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(refactoring) Clear separation of phonopy instances for phelel and for extra phonon #52

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Jan 4, 2025
Merged

(refactoring) Clear separation of phonopy instances for phelel and for extra phonon #52

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fa82ae8
Add PbTe example
atztogo Jan 4, 2025
5190f3f
Clear separation of phonopy instances for phelel and for extra phonon
atztogo Jan 4, 2025
1d592ec
Further refactoring of Phelel class
atztogo Jan 4, 2025
b45f30f
Add example phelel_disp.yaml
atztogo Jan 4, 2025
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25 changes: 25 additions & 0 deletions example/PbTe/POSCAR-unitcell
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generated by phonopy
1.00000000000000
6.4405958992591392 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.4405958992591392 0.0000000000000000
0.0000000000000000 0.0000000000000000 6.4405958992591392
Pb Te
4 4
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
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0.0000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.5000000000000000

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
30 changes: 30 additions & 0 deletions example/PbTe/README.md
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# PbTe example

Conventional unit cell of rocksalt-type PbTe crystal structure is stored in
`POSCAR-unitcell`. This structure is relaxed with 400 eV cutoff energy and
PBEsol XC functional. More detail of the relaxation calculation is found in
`velph-tmpl.toml`.

2x2x2 supercell of the unit cell and the supercells with displacements are
generated by

```
% phelel -d --dim 2 2 2 -c POSCAR-unitcell --pa auto --pm
```

By this command, following files are created. `phelel_disp.yaml` contains
crystal structure information and `SPOSCAR`, `POSCAR-001`, `POSCAR-002`,
`POSCAR-003`, `POSCAR-004` files are the perfect supercell and supercells with
four different displacements, respectively.

Let's assume that these supercell calculations are executed in `disp-000`,
`disp-001`, `disp-002`, `disp-003`, and `disp-004`. After the VASP calculations
(`LWAP=.TRUE.` or `ELPH_PREPARE=.TRUE.` in `INCAR` is necessary), phelel
computes derivatives of local potential and PAW strengths with respect to
displacements by

```
% phelel --cd disp-{000..004}
```

The result is stored in `phelel_params.hdf5`.
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