hackingmaterials/amset

TypeError when running the example

plasmon1977 opened this issue · 2 comments

Dear amset users,

How to fix the TypeError like below. Thank you!

[root@admin GaAs]# python GaAs.py
/public/software/anaconda3/lib/python3.6/site-packages/pymatgen/io/vasp/outputs.py:886: UserWarning: No POTCAR file with matching TITEL fields was found in /public/src/phys/amset/test_files/GaAs_mp-2534
" was found in {}".format(os.path.abspath(p)))
2019-06-05 19:23:24 INFO bs_is_isotropic: True
2019-06-05 19:23:24 DEBUG n-Ecut: 0.258519909 eV

2019-06-05 19:23:24 DEBUG p-Ecut: 0.17234660599999999 eV

Traceback (most recent call last):
File "GaAs.py", line 41, in
temperatures=[300, 600],
File "/public/software/anaconda3/lib/python3.6/site-packages/amset-0.1.0-py3.6.egg/amset/core.py", line 326, in from_vasprun
return Amset(band_structure, num_electrons, material_params, **kwargs)
File "/public/software/anaconda3/lib/python3.6/site-packages/amset-0.1.0-py3.6.egg/amset/core.py", line 263, in init
interpolation_type=interpolation)
File "/public/software/anaconda3/lib/python3.6/site-packages/amset-0.1.0-py3.6.egg/amset/interpolate/init.py", line 52, in get_interpolater
return BoltzTraP2Interpolater(band_structure, num_electrons)
File "/public/software/anaconda3/lib/python3.6/site-packages/amset-0.1.0-py3.6.egg/amset/interpolate/boltztrap2.py", line 40, in init
band_structure, num_electrons, **kwargs)
File "/public/software/anaconda3/lib/python3.6/site-packages/amset-0.1.0-py3.6.egg/amset/interpolate/base.py", line 47, in init
self.initialize()
File "/public/software/anaconda3/lib/python3.6/site-packages/amset-0.1.0-py3.6.egg/amset/interpolate/boltztrap2.py", line 53, in initialize
magmom=None)
TypeError: get_equivalences() got an unexpected keyword argument 'magmom'

utf commented

It looks like your BoltzTraP2 installation might be out of date. Can you try installing the latest version and re-running?

Also, just to let you know, there is a major update to AMSET coming soon, which should make the code easier and faster to run.

Thank you! I installed BoltzTraP2-19.1.1 and the above TypeError disappeared. Now I met some new error information
/public/software/anaconda3/lib/python3.6/site-packages/pymatgen/io/vasp/outputs.py:886: UserWarning: No POTCAR file with matching TITEL fields was found in /public/src/phys/amset/test_files/PbTe_mp-19717
" was found in {}".format(os.path.abspath(p)))
2019-06-06 08:55:50 INFO bs_is_isotropic: True
2019-06-06 08:55:50 DEBUG n-Ecut: 0.17234660599999999 eV

2019-06-06 08:55:50 DEBUG p-Ecut: 0.258519909 eV

Traceback (most recent call last):
File "PbTe.py", line 33, in
amset.run_profiled(coeff_file=coeff_file, kgrid_tp="coarse")
TypeError: run_profiled() got an unexpected keyword argument 'coeff_file'