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docs/hands-on/scf.mdx

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import Mat3raAdmonition from '../../src/apps/mat3ra';
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<Mat3raAdmonition url="https://platform.mat3ra.com/pranab/projects/pranab-default/jobs/NwxTtQEqC2ARJGLXA"/>
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<Mat3raAdmonition url="https://platform.mat3ra.com/seminar/projects/seminar-espresso-tutorials/jobs/HWyGearcAB8Kys6b4" />
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import CodeBlock from '@theme/CodeBlock';
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import pw_scf_silicon_in from '!!raw-loader!/src/silicon/pw.scf.silicon.in';

docs/hands-on/wannier.mdx

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1. Perform `scf` calculation using Quantum Espresso `pw.x`
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```console
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```bash
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QE_PATH="/workspaces/q-e-qe-7.2/bin"
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mpirun -np 4 ${QE_PATH}/pw.x -i pw.scf.silicon.in > pw.scf.silicon.out
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```
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to provide explicit list of k-points. Such explicit list of k-points can be
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generated using perl script included in the Wannier package under utility.
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```console
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```bash
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WANNIER_PATH="/workspaces/wannier90-3.1.0"
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# directly append the k-points to the input file
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${WANNIER_PATH}/utility/kmesh.pl 4 4 4 >> pw.nscf.silicon.in
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```
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Run `nscf` calculation:
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```console
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```bash
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mpirun -np 4 ${QE_PATH}/pw.x -i pw.nscf.silicon.in > pw.nscf.silicon.out
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```
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3. Prepare input file for wannier90 (`silicon.win`). Here we need the k-points
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list without the weights:
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```console
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```bash
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${WANNIER_PATH}/utility/kmesh.pl 4 4 4 wan
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```
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4. Generate nnkp input:
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```console
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```bash
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# we can just provide the seedname or seedname.win
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${WANNIER_PATH}/wannier90.x -pp silicon
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```
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5. Create input file for `pw2wan`, and generate initial projections:
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```console
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```bash
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mpirun -np 4 ${WANNIER_PATH}/pw2wannier90.x -i pw2wan.silicon.in > pw2
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wan.silicon.out
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```
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6. Run wannier calculation:
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```console
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```bash
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mpirun -np 4 ${WANNIER_PATH}/wannier90.x silicon
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```
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src/silicon/pw.scf.silicon.in

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prefix = 'silicon',
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! output directory. Note that it is deprecated.
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outdir = './tmp/silicon/'
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outdir = './tmp/'
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! directory for the pseudo potential directory
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pseudo_dir = './pseudos/'
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pseudo_dir = '../pseudos/'
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! verbosity high will give more details on the output file
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verbosity = 'high'

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