pycdt generate_input
mimo fad
Hello
I am trying to create defect files using POSCAR file.
I use the following command
pycdt generate_input --structure_file POSCAR --nmax 80
I don't want to use vasp so I will use pycdt only to generate input files
but it doesn't work, i get this log file
2020-12-07 13:48:44,357 - root - INFO - MPID: None
2020-12-07 13:48:44,357 - root - INFO - structure file: POSCAR
2020-12-07 13:48:44,357 - root - INFO - Max. no of atoms in the supercell supercell: 80
2020-12-07 13:48:44,357 - root - INFO - oxi_state: None
2020-12-07 13:48:44,357 - root - INFO - oxi_range: None
2020-12-07 13:48:44,358 - root - INFO - antisites: True
2020-12-07 13:48:44,358 - root - INFO - struct_type: semiconductor
2020-12-07 13:48:44,358 - root - INFO - include_interstitials?: False
2020-12-07 13:48:44,358 - root - INFO - interstitials elements: []
2020-12-07 13:48:46,262 - root - ERROR - ERROR in running PyCDT:
PyCDT is a script that generates vasp input files, parses vasp output files, and computes the formation energy of charged defects.
This script works based on several sub-commands with their own options. To see the options for sub-commands, type: pycdt -h
Traceback (most recent call last):
File "/usr/local/lib/python3.8/dist-packages/pycdt-2.0.5-py3.8.egg/EGG-INFO/scripts/pycdt", line 545, in main
args.func(args)
File "/usr/local/lib/python3.8/dist-packages/pycdt-2.0.5-py3.8.egg/EGG-INFO/scripts/pycdt", line 155, in generate_input
make_vasp_dielectric_files(prim_struct, user_settings=settings)
File "/usr/local/lib/python3.8/dist-packages/pycdt-2.0.5-py3.8.egg/pycdt/utils/vasp.py", line 568, in make_vasp_dielectric_files
dielectric_set.write_input(path)
File "/usr/local/lib/python3.8/dist-packages/pymatgen/io/vasp/sets.py", line 736, in write_input
super().write_input(
File "/usr/local/lib/python3.8/dist-packages/pymatgen/io/vasp/sets.py", line 215, in write_input
vinput = self.get_vasp_input()
File "/usr/local/lib/python3.8/dist-packages/pymatgen/io/vasp/sets.py", line 170, in get_vasp_input
potcar=self.potcar,
File "/usr/local/lib/python3.8/dist-packages/pycdt-2.0.5-py3.8.egg/pycdt/utils/vasp.py", line 229, in potcar
return PotcarMod(symbols=self.potcar_symbols,
File "/usr/local/lib/python3.8/dist-packages/pycdt-2.0.5-py3.8.egg/pycdt/utils/vasp.py", line 83, in __init__
super(self.__class__, self).__init__(**kwargs)
File "/usr/local/lib/python3.8/dist-packages/pymatgen/io/vasp/inputs.py", line 2236, in __init__
self.set_symbols(symbols, functional, sym_potcar_map)
File "/usr/local/lib/python3.8/dist-packages/pycdt-2.0.5-py3.8.egg/pycdt/utils/vasp.py", line 107, in set_symbols
p = PotcarSingleMod.from_symbol_and_functional(el, functional)
File "/usr/local/lib/python3.8/dist-packages/pycdt-2.0.5-py3.8.egg/pycdt/utils/vasp.py", line 48, in from_symbol_and_functional
if not os.path.isdir(os.path.join(
File "/usr/lib/python3.8/posixpath.py", line 76, in join
a = os.fspath(a)
TypeError: expected str, bytes or os.PathLike object, not NoneType
