUS" or "VASP" | First-principle software. If this key is abscent, the default value will be "VASP". |
relax_kpt | String | "....../KPT" | Path of KPT file for relaxation in stage 1. Only useful if init_fp_style is "ABACUS". |
relax_kspacing | Integer or List of 3 integers | 10 | kspacing parameter for relaxation in stage 1. Only useful if init_fp_style is "ABACUS". |
md_kpt | String | "....../KPT" | Path of KPT file for MD simulations in stage 3. Only useful if init_fp_style is "ABACUS". |
md_kspacing | Integer or List of 3 integers | 10 | kspacing parameter for MD simulations in stage 3. Only useful if init_fp_style is "ABACUS". |
atom_masses | List of float | [24] | List of atomic masses of elements. The order should be the same as Elements. Only useful if init_fp_style is "ABACUS". |
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