Just wanted to add - with the upgrade for the most part the error disappears.
in the latest version the error appears when using “cache_wavefunction: False” (see the pasted log below)… reverting back to cache_wavefunction: True; and increasing the fd_tol eliminated the error.
I have should mentioned this is somewhat big system (40 atoms).
/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$
/$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/
| $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$
| $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$
| $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$
| $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$
| $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$
|__/ |__/|__/ |__/ \______/ |________/ |__/
v0.4.3
A. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson,
A. Jain, in prep.
amset starting on 14 Dec 2020 at 18:57
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Run parameters:
- scattering_type: ['IMP', 'ADP']
- doping: [-1.e+12 1.e+12]
- temperatures: [ 50 100 200 300 400 500]
- soc: False
- zero_weighted_kpoints: keep
- interpolation_factor: 50
- wavefunction_coefficients: wavefunction.h5
- use_projections: False
- free_carrier_screening: False
- high_frequency_dielectric:
[[ 1.69 0.00 0.00]
[ 0.00 2.25 0.00]
[ 0.00 0.00 1.12]]
- static_dielectric:
[[ 1.69 0.00 0.00]
[ 0.00 2.25 0.00]
[ 0.00 0.00 1.12]]
- elastic_constant:
[[ 490.4 0.0 0.0 0.0 0.0 0.0]
[ 0.0 490.4 0.0 0.0 0.0 0.0]
[ 0.0 0.0 490.4 0.0 0.0 0.0]
[ 0.0 0.0 0.0 245.2 0.0 0.0]
[ 0.0 0.0 0.0 0.0 245.2 0.0]
[ 0.0 0.0 0.0 0.0 0.0 245.2]]
- deformation_potential: deformation.h5
- acceptor_charge: 1
- donor_charge: 1
- energy_cutoff: 1.0
- fd_tol: 0.08
- dos_estep: 0.01
- symprec: 0.01
- nworkers: -1
- cache_wavefunction: False
- calculate_mobility: True
- separate_mobility: True
- mobility_rates_only: False
- file_format: yaml
- write_input: True
- write_mesh: True
- print_log: True
- write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
- formula: P18H
- # sites: 40
- space group: Pma2
Lattice:
- a, b, c [angstrom]: 68.20, 3.30, 30.00
- a, b, y [deg]: 90, 90, 90
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
- # bands: 120
- # k-points: 51
- Fermi level: -3.771 eV
- spin polarized: False
- metallic: False
Band gap:
- indirect band gap: 1.079 eV
- direct band gap: 1.082 eV
- direct k-point: [0.00, 0.00, 0.00]
Valence band maximum:
- energy: -3.908 eV
- k-point: [0.00, 0.05, 0.00]
- band indices: 96
Conduction band minimum:
- energy: -2.828 eV
- k-point: [0.00, 0.00, 0.00]
- band indices: 97
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
- time: 0.2461 s
Interpolation parameters:
- k-point mesh: 9x195x21
- energy cutoff: 1.0 eV
Interpolating spin-up bands 87-108
- time: 0.2518 s
Generating tetrahedron mesh vertices
- time: 0.2693 s
Initializing tetrahedron band structure
- time: 3.5484 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
- emin: -5.32 eV
- emax: -1.01 eV
- dos weight: 2
- n points: 431
Generating tetrahedral DOS:
- time: 11.8476 s
Intrinsic DOS Fermi level: -3.3679 eV
DOS contains 18.483 electrons
Calculated Fermi levels:
conc [cm-3] temp [K] E_fermi [eV]
------------- ---------- --------------
-1.00e+12 50.0 -2.9028
-1.00e+12 100.0 -2.9785
-1.00e+12 200.0 -3.1313
-1.00e+12 300.0 -3.2854
-1.00e+12 400.0 -3.3704
-1.00e+12 500.0 -3.3732
1.00e+12 50.0 -3.8372
1.00e+12 100.0 -3.7628
1.00e+12 200.0 -3.6118
1.00e+12 300.0 -3.4590
1.00e+12 400.0 -3.3752
1.00e+12 500.0 -3.3735
Calculated Fermi-Dirac cut-offs:
- min: -4.101 eV
- max: -2.577 eV
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~
Scattering mechanisms to be calculated: IMP, ADP
Inverse screening length (b) and impurity concentration (N_i):
conc [cm-3] temp [K] b2 [a^-2] N_i [cm-3]
------------- ---------- ----------- ------------
-1.00e+12 50.0 6.97e-09 1.00e+12
-1.00e+12 100.0 3.49e-09 1.00e+12
-1.00e+12 200.0 1.74e-09 1.00e+12
-1.00e+12 300.0 1.16e-09 1.00e+12
-1.00e+12 400.0 1.25e-08 1.44e+13
-1.00e+12 500.0 2.50e-07 3.59e+14
1.00e+12 50.0 6.97e-09 1.00e+12
1.00e+12 100.0 3.49e-09 1.00e+12
1.00e+12 200.0 1.74e-09 1.00e+12
1.00e+12 300.0 1.16e-09 1.00e+12
1.00e+12 400.0 1.25e-08 1.44e+13
1.00e+12 500.0 2.50e-07 3.59e+14
Initializing deformation potential interpolator
Forking 28 processes to calculate scattering
- time: 6.2712 s
Scattering information:
- # ir k-points: 5390
Calculating rates for spin-up band 1
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0091 s
Calculating rates for spin-up band 2
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0070 s
Calculating rates for spin-up band 3
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0069 s
Calculating rates for spin-up band 4
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0069 s
Calculating rates for spin-up band 5
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0069 s
Calculating rates for spin-up band 6
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0070 s
Calculating rates for spin-up band 7
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0069 s
Calculating rates for spin-up band 8
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0069 s
Calculating rates for spin-up band 9
- # k-points within Fermi-Dirac cut-offs: 4536
Scattering process ended with error:
Traceback (most recent call last):
File "/amset/lib/python3.8/site-
packages/amset/scattering/calculate.py", line 556, in
scattering_worker
rate = calculate_rate(
File "/amset/lib/python3.8/site-
packages/amset/scattering/calculate.py", line 679, in
calculate_rate
overlap = overlap_calculator.get_overlap(spin, b_idx, k,
band_mask, k_primes)
File "/amset/lib/python3.8/site-
packages/amset/interpolation/wavefunction.py", line 112, in
get_overlap
overlap = _get_overlap_ncl(grid, data, v, self.data_shape[0])
File "/amset/lib/python3.8/site-
packages/numba/np/arrayobj.py", line 1613, in
normalize_reshape_value
raise ValueError("total size of new array must be unchanged")
ValueError: total size of new array must be unchanged
exiting
ERROR: amset exiting on 13 Dec 2020 at 22:05
Traceback (most recent call last):
File "mob50.py", line 46, in <module>
amset_data = runner.run()
File "/amset/lib/python3.8/site-
packages/amset/core/run.py", line 62, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
File "/amset/lib/python3.8/site-
packages/memory_profiler.py", line 336, in memory_usage
returned = f(*args, **kw)
File "/amset/lib/python3.8/site-
packages/amset/core/run.py", line 117, in _run_wrapper
amset_data, scattering_time = self._do_scattering(amset_data)
File "/amset/lib/python3.8/site-
packages/amset/core/run.py", line 271, in _do_scattering
scatter.calculate_scattering_rates(), scatter.scatterer_labels
File "/amset/lib/python3.8/site-
packages/amset/scattering/calculate.py", line 359, in
calculate_scattering_rates
) = self.calculate_band_rates(spin, b_idx)
File "/amset/lib/python3.8/site-
packages/amset/scattering/calculate.py", line 429, in
calculate_band_rates
ir_idx, elastic_rates[..., ir_idx] =
self._get_rate_from_queue()
File "/amset/lib/python3.8/site-
packages/amset/scattering/calculate.py", line 497, in
_get_rate_from_queue
raise result[0]
ValueError: total size of new array must be unchanged