def vac_antisite_def_struct_gen(mpid, mapi_key, cellmax, struct_file=None):
if not mpid and not struct_file:
print ("============\nERROR: Provide an mpid\n============")
return
# Get primitive structure from the Materials Project DB
if not struct_file:
if not mapi_key:
with MPRester() as mp:
struct = mp.get_structure_by_material_id(mpid)
else:
with MPRester(mapi_key) as mp:
struct = mp.get_structure_by_material_id(mpid)
else:
struct = Structure.from_file(struct_file)
sga = SpacegroupAnalyzer(struct)
prim_struct = sga.find_primitive()
#prim_struct_sites = len(prim_struct.sites)
#conv_struct = sga.get_conventional_standard_structure()
#conv_struct_sites = len(conv_struct.sites)
#conv_prim_ratio = int(conv_struct_sites / prim_struct_sites)
# Default VASP settings
def_vasp_incar_param = {'ISIF':2, 'EDIFF':1e-6, 'EDIFFG':0.001,}
kpoint_den = 15000
# Create bulk structure and associated VASP files
sc_scale = get_sc_scale(inp_struct=prim_struct, final_site_no=cellmax)
blk_sc = prim_struct.copy()
blk_sc.make_supercell(scaling_matrix=sc_scale)
site_no = blk_sc.num_sites
# Rescale if needed
while site_no > cellmax:
max_sc_dim = max(sc_scale)
i = sc_scale.index(max_sc_dim)
sc_scale[i] -= 1
blk_sc = prim_struct.copy()
blk_sc.make_supercell(scaling_matrix=sc_scale)
site_no = blk_sc.num_sites
blk_str_sites = set(blk_sc.sites)
custom_kpoints = Kpoints.automatic_density(blk_sc, kppa=kpoint_den)
mpvis = MPMetalRelaxSet(blk_sc, user_incar_settings=def_vasp_incar_param,
user_kpoints_settings=custom_kpoints)
if mpid:
root_fldr = mpid
else:
root_fldr = struct.composition.reduced_formula
fin_dir = os.path.join(root_fldr, 'bulk')
mpvis.write_input(fin_dir)
if not mpid: # write the input structure if mpid is not used
struct.to(fmt='poscar', filename=os.path.join(fin_dir, 'POSCAR.uc'))
# Create each defect structure and associated VASP files
# First find all unique defect sites
periodic_struct = sga.get_symmetrized_structure()
unique_sites = list(set([periodic_struct.find_equivalent_sites(site)[0] \
for site in periodic_struct.sites]))
temp_struct = Structure.from_sites(sorted(unique_sites))
prim_struct2 = SpacegroupAnalyzer(temp_struct).find_primitive()
prim_struct2.lattice = prim_struct.lattice # a little hacky
for i, site in enumerate(prim_struct2.sites):
vac = Vacancy(structure=prim_struct, defect_site=site)
vac_sc = vac.generate_defect_structure(supercell=sc_scale)
# Get vacancy site information
vac_str_sites = set(vac_sc.sites)
vac_sites = blk_str_sites - vac_str_sites
vac_site = next(iter(vac_sites))
site_mult = vac.get_multiplicity()
vac_site_specie = vac_site.specie
vac_symbol = vac_site_specie.symbol
custom_kpoints = Kpoints.automatic_density(vac_sc, kppa=kpoint_den)
mpvis = MPMetalRelaxSet(vac_sc,
user_incar_settings=def_vasp_incar_param,
user_kpoints_settings=custom_kpoints)
vac_dir = 'vacancy_{}_mult-{}_sitespecie-{}'.format(
str(i+1), site_mult, vac_symbol)
fin_dir = os.path.join(root_fldr, vac_dir)
mpvis.write_input(fin_dir)
# Antisites generation at the vacancy site
struct_species = blk_sc.species
for specie in set(struct_species) - set([vac_site_specie]):
specie_symbol = specie.symbol
anti_sc = vac_sc.copy()
anti_sc.append(specie, vac_site.frac_coords)
mpvis = MPMetalRelaxSet(anti_sc,
user_incar_settings=def_vasp_incar_param,
user_kpoints_settings=custom_kpoints)
anti_dir = 'antisite_{}_mult-{}_sitespecie-{}_subspecie-{}'.format(
str(i+1), site_mult, vac_symbol, specie_symbol)
fin_dir = os.path.join(root_fldr, anti_dir)
mpvis.write_input(fin_dir)
def vac_antisite_def_struct_gen(mpid, mapi_key, cellmax):
if not mpid:
print("============\nERROR: Provide an mpid\n============")
return
# Get primitive structure from the Materials Project DB
if not mapi_key:
with MPRester() as mp:
struct = mp.get_structure_by_material_id(mpid)
else:
with MPRester(mapi_key) as mp:
struct = mp.get_structure_by_material_id(mpid)
sga = SpacegroupAnalyzer(struct)
prim_struct = sga.find_primitive()
#prim_struct_sites = len(prim_struct.sites)
#conv_struct = sga.get_conventional_standard_structure()
#conv_struct_sites = len(conv_struct.sites)
#conv_prim_ratio = int(conv_struct_sites / prim_struct_sites)
# Default VASP settings
def_vasp_incar_param = {
'ISIF': 2,
'EDIFF': 1e-6,
'EDIFFG': 0.001,
}
kpoint_den = 15000
# Create bulk structure and associated VASP files
sc_scale = get_sc_scale(inp_struct=prim_struct, final_site_no=cellmax)
blk_sc = prim_struct.copy()
blk_sc.make_supercell(scaling_matrix=sc_scale)
site_no = blk_sc.num_sites
# Rescale if needed
if site_no > cellmax:
max_sc_dim = max(sc_scale)
i = sc_scale.index(max_sc_dim)
sc_scale[i] -= 1
blk_sc = prim_struct.copy()
blk_sc.make_supercell(scaling_matrix=sc_scale)
blk_str_sites = set(blk_sc.sites)
custom_kpoints = Kpoints.automatic_density(blk_sc, kppa=kpoint_den)
mpvis = MPMetalRelaxSet(blk_sc,
user_incar_settings=def_vasp_incar_param,
user_kpoints_settings=custom_kpoints)
ptcr_flag = True
try:
potcar = mpvis.potcar
except:
print ("VASP POTCAR folder not detected.\n" \
"Only INCAR, POSCAR, KPOINTS are generated.\n" \
"If you have VASP installed on this system, \n" \
"refer to pymatgen documentation for configuring the settings.")
ptcr_flag = False
fin_dir = os.path.join(mpid, 'bulk')
mpvis.write_input(fin_dir)
# Create each defect structure and associated VASP files
# First find all unique defect sites
periodic_struct = sga.get_symmetrized_structure()
unique_sites = list(set([periodic_struct.find_equivalent_sites(site)[0] \
for site in periodic_struct.sites]))
temp_struct = Structure.from_sites(sorted(unique_sites))
prim_struct2 = SpacegroupAnalyzer(temp_struct).find_primitive()
prim_struct2.lattice = prim_struct.lattice # a little hacky
for i, site in enumerate(prim_struct2.sites):
vac = Vacancy(structure=prim_struct, defect_site=site)
vac_sc = vac.generate_defect_structure(supercell=sc_scale)
# Get vacancy site information
vac_str_sites = set(vac_sc.sites)
vac_sites = blk_str_sites - vac_str_sites
vac_site = next(iter(vac_sites))
site_mult = vac.get_multiplicity()
vac_site_specie = vac_site.specie
vac_symbol = vac_site_specie.symbol
custom_kpoints = Kpoints.automatic_density(vac_sc, kppa=kpoint_den)
mpvis = MPMetalRelaxSet(vac_sc,
user_incar_settings=def_vasp_incar_param,
user_kpoints_settings=custom_kpoints)
vac_dir = 'vacancy_{}_mult-{}_sitespecie-{}'.format(
str(i + 1), site_mult, vac_symbol)
fin_dir = os.path.join(mpid, vac_dir)
mpvis.write_input(fin_dir)
# Antisites generation at the vacancy site
struct_species = blk_sc.species
for specie in set(struct_species) - set([vac_site_specie]):
specie_symbol = specie.symbol
anti_sc = vac_sc.copy()
anti_sc.append(specie, vac_site.frac_coords)
mpvis = MPMetalRelaxSet(anti_sc,
user_incar_settings=def_vasp_incar_param,
user_kpoints_settings=custom_kpoints)
anti_dir = 'antisite_{}_mult-{}_sitespecie-{}_subspecie-{}'.format(
str(i + 1), site_mult, vac_symbol, specie_symbol)
fin_dir = os.path.join(mpid, anti_dir)
mpvis.write_input(fin_dir)
