Dear @alex
Here is the full traceback:
Desymmetrizing k-point mesh
├── Found initial mesh: 30.000 x 30.000 x 30.000
├── Integer mesh: 30 x 30 x 30
└── Using 48 symmetry operations
Desymmetrizing wavefunction coefficients
ERROR: amset exiting on 25 Oct 2022 at 17:40
Traceback (most recent call last):
File “/mnt/beegfs/workdir/anustup.mukherjee/anaconda3/envs/amset/
bin/amset”, line 10, in
sys.exit(cli())
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/click/core.py”, line 1130, in call
return self.main(*args, **kwargs)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/click/core.py”, line 1055, in main
rv = self.invoke(ctx)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/click/core.py”, line 1657, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/click/core.py”, line 1404, in invoke
return ctx.invoke(self.callback, **ctx.params)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/click/core.py”, line 760, in invoke
return __callback(*args, **kwargs)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/tools/run.py”, line 139, in run
runner.run()
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/core/run.py”, line 65, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/memory_profiler.py”, line 377, in memory_usage
returned = f(*args, **kw)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/core/run.py”, line 114, in _run_wrapper
amset_data, interpolation_time = self._do_interpolation()
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/core/run.py”, line 223, in _do_interpolation
overlap_calculator = WavefunctionOverlapCalculator.from_file(
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/interpolation/wavefunction.py”, line 67, in
from_file
return cls.from_coefficients(coeff, gpoints, kpoints,
structure)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/interpolation/wavefunction.py”, line 82, in
from_coefficients
coefficients = desymmetrize_coefficients(
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/wavefunction/common.py”, line 97, in
desymmetrize_coefficients
rot_coeffs = np.zeros(coeff_shape, dtype=complex)
numpy.core._exceptions._ArrayMemoryError: Unable to allocate 137.
GiB for an array with shape (32, 27000, 22, 22, 22) and data type
complex128
Please let me know how to resolve this.
Thank you.