# Using AMSET for Copper and getting wrong results

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
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

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╚═╝  ╚═╝╚═╝     ╚═╝╚══════╝╚══════╝   ╚═╝

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:
├── 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:

-------------  ----------  --------
-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``````

Hi Amir,

AMSET is only designed for semiconductors and not metals like Cu.

In the output you posted it says:

System is metallic, refusing to calculate carrier mobility.

However, obviously there is a bug as it printed out some further information. I will fix this so that the calculation exits immediately.