def Write_NONSCF_KPOINTS(self,
mode="line",
nedos=601,
reciprocal_density=100,
sym_prec=0.1,
kpoints_line_density=20,
optics=False,
**kwargs):
"""
generate KPOINTS for DOS (mode="uniform") or band struture (mode="line") by pymatgen.io.vasp.set.MPNonSCFSet
input arguments:
-mode (str): 'line' or 'uniform'
-nedos (int): default 601. Only valid at mode='uniform'
-reciprocal_density (int): default 100. Only valid at mode='uniform'
-sym_prec (float): default 0.1
-kpoints_line_density (int): default 20. Only valid at mode='line'
-optics (bool)
"""
vis = MPNonSCFSet(structure=self.structure,
mode=mode,
nedos=nedos,
reciprocal_density=reciprocal_density,
sym_prec=sym_prec,
kpoints_line_density=kpoints_line_density,
optics=optics)
vis.kpoints.write_file(os.path.join(self.cal_loc, "KPOINTS"))
def Write_NONSCF_KPOINTS(structure_filename="./POSCAR",
mode='line',
nedos=601,
reciprocal_density=100,
sym_prec=0.1,
kpoints_line_density=20,
optics=False,
**kwargs):
"""
generate KPOINTS for DOS (mode="uniform") or band struture (mode="line") by pymatgen.io.vasp.set.MPNonSCFSet
input arguments:
-structure_filename (str): a file that can be understood by pymatgen.Structure.from_file.
-mode (str): 'line' or 'uniform'
-nedos (int): default 601. Only valid at mode='uniform'
-reciprocal_density (int): default 100. Only valid at mode='uniform'
-sym_prec (float): default 0.1
-kpoints_line_density (int): default 20. Only valid at mode='line'
-optics (bool)
"""
#print(os.getcwd())
#print(os.listdir())
#print(structure_filename)
struct = Structure.from_file(structure_filename)
vis = MPNonSCFSet(structure=struct,
mode=mode,
nedos=nedos,
reciprocal_density=reciprocal_density,
sym_prec=sym_prec,
kpoints_line_density=kpoints_line_density,
optics=optics)
folder = os.path.split(structure_filename)[0]
vis.kpoints.write_file(os.path.join(folder, "KPOINTS"))
def setUp(self):
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
lattice = [
[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603],
]
structure = Structure(lattice, ["Si", "Si"], coords)
input_sets = {
"GGA Structure Optimization": MPRelaxSet(structure),
"GGA Static": MPStaticSet(structure),
"GGA NSCF Line": MPNonSCFSet(structure, mode="line"),
"GGA NSCF Uniform": MPNonSCFSet(structure, mode="uniform"),
}
tasks = []
t_id = 1
for task_type, input_set in input_sets.items():
doc = {
"true_task_type": task_type,
"last_updated": datetime.now(),
"task_id": t_id,
"state": "successful",
"orig_inputs": {
"incar": input_set.incar.as_dict(),
"kpoints": input_set.kpoints.as_dict(),
},
"output": {
"structure": structure.as_dict()
},
}
t_id += 1
tasks.append(doc)
self.test_tasks = MemoryStore("tasks")
self.task_types = MemoryStore("task_types")
self.test_tasks.connect()
self.task_types.connect()
self.test_tasks.update(tasks)
