CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2014_ethz_mmm:bs

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
exercise:bs [2014/05/22 13:10] – pshindeexercises:2014_ethz_mmm:bs [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 9: Line 9:
    $ module load espresso/5.0.2_openmpi    $ module load espresso/5.0.2_openmpi
  
-2. Create a new directory and copy all the files from /cluster/home03/stud/pshinde/Graphene/   to the newly created directory.+2. Create a new directory and download all the **commented** files from the media manager: {{exercise_11.2.tar.gz|}}, copying them to the newly created directory.
  
 **Self-Consistent Field (SCF) calculation:** **Self-Consistent Field (SCF) calculation:**
Line 60: Line 60:
 First column of "graphene.dos" file is the energy and second column is the total DOS. Open plot_dos.plt script to add Fermi energy and save the plot using gnu plot. The DOS should look like this, First column of "graphene.dos" file is the energy and second column is the total DOS. Open plot_dos.plt script to add Fermi energy and save the plot using gnu plot. The DOS should look like this,
  
-{{ : exercise:graphene_dos.png?500 | }}+{{ graphene_dos.png?500 | }}
  
 9. For band structure calculation, use the input file 'bands.in' and the ground-state density obtained from the 'scf' run (prefix = './scf-mol'). The BZ for graphene is shown in figure below. The points Γ, K and M are called the zone centre, the corner and the centre of the edge respectively. The green lines show the borders of the irreducible BZ along which the band extrema occurs. Therefore, we move along these lines to get the energy that an electron can have within the solid. Now the k-grid is replaced with a list of high-symmetry points along Γ-M-K-Γ directions. You can run the kpoints program and get a list of kpoints along the high-symmetry lines. For this you need to compile the kpoints.c program using gcc compiler 9. For band structure calculation, use the input file 'bands.in' and the ground-state density obtained from the 'scf' run (prefix = './scf-mol'). The BZ for graphene is shown in figure below. The points Γ, K and M are called the zone centre, the corner and the centre of the edge respectively. The green lines show the borders of the irreducible BZ along which the band extrema occurs. Therefore, we move along these lines to get the energy that an electron can have within the solid. Now the k-grid is replaced with a list of high-symmetry points along Γ-M-K-Γ directions. You can run the kpoints program and get a list of kpoints along the high-symmetry lines. For this you need to compile the kpoints.c program using gcc compiler
  
-{{ : exercise:Graphene-BZ.png?500 | }} +{{ Graphene-BZ.png?500 | }} 
  
    $ gcc –Wall kpoints.c –o kpoints    $ gcc –Wall kpoints.c –o kpoints
Line 126: Line 126:
    $ gnuplot plot_band.plt    $ gnuplot plot_band.plt
  
-{{ : exercise:Graphene-bands-reference.png?500 | }} +{{ Graphene-bands-reference.png?500 | }} 
  
  
exercises/2014_ethz_mmm/bs.1400764249.txt.gz · Last modified: 2020/08/21 10:14 (external edit)