Loading settings from: settings.yaml
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╚═╝ ╚═╝╚═╝ ╚═╝╚══════╝╚══════╝ ╚═╝
v0.4.11
A. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson,
A. Jain, in prep.
amset starting on 02 Jun 2021 at 14:13
Run parameters:
├── scattering_type: auto
├── doping: [2.5e+22]
├── temperatures: [300]
├── bandgap: 1.5211
├── soc: False
├── zero_weighted_kpoints: prefer
├── interpolation_factor: 50
├── wavefunction_coefficients: wavefunction.h5
├── use_projections: False
├── free_carrier_screening: False
├── high_frequency_dielectric:
│ [[ 10.32 0.00 0.00]
│ [ 0.00 10.32 0.00]
│ [ 0.00 0.00 10.32]]
├── static_dielectric:
│ [[ 12.18 0.00 0.00]
│ [ 0.00 12.18 0.00]
│ [ 0.00 0.00 12.18]]
├── elastic_constant:
│ [[ 139.7 0.0 0.0 0.0 0.0 0.0]
│ [ 0.0 139.7 0.0 0.0 0.0 0.0]
│ [ 0.0 0.0 139.7 0.0 0.0 0.0]
│ [ 0.0 0.0 0.0 69.8 0.0 0.0]
│ [ 0.0 0.0 0.0 0.0 69.8 0.0]
│ [ 0.0 0.0 0.0 0.0 0.0 69.8]]
├── deformation_potential: (1.2, 8.6)
├── defect_charge: 1
├── compensation_factor: 2
├── pop_frequency: 8.16
├── energy_cutoff: 1.5
├── fd_tol: 0.05
├── dos_estep: 0.01
├── symprec: 0.01
├── nworkers: 1
├── cache_wavefunction: True
├── calculate_mobility: True
├── separate_mobility: True
├── mobility_rates_only: True
├── file_format: json
├── write_input: False
├── write_mesh: True
├── print_log: True
└── write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
unicodeify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which provides to_latex_string, to_unicode_string, etc. They will be removed in v2022.
latexify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which provides to_latex_string, to_unicode_string, etc. They will be removed in v2022.
unicodeify is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which provides to_latex_string, to_unicode_string, etc. They will be removed in v2022.
├── formula: WSeS
├── # sites: 6
└── space group: P3m1
Lattice:
├── a, b, c [Å]: 3.25, 3.25, 40.00
└── α, β, γ [°]: 90, 90, 120
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
├── # bands: 32
├── # k-points: 120
├── Fermi level: -1.032 eV
├── spin polarized: False
└── metallic: False
Band gap:
├── indirect band gap: 0.916 eV
├── direct band gap: 1.103 eV
└── direct k-point: [0.34, 0.31, 0.00]
Valence band maximum:
├── energy: -1.314 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 26
Conduction band minimum:
├── energy: -0.398 eV
├── k-point: [0.34, 0.31, 0.00]
└── band indices: 27
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
└── time: 0.5012 s
Interpolation parameters:
├── k-point mesh: 131x131x9
└── energy cutoff: 1.5 eV
Interpolating spin-up bands 23-30
└── time: 1.0077 s
bandgap set to 1.521 eV, applying scissor of 0.620 eV
Generating tetrahedron mesh vertices
└── time: 0.7050 s
Initializing tetrahedron band structure
└── time: 1.8621 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing k-point mesh
├── Found initial mesh: 35.000 x 35.000 x 1.000
├── Integer mesh: 35 x 35 x 1
└── Using 12 symmetry operations
Desymmetrizing wavefunction coefficients
├── progress: 100%|████████████████████████████████| 00:01<00:00
└── time: 2.0656 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
├── emin: -4.59 eV
├── emax: 1.99 eV
├── dos weight: 2
└── n points: 658
Generating tetrahedral DOS:
├── DOS: 100%|████████████████████████████████| 00:07<00:00
└── time: 7.9694 s
Intrinsic DOS Fermi level: -0.8634 eV
DOS contains 7.973 electrons
Calculated Fermi levels:
conc [cm⁻³] temp [K] E_fermi [eV]
------------- ---------- --------------
2.50e+22 300.0 -152.0378
ERROR: amset exiting on 02 Jun 2021 at 14:13
Traceback (most recent call last):
File "/home/legion/anaconda3/bin/amset", line 8, in <module>
sys.exit(cli())
File "/home/legion/anaconda3/lib/python3.8/site-
packages/click/core.py", line 829, in __call__
return self.main(*args, **kwargs)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/click/core.py", line 782, in main
rv = self.invoke(ctx)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/click/core.py", line 1259, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/home/legion/anaconda3/lib/python3.8/site-
packages/click/core.py", line 1066, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/click/core.py", line 610, in invoke
return callback(*args, **kwargs)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/tools/run.py", line 139, in run
runner.run()
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/core/run.py", line 62, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
File "/home/legion/anaconda3/lib/python3.8/site-
packages/memory_profiler.py", line 336, in memory_usage
returned = f(*args, **kw)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/core/run.py", line 114, in _run_wrapper
amset_data, dos_time = self._do_dos(amset_data)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/core/run.py", line 247, in _do_dos
amset_data.calculate_fd_cutoffs(
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/core/data.py", line 289, in calculate_fd_cutoffs
cmin, cmax = get_min_max_cutoff(weight_cumsum)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/core/data.py", line 272, in get_min_max_cutoff
min_idx = np.where(cumsum < fd_tolerance / 2)[0].max()
File "/home/legion/anaconda3/lib/python3.8/site-
packages/numpy/core/_methods.py", line 39, in _amax
return umr_maximum(a, axis, None, out, keepdims, initial,
where)
ValueError: zero-size array to reduction operation maximum which
has no identity
Dear Sir, I met this error, may I know how to fix this error?