TDEP cannot generate the high-temperature phonon spectrum and fails to parse the primitive cell's OUTCAR.

[yang-yezi]

1x1x1 supercell
17.276199340800
1.00000000000000 0.00000000000000 0.00000000000000
-0.50000000000000 0.86602540378444 0.00000000000000
0.00000000000000 0.00000000000000 1.15766203002575
C P H
42 2 18

Parse 1 file(s)
... empty forces will be ignored: False
... temperature: 300.0 K
... parse file 1: 'OUTCAR'
╭──────────────────────────────────────────── Traceback (most recent call last) ─────────────────────────────────────────────╮
│ /home/vasp/qu/tdep-25.03/scripts/tdep_parse_output.py:85 in main │
│ │
│ 82 │ │ echo(f"... parse file {ii+1:3d}: '{str(file)}'") │
│ 83 │ │ │
│ 84 │ │ try: │
│ ❱ 85 │ │ │ atoms_list = read(file, ":", format=format) │
│ 86 │ │ except (ValueError, IndexError): │
│ 87 │ │ │ echo(f"*** problem in file {file}, SKIP.") │
│ 88 │ │ │ continue │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/io/formats.py:733 in read │
│ │
│ 730 │ │
│ 731 │ io = get_ioformat(format) │
│ 732 │ if isinstance(index, (slice, str)): │
│ ❱ 733 │ │ return list(_iread(filename, index, format, io, parallel=parallel, │
│ 734 │ │ │ │ │ │ **kwargs)) │
│ 735 │ else: │
│ 736 │ │ return next(_iread(filename, slice(index, None), format, io, │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/parallel.py:275 in new_generator │
│ │
│ 272 │ │ │ args and getattr(args[0], 'serial', False) or │
│ 273 │ │ │ not kwargs.pop('parallel', True)): │
│ 274 │ │ │ # Disable: │
│ ❱ 275 │ │ │ for result in generator(*args, **kwargs): │
│ 276 │ │ │ │ yield result │
│ 277 │ │ │ return │
│ 278 │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/io/formats.py:803 in _iread │
│ │
│ 800 │ │
│ 801 │ # Make sure fd is closed in case loop doesn't finish: │
│ 802 │ try: │
│ ❱ 803 │ │ for dct in io.read(fd, *args, **kwargs): │
│ 804 │ │ │ if not isinstance(dct, dict): │
│ 805 │ │ │ │ dct = {'atoms': dct} │
│ 806 │ │ │ if full_output: │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/io/formats.py:559 in wrap_read_function │
│ │
│ 556 │ if index is None: │
│ 557 │ │ yield read(filename, **kwargs) │
│ 558 │ else: │
│ ❱ 559 │ │ for atoms in read(filename, index, **kwargs): │
│ 560 │ │ │ yield atoms │
│ 561 │
│ 562 │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/utils/init.py:486 in iofunc │
│ │
│ 483 │ │ │ │ │ fd = open(str(file), self.mode) │
│ 484 │ │ │ │ else: │
│ 485 │ │ │ │ │ fd = file │
│ ❱ 486 │ │ │ │ obj = func(fd, *args, **kwargs) │
│ 487 │ │ │ │ return obj │
│ 488 │ │ │ finally: │
│ 489 │ │ │ │ if openandclose and fd is not None: │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/io/vasp.py:270 in read_vasp_out │
│ │
│ 267 │ # Code borrowed from formats.py:read │
│ 268 │ if isinstance(index, (slice, str)): │
│ 269 │ │ # Return list of atoms │
│ ❱ 270 │ │ return list(g) │
│ 271 │ else: │
│ 272 │ │ # Return single atoms object │
│ 273 │ │ return next(g) │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/io/utils.py:246 in call │
│ │
│ 243 │ │ │ index = slice(index, (index + 1) or None) │
│ 244 │ │ │
│ 245 │ │ for chunk in self._getslice(fd, index): │
│ ❱ 246 │ │ │ yield chunk.build(**kwargs) │
│ 247 │ │
│ 248 │ def _getslice(self, fd, indices): │
│ 249 │ │ try: │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/io/vasp_parsers/vasp_outcar_parsers.py:710 in build │
│ │
│ 707 │ │
│ 708 │ def build(self): │
│ 709 │ │ self.parser.header = self.header # Ensure header is syncronized │
│ ❱ 710 │ │ return self.parser.build(self.lines) │
│ 711 │
│ 712 │
│ 713 def build_header(fd: TextIO) -> _CHUNK: │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/io/vasp_parsers/vasp_outcar_parsers.py:593 in build │
│ │
│ 590 │ │ """Apply outcar chunk parsers, and build an atoms object""" │
│ 591 │ │ self.update_parser_headers() # Ensure header is in sync │
│ 592 │ │ │
│ ❱ 593 │ │ results = self.parse(lines) │
│ 594 │ │ symbols = self.header['symbols'] │
│ 595 │ │ constraint = self.header.get('constraint', None) │
│ 596 │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/io/vasp_parsers/vasp_outcar_parsers.py:527 in parse │
│ │
│ 524 │ │ │ │ # pieces of information to be written multiple times during SCF. We are │
│ 525 │ │ │ │ # interested in the final values within a given chunk. │
│ 526 │ │ │ │ if parser.has_property(cursor, lines): │
│ ❱ 527 │ │ │ │ │ prop = parser.parse(cursor, lines) │
│ 528 │ │ │ │ │ properties.update(prop) │
│ 529 │ │ return properties │
│ 530 │
│ │
│ /home/vasp/miniconda3/lib/python3.11/site-packages/ase/io/vasp_parsers/vasp_outcar_parsers.py:436 in parse │
│ │
│ 433 │ │ kpts = [] │
│ 434 │ │ for spin in range(nspins): │
│ 435 │ │ │ # The cursor should be on a "spin componenet" line now │
│ ❱ 436 │ │ │ assert 'spin component' in lines[cursor] │
│ 437 │ │ │ cursor += 2 # Skip two lines │
│ 438 │ │ │ for _ in range(nkpts): │
│ 439 │ │ │ │ line = self.get_line(cursor, lines) │
╰────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────╯
AssertionError