Hii Alex,
I am calculating the transport properties of beta-arsenene (2d material) using only tw0 scattering mechanisms ADP and IMP in the temperature range 300 K to 800 K. But there are certain errors are coming in 400 K and 500 K where it is writing the ADP scattering rate ‘nan’. Whereas for all other temperatures it is working fine and calculating the transport properties. Here I am attaching the amset.log file below which shows the error for 400 K (the same error is also coming for 500 K). Please help me to resolve this error.
Thanks in advance.
Regards,
Guru
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| $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$
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v0.4.11
A. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson,
A. Jain, in prep.
amset starting on 03 Oct 2021 at 00:57
Run parameters:
- scattering_type: ['IMP', 'ADP']
- doping: [ 1.00e+20 2.50e+20 5.00e+20 7.50e+20 1.00e+21 1.25e+21 1.50e+21
1.75e+21 2.00e+21 -1.00e+20 -2.50e+20 -5.00e+20 -7.50e+20 -1.00e+21
-1.25e+21 -1.50e+21 -1.75e+21 -2.00e+21]
- temperatures: [400]
- bandgap: 0.5
- soc: False
- zero_weighted_kpoints: prefer
- interpolation_factor: 10
- wavefunction_coefficients: wavefunction.h5
- use_projections: False
- free_carrier_screening: False
- high_frequency_dielectric:
[[ 6.69 0.00 0.00]
[ 0.00 6.69 0.00]
[ 0.00 0.00 1.57]]
- static_dielectric:
[[ 6.70 0.00 0.00]
[ 0.00 6.70 0.00]
[ 0.00 0.00 1.57]]
- elastic_constant:
[[ 25.1 -9.1 4.8 0.0 0.0 0.0]
[ -9.1 25.1 4.8 0.0 -0.0 0.0]
[ 4.8 4.8 1.7 0.0 0.0 0.0]
[ 0.0 0.0 0.0 17.1 0.0 0.0]
[ 0.0 -0.0 0.0 0.0 -0.0 0.0]
[ 0.0 0.0 0.0 0.0 0.0 -0.0]]
- deformation_potential: deformation.h5
- defect_charge: 1
- compensation_factor: 2
- 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: False
- file_format: json
- write_input: False
- write_mesh: True
- print_log: True
- write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
- formula: As
- # sites: 4
- space group: P3-m1
Lattice:
- a, b, c [angstrom]: 3.61, 3.61, 22.08
- a, b, y [deg]: 90, 90, 120
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
- # bands: 20
- # k-points: 19
- Fermi level: -1.513 eV
- spin polarized: False
- metallic: False
Band gap:
- indirect band gap: 1.175 eV
- direct band gap: 1.918 eV
- direct k-point: [0.00, 0.00, 0.00]
Valence band maximum:
- energy: -1.732 eV
- k-point: [0.08, 0.00, 0.00]
- band indices: 10
Conduction band minimum:
- energy: -0.557 eV
- k-point: [0.33, 0.00, 0.00]
- band indices: 11
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
- time: 0.0184 s
Interpolation parameters:
- k-point mesh: 33x33x5
- energy cutoff: 1.5 eV
Interpolating spin-up bands 6-13
- time: 0.0489 s
bandgap set to 0.500 eV, applying scissor of -0.643 eV
Generating tetrahedron mesh vertices
- time: 0.0522 s
Initializing tetrahedron band structure
- time: 0.0787 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing k-point mesh
- Found initial mesh: 12.000 x 12.000 x 1.000
- Integer mesh: 12 x 12 x 1
- Using 12 symmetry operations
Desymmetrizing wavefunction coefficients
- time: 0.0682 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
- emin: -6.97 eV
- emax: 2.19 eV
- dos weight: 2
- n points: 915
Generating tetrahedral DOS:
- time: 0.9022 s
Intrinsic DOS Fermi level: -1.1510 eV
DOS contains 10.033 electrons
Calculated Fermi levels:
conc [cm-3] temp [K] E_fermi [eV]
------------- ---------- --------------
1.00e+20 400.0 -1.3633
2.50e+20 400.0 -1.4058
5.00e+20 400.0 -1.4542
7.50e+20 400.0 -1.5052
1.00e+21 400.0 -1.5726
1.25e+21 400.0 -1.6589
1.50e+21 400.0 -1.7548
1.75e+21 400.0 -1.8546
2.00e+21 400.0 -1.9550
-1.00e+20 400.0 -0.8574
-2.50e+20 400.0 -0.7884
-5.00e+20 400.0 -0.6947
-7.50e+20 400.0 -0.6116
-1.00e+21 400.0 -0.5376
-1.25e+21 400.0 -0.4716
-1.50e+21 400.0 -0.4085
-1.75e+21 400.0 -0.3442
-2.00e+21 400.0 -0.2820
Calculated Fermi-Dirac cut-offs:
- min: -2.210 eV
- max: -0.048 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+20 400.0 2.47e-02 2.00e+20
2.50e+20 400.0 4.65e-02 5.00e+20
5.00e+20 400.0 5.42e-02 1.00e+21
7.50e+20 400.0 4.43e-02 1.50e+21
1.00e+21 400.0 3.25e-02 2.00e+21
1.25e+21 400.0 2.74e-02 2.50e+21
1.50e+21 400.0 2.58e-02 3.00e+21
1.75e+21 400.0 2.53e-02 3.50e+21
2.00e+21 400.0 2.55e-02 4.00e+21
-1.00e+20 400.0 1.76e-02 2.00e+20
-2.50e+20 400.0 2.52e-02 5.00e+20
-5.00e+20 400.0 2.88e-02 1.00e+21
-7.50e+20 400.0 3.23e-02 1.50e+21
-1.00e+21 400.0 3.65e-02 2.00e+21
-1.25e+21 400.0 4.00e-02 2.50e+21
-1.50e+21 400.0 3.99e-02 3.00e+21
-1.75e+21 400.0 3.95e-02 3.50e+21
-2.00e+21 400.0 4.30e-02 4.00e+21
Initializing deformation potential interpolator
Forking 12 processes to calculate scattering
- time: 0.2415 s
Scattering information:
- # ir k-points: 506
Calculating rates for spin-up band 1
- # k-points within Fermi-Dirac cut-offs: 5
- time: 4.2568 s
Calculating rates for spin-up band 2
- # k-points within Fermi-Dirac cut-offs: 3
- time: 1.6692 s
Calculating rates for spin-up band 3
- # k-points within Fermi-Dirac cut-offs: 35
- time: 3.0074 s
Calculating rates for spin-up band 4
- # k-points within Fermi-Dirac cut-offs: 95
- time: 1.3795 s
Calculating rates for spin-up band 5
- # k-points within Fermi-Dirac cut-offs: 1835
- time: 11.1829 s
Calculating rates for spin-up band 6
- # k-points within Fermi-Dirac cut-offs: 2913
- time: 21.5190 s
Calculating rates for spin-up band 7
- # k-points within Fermi-Dirac cut-offs: 46
- time: 0.5728 s
Calculating rates for spin-up band 8
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0021 s
Interpolating missing scattering rates
- time: 0.1311 s
Filling scattering rates [s⁻¹] outside FD cutoffs with:
conc [cm-3] temp [K] IMP ADP
------------- ---------- -------- -----
1.00e+20 400.0 2.43e+13 nan
2.50e+20 400.0 2.58e+13 nan
5.00e+20 400.0 4.10e+13 nan
7.50e+20 400.0 8.31e+13 nan
1.00e+21 400.0 1.70e+14 nan
1.25e+21 400.0 2.66e+14 nan
1.50e+21 400.0 3.47e+14 nan
1.75e+21 400.0 4.15e+14 nan
2.00e+21 400.0 4.69e+14 nan
-1.00e+20 400.0 3.80e+13 nan
-2.50e+20 400.0 5.96e+13 nan
-5.00e+20 400.0 9.96e+13 nan
-7.50e+20 400.0 1.28e+14 nan
-1.00e+21 400.0 1.45e+14 nan
-1.25e+21 400.0 1.59e+14 nan
-1.50e+21 400.0 1.92e+14 nan
-1.75e+21 400.0 2.28e+14 nan
-2.00e+21 400.0 2.31e+14 nan
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Calculating conductivity, Seebeck, and electronic thermal
conductivity
ERROR: amset exiting on 03 Oct 2021 at 00:58
Traceback (most recent call last):
File "/home/gurudayal/y/bin/amset", line 8, in <module>
sys.exit(cli())
File "/home/gurudayal/y/lib/python3.7/site-
packages/click/core.py", line 829, in __call__
return self.main(*args, **kwargs)
File "/home/gurudayal/y/lib/python3.7/site-
packages/click/core.py", line 782, in main
rv = self.invoke(ctx)
File "/home/gurudayal/y/lib/python3.7/site-
packages/click/core.py", line 1259, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/home/gurudayal/y/lib/python3.7/site-
packages/click/core.py", line 1066, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/home/gurudayal/y/lib/python3.7/site-
packages/click/core.py", line 610, in invoke
return callback(*args, **kwargs)
File "/home/gurudayal/y/lib/python3.7/site-
packages/amset/tools/run.py", line 139, in run
runner.run()
File "/home/gurudayal/y/lib/python3.7/site-
packages/amset/core/run.py", line 68, in run
multiprocess=True,
File "/home/gurudayal/y/lib/python3.7/site-
packages/memory_profiler.py", line 336, in memory_usage
returned = f(*args, **kw)
File "/home/gurudayal/y/lib/python3.7/site-
packages/amset/core/run.py", line 121, in _run_wrapper
amset_data, timing = self._do_fd_tol(amset_data, directory,
prefix, timing)
File "/home/gurudayal/y/lib/python3.7/site-
packages/amset/core/run.py", line 132, in _do_fd_tol
amset_data, transport_time = self._do_transport(amset_data)
File "/home/gurudayal/y/lib/python3.7/site-
packages/amset/core/run.py", line 282, in _do_transport
progress_bar=self.settings["print_log"],
File "/home/gurudayal/y/lib/python3.7/site-
packages/amset/core/transport.py", line 40, in
solve_boltzman_transport_equation
amset_data, progress_bar=progress_bar
File "/home/gurudayal/y/lib/python3.7/site-
packages/amset/core/transport.py", line 187, in
_calculate_transport_properties
l0, l1, l2, fermi, temp, volume
File "/home/gurudayal/y/lib/python3.7/site-
packages/BoltzTraP2/bandlib.py", line 505, in
calc_Onsager_coefficients
pL11 = np.linalg.pinv(L11[iT, imu])
File "<__array_function__ internals>", line 6, in pinv
File "/home/gurudayal/y/lib/python3.7/site-
packages/numpy/linalg/linalg.py", line 2002, in pinv
u, s, vt = svd(a, full_matrices=False, hermitian=hermitian)
File "<__array_function__ internals>", line 6, in svd
File "/home/gurudayal/y/lib/python3.7/site-
packages/numpy/linalg/linalg.py", line 1660, in svd
u, s, vh = gufunc(a, signature=signature, extobj=extobj)
File "/home/gurudayal/y/lib/python3.7/site-
packages/numpy/linalg/linalg.py", line 97, in
_raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge
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