Li-HX580
commented
1 month ago (amset) [root@hzwhpc band]# amset eff-mass vasprun.xml
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╚═╝ ╚═╝╚═╝ ╚═╝╚══════╝╚══════╝ ╚═╝
v0.4.22
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 11 Sep 2024 at 19:18
Run parameters:
├── scattering_type: ['CRT']
├── doping: [-1.e+15 1.e+15]
├── temperatures: [300]
├── soc: True
├── zero_weighted_kpoints: prefer
├── interpolation_factor: 10
├── wavefunction_coefficients: wavefunction.h5
├── use_projections: False
├── unity_overlap: True
├── free_carrier_screening: False
├── defect_charge: 1
├── compensation_factor: 2
├── constant_relaxation_time: 1e-14
├── energy_cutoff: 1.5
├── fd_tol: 0.05
├── dos_estep: 0.01
├── symprec: 0.01
├── nworkers: -1
├── cache_wavefunction: True
├── calculate_mobility: False
├── separate_mobility: False
├── mobility_rates_only: False
├── write_input: False
├── write_mesh: False
├── print_log: True
└── write_log: False
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
├── formula: MoSnCTe₂
├── # sites: 5
└── space group: Cm
Lattice:
├── a, b, c [Å]: 3.56, 3.56, 29.26
└── α, β, γ [°]: 90, 90, 120
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
├── # bands: 128
├── # k-points: 60
├── Fermi level: -0.042 eV
├── spin polarized: False
└── metallic: False
Band gap:
├── direct band gap: 0.826 eV
└── direct k-point: [0.33, 0.33, 0.00]
Valence band maximum:
├── energy: -0.461 eV
├── k-point: [0.33, 0.33, 0.00]
└── band indices: 44
Conduction band minimum:
├── energy: 0.366 eV
├── k-point: [0.33, 0.33, 0.00]
└── band indices: 45
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
└── time: 0.4844 s
Interpolation parameters:
├── k-point mesh: 29x29x3
└── energy cutoff: 1.5 eV
Interpolating spin-up bands 33-50
└── time: 0.5319 s
Generating tetrahedron mesh vertices
└── time: 0.0453 s
Initializing tetrahedron band structure
└── time: 0.6936 s
Initializing momentum relaxation time factor calculator
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
├── emin: -6075.53 eV
├── emax: 6917.41 eV
├── dos weight: 1
└── n points: 1299294
Generating tetrahedral DOS:
├── DOS: 85%|██████████████████████▉ | 1:37:13<20:04:48Killed
When i run "amset run nworkers 40",Display error as "No such file or directory: 'settings.yaml'" And When i run "amset eff-mass vasprun.xml" to calculate the effective mass of a small two-dimensional material,it has no problem.But when i use it to calculate a vertically arranged two-dimensional heterojunction,it always killed when calculating to 85%.I am a novice player in code, so I don't know how to solve them.