Error during desymmetrizing wavefunction coeffiecients

Dear @alex

The following error occurred while running amset. Please let me know how to resolve this. Thank you.

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 15:59

Traceback (most recent call last):
File “/mnt/beegfs/workdir/anustup.mukherjee/anaconda3/envs/amset/
bin/amset”, line 10, in
sys.exit(cli())

Is there any more information? That doesn’t seem like a full traceback?

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.

Your dense k-point mesh is too dense! It will take 137 GB of memory to desymmetrize it (needed to calculate wave function overlaps across the Brillouin zone).

You two options are:

  1. Run AMSET on a machine with more than 137 GB of memory.
  2. Run a smaller dense mesh to generate the wave function file.

Best,
Alex

Dear @alex

Thank you for the information. I’ll try to run it again.