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exercises:2016_ethz_mmm:bs [2016/05/24 14:13] – pshindeexercises:2016_ethz_mmm:bs [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 1. Before starting the calculations please load following modules. Please type the commands at the terminal. 1. Before starting the calculations please load following modules. Please type the commands at the terminal.
-   $ module load intel/12.1.2 +   $ module load intel/14.0.1 open_mpi/1.6.5 
-   $ module load open_mpi/1.4.5 +   $ module load quantum_espresso
-   $ module load espresso/5.0.2_openmpi+
  
-2. Download all the **commented** files from the media manager: {{exercise_11.2.tar.gz|}}.+2. Download all the **commented** files from the media manager: {{exercise-12.tar.gz|}} or 
 +<note important> wget http://www.cp2k.org/_media/exercises:2016_ethz_mmm:exercise-12.tar.gz</note>
  
 **Self-Consistent Field (SCF) calculation:** **Self-Consistent Field (SCF) calculation:**
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    $ grep “Fermi energy”  SCF.out | tail -1    $ grep “Fermi energy”  SCF.out | tail -1
  
-6. Copy the mol.save directory to scf-mol.save. The scf-mol.save is required for 'bands' calculation+6. Copy the mol.save directory to scf-mol.save. The scf-mol.save is required for the 'bands' calculation
    $ cp -rf mol.save/ scf-mol.save/    $ cp -rf mol.save/ scf-mol.save/
  
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 8. and then use dos.in input file to get the density of states from -20 to 10 eV. 8. and then use dos.in input file to get the density of states from -20 to 10 eV.
    $ bsub -n 4 " mpirun dos.x < dos.in > DOS.out "    $ bsub -n 4 " mpirun dos.x < dos.in > DOS.out "
-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 gnuplot. The DOS should look like this,
  
 {{ graphene_dos.png?500 | }} {{ graphene_dos.png?500 | }}
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 {{ Graphene-BZ.png?500 | }}  {{ Graphene-BZ.png?500 | }} 
  
-   $ gcc –Wall kpoints.c –o kpoints+   $ gcc -Wall kpoints.c -o kpoints
 and then  and then 
    $ ./kpoints    $ ./kpoints
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   - Repeat steps 3-11 for different k-grids (10 10 1, 20 20 1, 30 30 1 and 40 40 1) and plot the band structures and DOS.   - Repeat steps 3-11 for different k-grids (10 10 1, 20 20 1, 30 30 1 and 40 40 1) and plot the band structures and DOS.
   - What changes do you see in the band structure and DOS? Why?   - What changes do you see in the band structure and DOS? Why?
 +  - Repeat the exercise with a larger unit cell and a smaller number of k points. To this end you can use the provided script ** copy_crystal ** in the following way: 
 +  - copy the crystal coordinates in a file crys.in, then run ./copy_crystal crys.in 4 . In the file crys.in.4 you have the 4x4 cell coordinates. Repeat the calculation by changing the lattice parameter in the input file... 
 </note> </note>
  
-Don't forget to visit [[http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html/|QUANTUM ESPRESSO]] for more details about the input parameters!+Don't forget to visit [[http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html|QUANTUM ESPRESSO]] for more details about the input parameters!
exercises/2016_ethz_mmm/bs.1464099205.txt.gz · Last modified: 2020/08/21 10:15 (external edit)