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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,60 +1,60 @@ | ||
--- | ||
title: Wannier method | ||
--- | ||
|
||
## Obtain bandstructure of Silicon | ||
|
||
1. Perform `scf` calculation using Quantum Espresso `pw.x` | ||
|
||
```bash | ||
QE_PATH="/workspaces/q-e-qe-7.2/bin" | ||
mpirun -np 4 ${QE_PATH}/pw.x -i pw.scf.silicon.in > pw.scf.silicon.out | ||
``` | ||
|
||
2. Perform `nscf` calculation using `pw.x`. Instead of automatic k-grid, we need | ||
to provide explicit list of k-points. Such explicit list of k-points can be | ||
generated using perl script included in the Wannier package under utility. | ||
|
||
```bash | ||
WANNIER_PATH="/workspaces/wannier90-3.1.0" | ||
# directly append the k-points to the input file | ||
${WANNIER_PATH}/utility/kmesh.pl 4 4 4 >> pw.nscf.silicon.in | ||
``` | ||
|
||
Run `nscf` calculation: | ||
|
||
```bash | ||
mpirun -np 4 ${QE_PATH}/pw.x -i pw.nscf.silicon.in > pw.nscf.silicon.out | ||
``` | ||
|
||
3. Prepare input file for wannier90 (`silicon.win`). Here we need the k-points | ||
list without the weights: | ||
|
||
```bash | ||
${WANNIER_PATH}/utility/kmesh.pl 4 4 4 wan | ||
``` | ||
|
||
4. Generate nnkp input: | ||
|
||
```bash | ||
# we can just provide the seedname or seedname.win | ||
${WANNIER_PATH}/wannier90.x -pp silicon | ||
``` | ||
|
||
5. Create input file for `pw2wan`, and generate initial projections: | ||
|
||
```bash | ||
mpirun -np 4 ${WANNIER_PATH}/pw2wannier90.x -i pw2wan.silicon.in > pw2wan.silicon.out | ||
``` | ||
|
||
6. Run wannier calculation: | ||
|
||
```bash | ||
mpirun -np 4 ${WANNIER_PATH}/wannier90.x silicon | ||
``` | ||
|
||
![silicon-wannier-bands](../../static/img/silicon-wannier-bands.webp) | ||
|
||
## Resources | ||
|
||
- https://sites.google.com/view/hubbard-koopmans/program | ||
--- | ||
title: Wannier method | ||
--- | ||
|
||
## Obtain bandstructure of Silicon | ||
|
||
1. Perform `scf` calculation using Quantum Espresso `pw.x` | ||
|
||
```bash | ||
QE_PATH="/workspaces/q-e-qe-7.2/bin" | ||
mpirun -np 4 ${QE_PATH}/pw.x -i pw.scf.silicon.in > pw.scf.silicon.out | ||
``` | ||
|
||
2. Perform `nscf` calculation using `pw.x`. Instead of automatic k-grid, we need | ||
to provide explicit list of k-points. Such explicit list of k-points can be | ||
generated using perl script included in the Wannier package under utility. | ||
|
||
```bash | ||
WANNIER_PATH="/workspaces/wannier90-3.1.0" | ||
# directly append the k-points to the input file | ||
${WANNIER_PATH}/utility/kmesh.pl 4 4 4 >> pw.nscf.silicon.in | ||
``` | ||
|
||
Run `nscf` calculation: | ||
|
||
```bash | ||
mpirun -np 4 ${QE_PATH}/pw.x -i pw.nscf.silicon.in > pw.nscf.silicon.out | ||
``` | ||
|
||
3. Prepare input file for wannier90 (`silicon.win`). Here we need the k-points | ||
list without the weights: | ||
|
||
```bash | ||
${WANNIER_PATH}/utility/kmesh.pl 4 4 4 wan | ||
``` | ||
|
||
4. Generate nnkp input: | ||
|
||
```bash | ||
# we can just provide the seedname or seedname.win | ||
${WANNIER_PATH}/wannier90.x -pp silicon | ||
``` | ||
|
||
5. Create input file for `pw2wan`, and generate initial projections: | ||
|
||
```bash | ||
mpirun -np 4 ${WANNIER_PATH}/pw2wannier90.x -i pw2wan.silicon.in > pw2wan.silicon.out | ||
``` | ||
|
||
6. Run wannier calculation: | ||
|
||
```bash | ||
mpirun -np 4 ${WANNIER_PATH}/wannier90.x silicon | ||
``` | ||
|
||
<img src={require("../../static/img/silicon-wannier-bands.webp").default} class="inv-hue-rot-180" alt="silicon-wannier-bands"/> | ||
|
||
## Resources | ||
|
||
- https://sites.google.com/view/hubbard-koopmans/program |
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