Dear @alex，
I noticed that the band properties and bandgaps output in the amset.log file are inconsistent with what I set in settings.yaml. Is this correct?
Looking forward to your reply!
Can you paste (not screenshot) the full log file?
Dear ALEX，
This is the output file I calculated, please help me check if there are any errors.
/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$
/$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/
| $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$
| $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$
| $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$
| $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$
| $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$
|__/ |__/|__/ |__/ \______/ |________/ |__/
v0.4.18
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 03 Nov 2022 at 03:22
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Run parameters:
- scattering_type: auto
- doping: [1.e+18 1.e+19 1.e+20]
- temperatures: [300]
- bandgap: 2.83
- 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:
[[ 9.38 0.00 0.00]
[ 0.00 9.38 0.00]
[ 0.00 0.00 3.38]]
- static_dielectric:
[[ 11.52 0.00 0.00]
[ 0.00 11.52 0.00]
[ 0.00 0.00 6.30]]
- elastic_constant:
[[ 42.0 14.0 15.0 0.0 57.0 0.0]
[ 14.0 42.0 15.0 0.0 -57.0 0.0]
[ 15.0 15.0 32.0 0.0 0.0 0.0]
[ 0.0 0.0 0.0 14.0 0.0 57.0]
[ 57.0 -57.0 0.0 0.0 15.0 0.0]
[ 0.0 0.0 0.0 57.0 0.0 15.0]]
- deformation_potential: deformation.h5
- defect_charge: 1
- compensation_factor: 2
- pop_frequency: 5.06
- energy_cutoff: 1.5
- fd_tol: 0.05
- dos_estep: 0.01
- symprec: 0.01
- nworkers: 8
- cache_wavefunction: True
- calculate_mobility: True
- separate_mobility: True
- mobility_rates_only: False
- file_format: txt
- write_input: False
- write_mesh: True
- print_log: True
- write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
- formula: CsCu3S2
- # sites: 6
- space group: P3-m1
Lattice:
- a, b, c [angstrom]: 5.42, 5.42, 6.76
- a, b, y [deg]: 90, 90, 120
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
- # bands: 52
- # k-points: 69
- Fermi level: 1.039 eV
- spin polarized: False
- metallic: False
Band gap:
- indirect band gap: 1.809 eV
- direct band gap: 1.915 eV
- direct k-point: [0.00, 0.00, 0.43]
Valence band maximum:
- energy: 1.017 eV
- k-point: [0.00, 0.00, 0.43]
- band indices: 26, 27
Conduction band minimum:
- energy: 2.826 eV
- k-point: [0.44, 0.00, 0.00]
- band indices: 28
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
- time: 0.4421 s
Interpolation parameters:
- k-point mesh: 51x51x35
- energy cutoff: 1.5 eV
Interpolating spin-up bands 23-31
- time: 0.4285 s
bandgap set to 2.830 eV, applying scissor of 1.034 eV
Generating tetrahedron mesh vertices
- time: 0.6498 s
Initializing tetrahedron band structure
- time: 1.9914 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing k-point mesh
- Found initial mesh: 9.000 x 9.000 x 7.000
- Integer mesh: 9 x 9 x 7
- Using 12 symmetry operations
Desymmetrizing wavefunction coefficients
- time: 0.4945 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
- emin: -1.07 eV
- emax: 6.17 eV
- dos weight: 2
- n points: 723
Generating tetrahedral DOS:
- time: 6.7061 s
Intrinsic DOS Fermi level: 1.9214 eV
DOS contains 9.883 electrons
Calculated Fermi levels:
conc [cm-3] temp [K] E_fermi [eV]
------------- ---------- --------------
1.00e+18 300.0 0.6133
1.00e+19 300.0 0.5526
1.00e+20 300.0 0.4823
Calculated Fermi-Dirac cut-offs:
- min: 0.214 eV
- max: 0.516 eV
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~
Examining material properties to determine possible scattering
mechanisms
Scattering mechanisms to be calculated: ADP, IMP, 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+18 300.0 1.99e-04 2.00e+18
1.00e+19 300.0 1.91e-03 2.00e+19
1.00e+20 300.0 1.39e-02 2.00e+20
Initializing POP scattering
- average N_po: 0.8021
- w_po: 31.79 2pi THz
- hbar.omega: 0.0209 eV
Forking 8 processes to calculate scattering
- time: 1.5158 s
Scattering information:
- # ir k-points: 8063
Calculating rates for spin-up band 1
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0398 s
Calculating rates for spin-up band 2
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0074 s
Calculating rates for spin-up band 3
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0073 s
Calculating rates for spin-up band 4
- # k-points within Fermi-Dirac cut-offs: 7109
- time: 223.9710 s
Calculating rates for spin-up band 5
- # k-points within Fermi-Dirac cut-offs: 23057
- time: 656.6257 s
Calculating rates for spin-up band 6
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0068 s
Calculating rates for spin-up band 7
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0067 s
Calculating rates for spin-up band 8
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0067 s
Calculating rates for spin-up band 9
- # k-points within Fermi-Dirac cut-offs: 0
- time: 0.0066 s
Interpolating missing scattering rates
- time: 0.1290 s
Filling scattering rates [s⁻¹] outside FD cutoffs with:
conc [cm-3] temp [K] ADP IMP POP
------------- ---------- -------- -------- --------
1.00e+18 300.0 4.30e+12 3.53e+12 1.18e+14
1.00e+19 300.0 4.30e+12 1.27e+13 1.17e+14
1.00e+20 300.0 4.30e+12 3.53e+13 1.17e+14
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Calculating conductivity, Seebeck, and electronic thermal
conductivity
- time: 2.0853 s
Calculating overall mobility
- time: 1.9224 s
Calculating individual scattering rate mobilities
- time: 5.8111 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ RESULTS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Average conductivity (σ), Seebeck (S) and mobility (μ) results:
conc [cm-3] temp [K] σ [S/m] S [µV/K] μ [cm2/Vs]
------------- ---------- --------- ---------- ------------
1.00e+18 300.0 2.48e+02 5.60e+02 15.5
1.00e+19 300.0 2.05e+03 3.69e+02 12.8
1.00e+20 300.0 1.75e+04 1.74e+02 10.9
Mobility breakdown by scattering mechanism, in cm2/Vs:
conc [cm-3] temp [K] ADP IMP POP
------------- ---------- -------- -------- --------
1.00e+18 300.0 2.36e+03 2.76e+02 2.03e+01
1.00e+19 300.0 2.30e+03 6.69e+01 1.99e+01
1.00e+20 300.0 1.93e+03 3.38e+01 1.75e+01
Results written to:
/public/home/liuyanhui/YJC/CsCuS/AMSET/transport/transport_51x51x35
.txt
and
/public/home/liuyanhui/YJC/CsCuS/AMSET/transport/mesh_51x51x35.h5
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ END ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Timing and memory usage:
- interpolation time: 4.5717 s
- dos time: 7.5069 s
- scattering time: 885.9223 s
- transport time: 9.8199 s
- writing time: 0.1479 s
- total time: 908.2039 s
- max memory: 3165.2 MB
amset exiting on 03 Nov 2022 at 03:37
If you look further down in the log file you can see it applied a scissor operator to the band structure.
Dear Alex，
Thank you for your reply!