Dear Alex and kind users,
When I use amset to calculate mobility, after typing: “bash main.py”, I got the amset.log like this:
/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$
/$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/
| $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$
| $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$
| $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$
| $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$
| $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$
|__/ |__/|__/ |__/ \______/ |________/ |__/
v0.4.15
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 09 Apr 2022 at 20:06
Run parameters:
- scattering_type: auto
- doping: [-1.e+14 -1.e+15 -1.e+16 -1.e+17 -1.e+18]
- temperatures: [300]
- bandgap: 4.9
- soc: False
- zero_weighted_kpoints: prefer
- interpolation_factor: 80
- wavefunction_coefficients: wavefunction.h5
- use_projections: False
- free_carrier_screening: False
- high_frequency_dielectric:
[[ 3.93 0.00 -0.00]
[ 0.00 4.04 0.00]
[ -0.00 0.00 4.03]]
- static_dielectric:
[[ 10.88 0.00 -1.34]
[ 0.00 10.23 0.00]
[ -1.34 0.00 14.28]]
- elastic_constant:
[[ 241.9 128.2 142.2 0.0 -16.7 0.0]
[ 128.2 344.1 89.8 0.0 11.5 0.0]
[ 142.2 89.8 340.2 0.0 8.4 0.0]
[ 0.0 0.0 0.0 53.6 0.0 20.1]
[ -16.7 11.5 8.4 0.0 64.2 0.0]
[ 0.0 0.0 0.0 20.1 0.0 92.3]]
- deformation_potential: deformation.h5
- defect_charge: 1
- compensation_factor: 2
- pop_frequency: 12.56
- 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: Ga3O2
- # sites: 20
- space group: C2/m
Lattice:
- a, b, c [angstrom]: 12.23, 3.04, 5.80
- a, b, y [deg]: 90, 104, 90
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
- # bands: 144
- # k-points: 36
- Fermi level: 9.855 eV
- spin polarized: False
- metallic: True
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
- time: 0.7441 s
ERROR: amset exiting on 09 Apr 2022 at 20:06
Traceback (most recent call last):
File "main.py", line 51, in <module>
amset_data = runner.run()
File "/home/chen/mph/InstallPackage/Application/Anaconda/envs/py3
7/lib/python3.7/site-packages/amset/core/run.py", line 68, in run
multiprocess=True,
File "/home/chen/mph/InstallPackage/Application/Anaconda/envs/py3
7/lib/python3.7/site-packages/memory_profiler.py", line 336, in
memory_usage
returned = f(*args, **kw)
File "/home/chen/mph/InstallPackage/Application/Anaconda/envs/py3
7/lib/python3.7/site-packages/amset/core/run.py", line 111, in
_run_wrapper
amset_data, interpolation_time = self._do_interpolation()
File "/home/chen/mph/InstallPackage/Application/Anaconda/envs/py3
7/lib/python3.7/site-packages/amset/core/run.py", line 207, in
_do_interpolation
nworkers=self.settings["nworkers"],
File "/home/chen/mph/InstallPackage/Application/Anaconda/envs/py3
7/lib/python3.7/site-
packages/amset/interpolation/bandstructure.py", line 178, in
get_amset_data
"bandgap" if bandgap else "scissor"
ValueError: bandgap option set but system is metallic
But Ga2O3 is semiconductors not Metal，How can I solve this problem？