From 9d75f999c53e02894938a18ea9e562fdb2747c10 Mon Sep 17 00:00:00 2001
From: Pranab Das <31024886+pranabdas@users.noreply.github.com>
Date: Sat, 17 Jun 2023 04:49:34 +0000
Subject: [PATCH] adjust file paths and urls
---
docs/hands-on/scf.mdx | 2 +-
docs/hands-on/wannier.mdx | 14 +++++++-------
src/silicon/pw.scf.silicon.in | 4 ++--
3 files changed, 10 insertions(+), 10 deletions(-)
diff --git a/docs/hands-on/scf.mdx b/docs/hands-on/scf.mdx
index fbac3e7a..3470bcbc 100755
--- a/docs/hands-on/scf.mdx
+++ b/docs/hands-on/scf.mdx
@@ -38,7 +38,7 @@ same.
import Mat3raAdmonition from '../../src/apps/mat3ra';
-
+
import CodeBlock from '@theme/CodeBlock';
import pw_scf_silicon_in from '!!raw-loader!/src/silicon/pw.scf.silicon.in';
diff --git a/docs/hands-on/wannier.mdx b/docs/hands-on/wannier.mdx
index 309ce413..439f9344 100644
--- a/docs/hands-on/wannier.mdx
+++ b/docs/hands-on/wannier.mdx
@@ -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
```
@@ -15,7 +15,7 @@ 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
@@ -23,34 +23,34 @@ ${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
```
diff --git a/src/silicon/pw.scf.silicon.in b/src/silicon/pw.scf.silicon.in
index 1e0eb88c..105ca178 100644
--- a/src/silicon/pw.scf.silicon.in
+++ b/src/silicon/pw.scf.silicon.in
@@ -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'