def get_point_defect(poscar, doped_in, doped_out, num, symprec):
"""
argument:
poscar, the path of your initial POSCAR
doped_in, the element you want to put into the system
doped_out, the element you want to remove out of the system
Optional parameter:
num: the number of element you want to put, the default is 1
sympre: system precision
Example:
pyvasp get_point_defect -i Fe,Ti -o Si -n 2,3 POSCAR
"""
DM = DefectMaker(no_defect=poscar)
doped_out, doped_in, num = doped_out.split(','), doped_in.split(
','), num.split(',')
try:
num = [int(i) for i in num]
except:
if num[0].lower() == "all":
num = None
else:
raise ValueError(num + " is not supported here")
DM.get_point_defect(doped_in=doped_in,
doped_out=doped_out,
symprec=symprec,
num=num)
def get_tetrahedral_poscar(poscar,doped_in,isunique,min_d):
"""
argument:
poscar, the path of your initial POSCAR
doped_in, the element you want to put into the system
Example:
pyvasp get_tetrahedral_poscar -i H POSCAR
"""
DM = DefectMaker(no_defect=poscar)
DM.get_tetrahedral_defect(isunique=isunique,doped_in=doped_in,min_d=min_d)
def get_magnetic_config(poscar, magnetic_atom, magmon, magmon_identity,
symprec):
"""
argument:
poscar, the path of your initial POSCAR
Optional parameter:
magnetic_atom, specify a magnetic atom
magmon, magmon
magmon_identity, the equivalent atoms will have equivalent spins. (True or False)
sympre: system precision
Example:
pyvasp get_magnetic_config POSCAR -ma Fe -m 3 -mi True
"""
DM = DefectMaker(no_defect=poscar)
DM.get_magnetic_config([magnetic_atom], magmon, magmon_identity, symprec)
def get_point_defect(poscar,doped_in,doped_out,num,symprec):
"""
argument:
poscar, the path of your initial POSCAR
doped_in, the element you want to put into the system
doped_out, the element you want to remove out of the system
Optional parameter:
num: the number of element you want to put, the default is 1
sympre: system precision
Example:
pyvasp get_point_defect -i Fe,Ti -o Si -n 2,3 POSCAR
"""
DM = DefectMaker(no_defect=poscar)
doped_in,num = doped_in.split(','),num.split(',')
DM.get_point_defect(doped_in=doped_in,doped_out=doped_out,symprec=symprec,num=[int(i) for i in num])
def get_purity_poscar(poscar, purity_in, purity_out, num, symprec):
"""
argument:
poscar, the path of your initial POSCAR
purity_in, the element you want to put into the system
purity_out, the element you want to drop out of the system
Optional parameter:
num: the number of element you want to put, the default is 1
sympre: system precision
Example:
pyvasp get_purity_poscar -i Vacc -o Si POSCAR
"""
DM = DefectMaker(no_defect=poscar)
DM.get_purity_defect(purity_out=purity_out,
purity_in=purity_in,
symprec=symprec,
num=num)