Set the different `path_type` when using RelaxBandStructureMaker

Atomate
,
1

Hi there,

Is there a convenient way to set the different path_type, aka, ‘setyawan_curtarolo’, ‘hinuma’, or ‘latimer_munro’ when using RelaxBandStructureMaker?

Regards,
Zhao

2

I got it, as shown below:

Method 1:

from atomate2.vasp.flows.core import RelaxBandStructureMaker
from jobflow import Flow
from jobflow_remote import submit_flow
from pymatgen.core import Structure
from atomate2.vasp.powerups import (
    update_user_incar_settings,
    update_user_potcar_functional,
    update_user_kpoints_settings,
)
from pymatgen.io.vasp.outputs import Vasprun
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer

#https://www.vasp.at/wiki/index.php/NBANDS
def calculate_optimal_nbands(structure, ncores=16):
    """计算最优NBANDS值"""
    # 计算总价电子数
    nelect = 0
    for site in structure:
        if site.specie.symbol == "Mg":
            nelect += 2  # Mg价电子
        elif site.specie.symbol == "O":
            nelect += 6  # O价电子
        # 可以根据需要添加其他元素

    # 计算总离子数
    nions = len(structure)

    # 根据VASP文档计算NBANDS
    nbands_safe = int(nelect/2 + nions)

    # 确保NBANDS是核心数的倍数
    nbands = ((nbands_safe + ncores - 1) // ncores) * ncores

    print(f"总价电子数: {nelect}, 离子数: {nions}, 推荐NBANDS: {nbands}")
    return nbands

# 从静态计算中获取结构
#static_dir = "/home/werner/Desktop/std/38/bd/0c/38bd0c24-3463-445d-91e3-a2fb0d72ceca_1"
#vasprun = Vasprun(f"{static_dir}/vasprun.xml")
#structure = vasprun.final_structure

# 创建MgO惯用晶胞
#https://materialsproject.github.io/atomate2/user/running-workflows.html#bandstructure-workflows
#https://next-gen.materialsproject.org/materials/mp-1265
a = 4.19
structure = Structure.from_spacegroup(
    225,  # Fm-3m
    [[a, 0, 0], [0, a, 0], [0, 0, a]],
    ["Mg", "O"],
    [[0, 0, 0], [0.5, 0.5, 0.5]]
)

#Public/repo/github.com/materialsproject/pymatgen/get_primitive_standard_structure-and-k-path_implementation_and_usage.py
analyzer = SpacegroupAnalyzer(structure, symprec=0.01, angle_tolerance=5.0)
primitive = analyzer.get_primitive_standard_structure(international_monoclinic=False)

# 计算最优NBANDS
ncores = 16
nbands = calculate_optimal_nbands(primitive, ncores)

# 创建流并更新NBANDS
maker = RelaxBandStructureMaker()
maker = update_user_incar_settings(maker, {"NBANDS": nbands})

bandstructure_flow = maker.make(primitive, 
          # prev_dir=static_dir
)

nscf_line_user_kpoints_settings = {
        "line_density": 20,
        "kpath_kwargs": {
                         "has_magmoms":True, 
                         "path_type": "latimer_munro"  # 关键参数
                        } 
    }

# ref:
#Public/repo/github.com/materialsproject/pymatgen/elastic2ieee/reproduce_mp_elastic_constants_atomate2/reproduce-mp-elastic.py    
#https://github.com/Neraaz/HTESP/issues/1#issuecomment-2451363600
bandstructure_flow = update_user_kpoints_settings(bandstructure_flow, nscf_line_user_kpoints_settings, name_filter="non-scf line")

jf_flow = Flow(bandstructure_flow, name='MgO_bands')

resources = {
    "nodes": 1,
    "ntasks_per_node": ncores,
    "partition": "batch",
    "time": "2400:00:00",
    "qout_path": "%j.log"
}

# 提交计算
print(submit_flow(jf_flow, project='std', worker="vasp_slurm", resources=resources))

Method 2:

from atomate2.vasp.flows.core import RelaxBandStructureMaker, BandStructureMaker
from atomate2.vasp.jobs.core import NonSCFMaker
from atomate2.vasp.sets.core import NonSCFSetGenerator
from jobflow import Flow
from jobflow_remote import submit_flow
from pymatgen.core import Structure
from atomate2.vasp.powerups import update_user_incar_settings
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer

def calculate_optimal_nbands(structure, ncores=16):
    """计算最优NBANDS值"""
    nelect = sum(2 if site.specie.symbol == "Mg" else 6 for site in structure)
    nions = len(structure)
    nbands_safe = int(nelect/2 + nions)
    nbands = ((nbands_safe + ncores - 1) // ncores) * ncores
    print(f"总价电子数: {nelect}, 离子数: {nions}, 推荐NBANDS: {nbands}")
    return nbands

# 创建MgO结构
a = 4.19
structure = Structure.from_spacegroup(225, [[a,0,0],[0,a,0],[0,0,a]], ["Mg", "O"], [[0,0,0],[0.5,0.5,0.5]])

# 获取原胞
analyzer = SpacegroupAnalyzer(structure, symprec=0.01, angle_tolerance=5.0)
primitive = analyzer.get_primitive_standard_structure(international_monoclinic=False)

# 计算NBANDS
ncores = 16
nbands = calculate_optimal_nbands(primitive, ncores)

# 创建自定义生成器
custom_generator = NonSCFSetGenerator(
    user_kpoints_settings={
        "line_density": 20,
        "kpath_kwargs": {"path_type": "latimer_munro"}  # 关键参数
    }
)

# 创建maker链（确保BandStructureMaker已导入）
maker = RelaxBandStructureMaker(
    band_structure_maker=BandStructureMaker(
        bs_maker=NonSCFMaker(input_set_generator=custom_generator)
    )
)

# 更新INCAR设置
maker = update_user_incar_settings(maker, {"NBANDS": nbands})

# 创建流程
bandstructure_flow = maker.make(primitive)
jf_flow = Flow(bandstructure_flow, name='MgO_bands')

# 提交计算
resources = {"nodes": 1, "ntasks_per_node": ncores, "partition": "batch", "time": "2400:00:00"}
print(submit_flow(jf_flow, project='std', worker="vasp_slurm", resources=resources))