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(phelel_command)= | ||
# phelel command | ||
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These command-line tools are used to perform the steps 1 and 3 in {ref}`the | ||
el-ph calculation workflow <workflow>`. Usage of `phelel` and `phelel-load` | ||
commands are similar to `phonopy` and `phonopy-load` commands in | ||
[phonopy](https://phonopy.github.io/phonopy/) code for phonon calculation. |
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(workflow)= | ||
## Workflow of el-ph calculation | ||
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1. (Phelel) Generate supercell structures with atomic displacements from a given unit cell | ||
2. (VASP) Run VASP calculations for the supercell structures to obtain local | ||
potentials and PAW strengths under atomic displacements | ||
3. (Phelel) Collect VASP results and computer derivatives of local potentials and PAW | ||
strengths with respect to atomic displacements | ||
4. (VASP) Run VASP with derivatives of local potentials and PAW strengths to | ||
calculate electron-phonon interaction strengths and related properties, e.g., | ||
- Electrical conductivity | ||
- Seebeck coefficient | ||
- Electrical thermal conductivity |