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lines changed Original file line number Diff line number Diff line change 3838
3939import  Mat3raAdmonition  from  ' ../../src/apps/mat3ra' 
4040
41- <Mat3raAdmonition  url = " https://platform.mat3ra.com/pranab /projects/pranab-default /jobs/NwxTtQEqC2ARJGLXA " 
41+ <Mat3raAdmonition  url = " https://platform.mat3ra.com/seminar /projects/seminar-espresso-tutorials /jobs/HWyGearcAB8Kys6b4 "   />
4242
4343import  CodeBlock  from  ' @theme/CodeBlock' 
4444import  pw_scf_silicon_in  from  ' !!raw-loader!/src/silicon/pw.scf.silicon.in' 
Original file line number Diff line number Diff line change @@ -6,7 +6,7 @@ title: Wannier method
66
771 .  Perform ` scf `  calculation using Quantum Espresso ` pw.x ` 
88
9- ``` console 
9+ ``` bash 
1010QE_PATH=" /workspaces/q-e-qe-7.2/bin" 
1111mpirun -np 4 ${QE_PATH} /pw.x -i pw.scf.silicon.in >  pw.scf.silicon.out
1212``` 
@@ -15,42 +15,42 @@ mpirun -np 4 ${QE_PATH}/pw.x -i pw.scf.silicon.in > pw.scf.silicon.out
1515to provide explicit list of k-points. Such explicit list of k-points can be
1616generated using perl script included in the Wannier package under utility.
1717
18- ``` console 
18+ ``` bash 
1919WANNIER_PATH=" /workspaces/wannier90-3.1.0" 
2020#  directly append the k-points to the input file
2121${WANNIER_PATH} /utility/kmesh.pl 4 4 4 >>  pw.nscf.silicon.in
2222``` 
2323
2424Run ` nscf `  calculation:
2525
26- ``` console 
26+ ``` bash 
2727mpirun -np 4 ${QE_PATH} /pw.x -i pw.nscf.silicon.in >  pw.nscf.silicon.out
2828``` 
2929
30303 .  Prepare input file for wannier90 (` silicon.win ` ). Here we need the k-points
3131list without the weights:
3232
33- ``` console 
33+ ``` bash 
3434${WANNIER_PATH} /utility/kmesh.pl 4 4 4 wan
3535``` 
3636
37374 .  Generate nnkp input:
3838
39- ``` console 
39+ ``` bash 
4040#  we can just provide the seedname or seedname.win
4141${WANNIER_PATH} /wannier90.x -pp silicon
4242``` 
4343
44445 .  Create input file for ` pw2wan ` , and generate initial projections:
4545
46- ``` console 
46+ ``` bash 
4747mpirun -np 4 ${WANNIER_PATH} /pw2wannier90.x -i pw2wan.silicon.in >  pw2
4848wan.silicon.out
4949``` 
5050
51516 .  Run wannier calculation:
5252
53- ``` console 
53+ ``` bash 
5454mpirun -np 4 ${WANNIER_PATH} /wannier90.x silicon
5555``` 
5656
Original file line number Diff line number Diff line change 66  prefix = 'silicon',
77
88! output directory. Note that it is deprecated.
9-   outdir = './tmp/silicon/ '
9+   outdir = './tmp/'
1010
1111! directory for the pseudo potential directory
12-   pseudo_dir = './pseudos/'
12+   pseudo_dir = '.. /pseudos/'
1313
1414! verbosity high will give more details on the output file
1515  verbosity = 'high'
 
 
   
 
     
   
   
          
    
    
     
    
      
     
     
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