Error when running Si/GaAs examples.

[plasmon1977]

Dear Developers,

I have installed the new version of amset, but I met errors when running Si and GaAs examples. I have listed the error messages here. Could you please tell me how to fix this problem? Thank you!

Hao

------------------GaAs: It ran to the end, but error messages appeared.---------------

 Timing and memory usage:
   ├── interpolation time: 98.3702 s
   ├── dos time: 14.5644 s
   ├── scattering time: 7.0594 s
   ├── transport time: 173.0009 s
   ├── writing time: 0.0019 s
   ├── total time: 293.1251 s
   └── max memory: 6108.3 MB

 amset exiting on 29 May 2020 at 07:57


   ERROR: amset exiting on 29 May 2020 at 07:57
 Traceback (most recent call last):
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/matplotlib/style/core.py", line 114, in use
     rc = rc_params_from_file(style, use_default_template=False)
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/matplotlib/__init__.py", line 984, in rc_params_from_file
     config_from_file = _rc_params_in_file(fname, fail_on_error)
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/matplotlib/__init__.py", line 914, in _rc_params_in_file
     with _open_file_or_url(fname) as fd:
   File "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/cont
 extlib.py", line 113, in __enter__
     return next(self.gen)
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/matplotlib/__init__.py", line 900, in _open_file_or_url
     with open(fname, encoding=encoding) as f:
 FileNotFoundError: [Errno 2] No such file or directory:
 '/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/amset/plot/amset_base.mplstyle'

 During handling of the above exception, another exception occurred:

 Traceback (most recent call last):
   File "GaAs.py", line 32, in <module>
     plt = plotter.get_plot()
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/sumo/plotting/__init__.py", line 60, in wrapper
     matplotlib.pyplot.style.use(list_style)
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/matplotlib/style/core.py", line 117, in use
     raise IOError(
 OSError:
 '/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/amset/plot/amset_base.mplstyle' not found in the style
 library and input is not a valid URL or path; see `style.available`
  for list of available styles




------------------------------Si: It failed at the step of calculating transport.----------------------
 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 Calculating conductivity, Seebeck, and electronic thermal
 conductivity


   ERROR: amset exiting on 29 May 2020 at 07:47
 Traceback (most recent call last):
   File "Si.py", line 28, in <module>
     amset_data = runner.run()
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/amset/core/run.py", line 68, in run
     mem_usage, (amset_data, usage_stats) = memory_usage(
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/memory_profiler.py", line 343, in memory_usage
     returned = f(*args, **kw)
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/amset/core/run.py", line 123, in _run_wrapper
     amset_data, transport_time = self._do_transport(amset_data)
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/amset/core/run.py", line 206, in _do_transport
     transport_properties = solve_boltzman_transport_equation(
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/amset/core/transport.py", line 38, in
 solve_boltzman_transport_equation
     sigma, seebeck, kappa = _calculate_transport_properties(
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/amset/core/transport.py", line 189, in
 _calculate_transport_properties
     sigma[n, t], seebeck[n, t], kappa[n, t], _ =
 calc_Onsager_coefficients(
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/BoltzTraP2/bandlib.py", line 492, in
 calc_Onsager_coefficients
     pL11 = np.linalg.pinv(L11[iT, imu])
   File "<__array_function__ internals>", line 5, in pinv
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/numpy/linalg/linalg.py", line 1961, in pinv
     u, s, vt = svd(a, full_matrices=False, hermitian=hermitian)
   File "<__array_function__ internals>", line 5, in svd
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/numpy/linalg/linalg.py", line 1626, in svd
     u, s, vh = gufunc(a, signature=signature, extobj=extobj)
   File
 "/public/home/hao/.conda/envs/my_pymatgen/lib/python3.8/site-
 packages/numpy/linalg/linalg.py", line 106, in
 _raise_linalgerror_svd_nonconvergence
     raise LinAlgError("SVD did not converge")
 numpy.linalg.LinAlgError: SVD did not converge

[utf]

Hi @plasmon1977, thanks for raising this issue.

I've just pushed some fixes to the GitHub repository. Can you try updating your installation and trying the examples again.

Thanks!

- Alex

[kcbhamu]

Dear Developer, do you have any plan to implement AMSET for Quantum Espresso?

[utf]

Hi @kcbhamu,

There are currently no plans to implement AMSET for Quantum Espresso. Theoretically this shouldn't be too hard but it would require writing a Python interface for reading the electronic wave functions. If there is sufficient interest in this, then I may look into it in the future.

Best,
Alex

[kcbhamu]

Yes, I am a QE user and I see from the forum that many people are looking for this kind of tools.