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adjust file paths
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pranabdas committed Jun 17, 2023
1 parent 47fa439 commit 6f5255d
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14 changes: 7 additions & 7 deletions docs/hands-on/wannier.mdx
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Expand Up @@ -6,7 +6,7 @@ title: Wannier method

1. Perform `scf` calculation using Quantum Espresso `pw.x`

```console
```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
```
Expand All @@ -15,42 +15,42 @@ mpirun -np 4 ${QE_PATH}/pw.x -i pw.scf.silicon.in > pw.scf.silicon.out
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.

```console
```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:

```console
```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:

```console
```bash
${WANNIER_PATH}/utility/kmesh.pl 4 4 4 wan
```

4. Generate nnkp input:

```console
```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:

```console
```bash
mpirun -np 4 ${WANNIER_PATH}/pw2wannier90.x -i pw2wan.silicon.in > pw2
wan.silicon.out
```

6. Run wannier calculation:

```console
```bash
mpirun -np 4 ${WANNIER_PATH}/wannier90.x silicon
```

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4 changes: 2 additions & 2 deletions src/silicon/pw.scf.silicon.in
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Expand Up @@ -6,10 +6,10 @@
prefix = 'silicon',

! output directory. Note that it is deprecated.
outdir = './tmp/silicon/'
outdir = './tmp/'

! directory for the pseudo potential directory
pseudo_dir = './pseudos/'
pseudo_dir = '../pseudos/'

! verbosity high will give more details on the output file
verbosity = 'high'
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