Error in ADP calculation using AMSET

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

###########################################################################

     /$$$$$$  /$$      /$$  /$$$$$$  /$$$$$$$$ /$$$$$$$$
    /$$__  $$| $$$    /$$$ /$$__  $$| $$_____/|__  $$__/
   | $$  \ $$| $$$$  /$$$$| $$  \__/| $$         | $$
   | $$$$$$$$| $$ $$/$$ $$|  $$$$$$ | $$$$$      | $$
   | $$__  $$| $$  $$$| $$ \____  $$| $$__/      | $$
   | $$  | $$| $$\  $ | $$ /$$  \ $$| $$         | $$
   | $$  | $$| $$ \/  | $$|  $$$$$$/| $$$$$$$$   | $$
   |__/  |__/|__/     |__/ \______/ |________/   |__/

                                                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
#######################################################################

Dear Alex,
Please help me to resolve the above error.

Thanks and Regards,
Guru