Hi Alex,
I am running a sample simulation to get the electronic thermal conductivity and the Electric Conductivity of copper. I have done the simulations with the following order and settings:
SCF:
System = Cu
PREC = Accurate
ISTART = 0
ICHARG = 2
ENCUT = 385
ISMEAR = 0
SIGMA = 0.1
ISIF = 3
IBRION = -1
NSW = 0
EDIFF = 1e-7
EDIFFG = -0.01
ISYM = 1
LWAVE = .True
LCHARGE = .True
Deformed calculations for the Deformation potentials
System = Cu
PREC = Accurate
ISTART = 0
ICHARG = 2
ENCUT = 385
ISMEAR = 0
SIGMA = 0.1
ISIF = 3
IBRION = -1
NSW = 0
EDIFF = 1e-7
EDIFFG = -0.01
ISYM = 1
LWAVE = .True
LCHARGE = .True
Elastic Constants
System = Cu
PREC = Accurate
ADDGRID = True
ISTART = 0
ICHARG = 2
ENCUT = 385
ISMEAR = 0
SIGMA = 0.1
ISIF = 3
IBRION = 6
NSW = 1
EDIFF = 1e-7
EDIFFG = -0.01
ISYM = 1
LWAVE = .True
LCHARGE = .True
but my output is providing wrong numbers for sigma and k_e; I would appreciate your comment on the problem
Loading settings from: settings.yaml
█████╗ ███╗ ███╗███████╗███████╗████████╗
██╔══██╗████╗ ████║██╔════╝██╔════╝╚══██╔══╝
███████║██╔████╔██║███████╗█████╗ ██║
██╔══██║██║╚██╔╝██║╚════██║██╔══╝ ██║
██║ ██║██║ ╚═╝ ██║███████║███████╗ ██║
╚═╝ ╚═╝╚═╝ ╚═╝╚══════╝╚══════╝ ╚═╝
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 14 Feb 2022 at 01:14
Run parameters:
├── scattering_type: ['ADP']
├── doping: [-8.7e+22]
├── temperatures: [300]
├── soc: False
├── zero_weighted_kpoints: prefer
├── interpolation_factor: 20
├── wavefunction_coefficients: wavefunction.h5
├── use_projections: False
├── free_carrier_screening: False
├── high_frequency_dielectric:
│ [[ 8.32 0.00 0.00]
│ [ 0.00 8.32 0.00]
│ [ 0.00 0.00 8.32]]
├── static_dielectric:
│ [[ 8.32 0.00 0.00]
│ [ 0.00 8.32 0.00]
│ [ 0.00 0.00 8.32]]
├── elastic_constant:
│ [[ 164.8 122.0 122.0 0.0 0.0 0.0]
│ [ 122.0 164.8 122.0 0.0 0.0 0.0]
│ [ 122.0 122.0 164.8 0.0 0.0 0.0]
│ [ 0.0 0.0 0.0 74.9 0.0 0.0]
│ [ 0.0 0.0 0.0 0.0 74.9 0.0]
│ [ 0.0 0.0 0.0 0.0 0.0 74.9]]
├── 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: False
├── print_log: True
└── write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
├── formula: Cu
├── # sites: 1
└── space group: Fm3̅m
Lattice:
├── a, b, c [Å]: 2.57, 2.57, 2.57
└── α, β, γ [°]: 60, 60, 60
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
├── # bands: 10
├── # k-points: 770
├── Fermi level: 7.718 eV
├── spin polarized: False
└── metallic: True
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
└── time: 54.3929 s
Interpolation parameters:
├── k-point mesh: 123x123x123
└── energy cutoff: 1.5 eV
Interpolating spin-up bands 6-6
└── time: 619.3820 s
Generating tetrahedron mesh vertices
└── time: 22.1934 s
Initializing tetrahedron band structure
└── time: 3.6533 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing k-point mesh
├── Found initial mesh: 20.000 x 20.000 x 20.000
├── Integer mesh: 20 x 20 x 20
└── Using 48 symmetry operations
Desymmetrizing wavefunction coefficients
├── progress: 100%|████████████████████████████████| 00:00<00:00
└── time: 0.5270 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
├── emin: 5.22 eV
├── emax: 13.30 eV
├── dos weight: 2
└── n points: 808
Generating tetrahedral DOS:
├── DOS: 100%|████████████████████████████████| 00:04<00:00
└── time: 4.4441 s
Intrinsic DOS Fermi level: 7.7184 eV
DOS contains 1.000 electrons
Calculated Fermi levels:
conc [cm⁻³] temp [K] E_fermi [eV]
------------- ---------- --------------
-8.70e+22 300.0 13.9835
Calculated Fermi–Dirac cut-offs:
├── min: 13.114 eV
└── max: 13.295 eV
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~
Scattering mechanisms to be calculated: ADP
Initializing deformation potential interpolator
Forking 8 processes to calculate scattering
├── workers: 100%|████████████████████████████████| 00:01<00:00
└── time: 2.3418 s
Scattering information:
└── # ir k-points: 41664
Calculating rates for spin-up band 1
├── # k-points within Fermi–Dirac cut-offs: 2376
├── elastic: 100%|████████████████████████████████| 00:15<00:00
└── time: 15.8988 s
Interpolating missing scattering rates
├── progress: 100%|████████████████████████████████| 00:00<00:00
└── time: 0.0086 s
Filling scattering rates [s⁻¹] outside FD cutoffs with:
conc [cm⁻³] temp [K] ADP
------------- ---------- --------
-8.70e+22 300.0 1.93e+12
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Calculating conductivity, Seebeck, and electronic thermal
conductivity
├── transport: 100%|████████████████████████████████| 00:01<00:00
└── time: 1.6443 s
System is metallic, refusing to calculate carrier mobility
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ RESULTS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Average conductivity (σ) and Seebeck (S) results:
conc [cm⁻³] temp [K] σ [S/m] S [µV/K]
------------- ---------- --------- ----------
-8.70e+22 300.0 7.53e-06 2.46e+03
Results written to:
/mnt/d/Desktop/Workstation/Cu-VASP/SCF/transport_123x123x123.json
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ END ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Timing and memory usage:
├── interpolation time: 704.5849 s
├── dos time: 6.0882 s
├── scattering time: 25.1853 s
├── transport time: 1.6463 s
├── writing time: 0.0058 s
├── total time: 737.6700 s
└── max memory: 4435.1 MB
amset exiting on 14 Feb 2022 at 01:27