Dear developers and users,
I have some issues with calculating the scattering rate using the IMP mechanism. The complete output of AMSET is below. The transport calculation fails since the rate is nan for IMP. fine, agree with it!
Reason for nan: The calculated impurity concentration (N_i): is zero for -1E13 at 100 K and considerable value at other temperatures. So I expect nan for -1E13 at 100 in further calculation steps and some values for other temperatures.
Inverse screening length (b) and impurity concentration (N_i):
conc [cm-3] temp [K] b2 [a^-2] N_i [cm-3]
------------- ---------- ----------- ------------
-1.00e+13 100.0 4.13e-15 3.17e-107
-1.00e+13 200.0 5.89e-09 2.00e+13
-1.00e+13 300.0 3.93e-09 2.00e+13
-1.00e+13 400.0 2.94e-09 2.00e+13
-1.00e+13 500.0 2.36e-09 2.00e+13
1.00e+13 100.0 1.18e-08 2.00e+13
1.00e+13 200.0 5.89e-09 2.00e+13
1.00e+13 300.0 3.93e-09 2.00e+13
1.00e+13 400.0 2.94e-09 2.00e+13
1.00e+13 500.0 2.36e-09 2.00e+13
But I get nan for all T and doping concentration
Filling scattering rates [s⁻¹] outside FD cutoffs with:
conc [cm-3] temp [K] ADP IMP PIE POP
------------- ---------- -------- -------- -------- --------
-1.00e+13 100.0 1.33e+14 1.00e-32 9.19e+11 3.88e+14
-1.00e+13 200.0 2.65e+14 nan 1.84e+12 7.45e+14
-1.00e+13 300.0 3.98e+14 nan 2.76e+12 1.11e+15
-1.00e+13 400.0 5.30e+14 nan 3.68e+12 1.48e+15
-1.00e+13 500.0 6.63e+14 nan 4.59e+12 1.85e+15
1.00e+13 100.0 1.33e+14 nan 9.19e+11 3.88e+14
1.00e+13 200.0 2.65e+14 nan 1.84e+12 7.45e+14
1.00e+13 300.0 3.98e+14 nan 2.76e+12 1.11e+15
1.00e+13 400.0 5.30e+14 nan 3.68e+12 1.48e+15
1.00e+13 500.0 6.63e+14 nan 4.59e+12 1.85e+15
Here are a few questions about AMSET operations:
- Why the
N_i [cm-3](see above table) is always 2 times ofconc [cm-3]? - How
N_i [cm-3]is calculated from inputconc [cm-3]? - Why does
IMPturn tonan?
The complete output:
/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$
/$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/
| $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$
| $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$
| $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$
| $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$
| $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$
|__/ |__/|__/ |__/ \______/ |________/ |__/
v0.4.22
Ganose, A. M., Park, J., Faghaninia, A., Woods-Robinson,
R., Persson, K. A., Jain, A. Efficient calculation of
carrier scattering rates from first principles.
Nat. Commun. 12, 2222 (2021)
amset starting on 19 Feb 2025 at 07:45
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Run parameters:
- scattering_type: auto
- doping: [-1.e+13 1.e+13]
- temperatures: [100. 200. 300. 400. 500.]
- scissor: 0.0
- bandgap: 2.75
- soc: False
- zero_weighted_kpoints: prefer
- interpolation_factor: 50
- wavefunction_coefficients: wavefunction.h5
- use_projections: False
- unity_overlap: False
- free_carrier_screening: False
- high_frequency_dielectric:
[[ 2.32 0.00 0.00]
[ 0.00 2.32 0.00]
[ 0.00 0.00 1.27]]
- static_dielectric:
[[ 6.85 0.00 0.00]
[ 0.00 6.85 0.00]
[ 0.00 0.00 1.29]]
- elastic_constant:
[[ 6.2 2.2 -0.1 0.0 0.0 0.0]
[ 2.2 6.2 -0.1 0.0 -0.0 0.0]
[ 0.1 0.1 0.2 0.0 0.0 0.0]
[ 0.0 0.0 0.0 2.0 0.0 0.0]
[ 0.0 0.0 0.0 0.0 -0.1 0.0]
[ 0.0 0.0 0.0 0.0 0.0 -0.1]]
- deformation_potential: deformation.h5
- piezoelectric_constant:
[[ 0.0000 0.0000 0.0000 0.0141 0.0000 0.0009]
[ 0.0141 -0.0141 0.0000 0.0000 0.0009 0.0000]
[-0.0056 -0.0056 -0.0027 0.0000 0.0000 0.0000]]
- defect_charge: 1
- compensation_factor: 2
- pop_frequency: 2.06
- 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: PbIBr
- # sites: 3
- space group: P3m1
Lattice:
- a, b, c [angstrom]: 4.49, 4.49, 24.49
- a, b, y [deg]: 90, 90, 120
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
- # bands: 20
- # k-points: 16
- Fermi level: -4.227 eV
- spin polarized: False
- metallic: False
Band gap:
- indirect band gap: 2.771 eV
- direct band gap: 3.061 eV
- direct k-point: [0.00, 0.00, 0.00]
Valence band maximum:
- energy: -4.452 eV
- k-point: [0.18, 0.09, -0.00]
- band indices: 14
Conduction band minimum:
- energy: -1.681 eV
- k-point: [0.00, 0.00, 0.00]
- band indices: 15
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
- time: 0.0311 s
Interpolation parameters:
- k-point mesh: 51x51x9
- energy cutoff: 1.5 eV
Interpolating spin-up bands 9-17
- time: 0.2811 s
bandgap set to 2.750 eV, applying scissor of -0.001 eV
Generating tetrahedron mesh vertices
- time: 0.1163 s
Initializing tetrahedron band structure
- time: 0.6736 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing k-point mesh
- Found initial mesh: 11.000 x 11.000 x 1.000
- Integer mesh: 11 x 11 x 1
- Using 12 symmetry operations
Desymmetrizing wavefunction coefficients
- time: 0.1465 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
- emin: -7.19 eV
- emax: 0.37 eV
- dos weight: 2
- n points: 756
Generating tetrahedral DOS:
- time: 3.3582 s
Intrinsic DOS Fermi level: -3.0562 eV
DOS contains 11.983 electrons
Calculated Fermi levels:
conc [cm-3] temp [K] E_fermi [eV]
------------- ---------- --------------
-1.00e+13 100.0 -4.1643
-1.00e+13 200.0 -1.9114
-1.00e+13 300.0 -2.0404
-1.00e+13 400.0 -2.1727
-1.00e+13 500.0 -2.3075
1.00e+13 100.0 -4.2923
1.00e+13 200.0 -4.1371
1.00e+13 300.0 -3.9775
1.00e+13 400.0 -3.8153
1.00e+13 500.0 -3.6513
Calculated Fermi-Dirac cut-offs:
- min: -4.658 eV
- max: -1.415 eV
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~
Examining material properties to determine possible scattering
mechanisms
Scattering mechanisms to be calculated: ADP, IMP, PIE, POP
Initializing deformation potential interpolator
Inverse screening length (b) and impurity concentration (N_i):
conc [cm-3] temp [K] b2 [a^-2] N_i [cm-3]
------------- ---------- ----------- ------------
-1.00e+13 100.0 4.13e-15 3.17e-107
-1.00e+13 200.0 5.89e-09 2.00e+13
-1.00e+13 300.0 3.93e-09 2.00e+13
-1.00e+13 400.0 2.94e-09 2.00e+13
-1.00e+13 500.0 2.36e-09 2.00e+13
1.00e+13 100.0 1.18e-08 2.00e+13
1.00e+13 200.0 5.89e-09 2.00e+13
1.00e+13 300.0 3.93e-09 2.00e+13
1.00e+13 400.0 2.94e-09 2.00e+13
1.00e+13 500.0 2.36e-09 2.00e+13
Initializing POP scattering
- average N_po: 2.5718
- w_po: 12.94 2pi THz
- hbar.omega: 0.0085 eV
Forking 80 processes to calculate scattering
- time: 1.5018 s
Scattering information:
- # ir k-points: 11705
Calculating rates for spin-up band 1
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0271 s
Calculating rates for spin-up band 2
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0145 s
Calculating rates for spin-up band 3
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0134 s
Calculating rates for spin-up band 4
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0127 s
Calculating rates for spin-up band 5
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0135 s
Calculating rates for spin-up band 6
- # k-points within Fermi-Dirac cut-offs: 18972
- time: 221.7924 s
Calculating rates for spin-up band 7
- # k-points within Fermi-Dirac cut-offs: 1089
- time: 5.8023 s
Calculating rates for spin-up band 8
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0080 s
Calculating rates for spin-up band 9
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0076 s
Interpolating missing scattering rates
- time: 0.1609 s
Filling scattering rates [s⁻¹] outside FD cutoffs with:
conc [cm-3] temp [K] ADP IMP PIE POP
------------- ---------- -------- -------- -------- --------
-1.00e+13 100.0 1.33e+14 1.00e-32 9.19e+11 3.88e+14
-1.00e+13 200.0 2.65e+14 nan 1.84e+12 7.45e+14
-1.00e+13 300.0 3.98e+14 nan 2.76e+12 1.11e+15
-1.00e+13 400.0 5.30e+14 nan 3.68e+12 1.48e+15
-1.00e+13 500.0 6.63e+14 nan 4.59e+12 1.85e+15
1.00e+13 100.0 1.33e+14 nan 9.19e+11 3.88e+14
1.00e+13 200.0 2.65e+14 nan 1.84e+12 7.45e+14
1.00e+13 300.0 3.98e+14 nan 2.76e+12 1.11e+15
1.00e+13 400.0 5.30e+14 nan 3.68e+12 1.48e+15
1.00e+13 500.0 6.63e+14 nan 4.59e+12 1.85e+15
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Calculating conductivity, Seebeck, and electronic thermal
conductivity
ERROR: amset exiting on 19 Feb 2025 at 07:49
Traceback (most recent call last):
File "/home/mv27lepe/.local/bin/amset", line 10, in <module>
sys.exit(cli())
^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/click/core.py", line 1161, in __call__
return self.main(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/click/core.py", line 1082, in main
rv = self.invoke(ctx)
^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/click/core.py", line 1697, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/click/core.py", line 1443, in invoke
return ctx.invoke(self.callback, **ctx.params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/click/core.py", line 788, in invoke
return __callback(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/tools/run.py", line 139, in run
runner.run()
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/core/run.py", line 65, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/memory_profiler.py", line 379, in memory_usage
returned = f(*args, **kw)
^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/core/run.py", line 124, in _run_wrapper
amset_data, timing = self._do_fd_tol(amset_data, directory,
prefix, timing)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/core/run.py", line 135, in _do_fd_tol
amset_data, transport_time = self._do_transport(amset_data)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/core/run.py", line 282, in _do_transport
transport_properties = solve_boltzman_transport_equation(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/core/transport.py", line 39, in
solve_boltzman_transport_equation
sigma, seebeck, kappa = _calculate_transport_properties(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/core/transport.py", line 186, in
_calculate_transport_properties
sigma[n, t], seebeck[n, t], kappa[n, t], _ =
calc_Onsager_coefficients(
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/BoltzTraP2/bandlib.py", line 539, in
calc_Onsager_coefficients
pL11 = np.linalg.pinv(L11[iT, imu])
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cluster/stages/2024.0/spack-0.22/opt/spack/linux-rocky8-
cascadelake/gcc-11.4.0/python-3.11.7-
qfpdtq2pisspwunkuc4fqloxqo2ltw6j/lib/python3.11/site-
packages/numpy/linalg/linalg.py", line 2022, in pinv
u, s, vt = svd(a, full_matrices=False, hermitian=hermitian)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cluster/stages/2024.0/spack-0.22/opt/spack/linux-rocky8-
cascadelake/gcc-11.4.0/python-3.11.7-
qfpdtq2pisspwunkuc4fqloxqo2ltw6j/lib/python3.11/site-
packages/numpy/linalg/linalg.py", line 1681, in svd
u, s, vh = gufunc(a, signature=signature, extobj=extobj)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cluster/stages/2024.0/spack-0.22/opt/spack/linux-rocky8-
cascadelake/gcc-11.4.0/python-3.11.7-
qfpdtq2pisspwunkuc4fqloxqo2ltw6j/lib/python3.11/site-
packages/numpy/linalg/linalg.py", line 121, in
_raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge
any comment and suggestion is highly appreciated
Thank you
Best regards,
Muthu