[Q-Espresso] How to plot band structure using scripts

 We have calculated the band structure of Silicon previously ( check here ) and we  got a bad plot for band structure. We will do the calculation for Diamond and we can get a good plot using the 2 scripts.

We need 4 input files and 2 scripts

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Si_Band> ls
01_C_diamond_scf.in  02_C_diamond_nscf.in  03_C_diamond_scf.in  plotbands.gplt  plotbands_shifted.gplt  Si.pz-vbc.UPF

Input files

01_C_diamond_scf.in

02_C_diamond_nscf.in 

03_C_diamond_scf.in

C.pz-vbc.UPF

You can download the file using the following command

$ wget https://www.quantum-espresso.org/upf_files/C.pz-vbc.UPF --no-check-certificate

 

Scripts

plotbands.gplt


plotbands_shifted.gplt

 

Calculation

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Diamond_Band> pw.x < 01_C_diamond_scf.in |tee 01_C_diamond_scf.out

 

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Diamond_Band> pw.x < 02_C_diamond_nscf.in |tee 02_C_diamond_nscf.out

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Diamond_Band> bands.x < 03_C_diamond_scf.in |tee 03_C_diamond_scf.out

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Diamond_Band> chmod +x plotbands*

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Diamond_Band> ls  

01_C_diamond_scf.in   02_C_diamond_nscf.in   03_C_diamond_scf.in   bands.out      bands.out.rap  plotbands.gplt          pwscf.save                                                            
01_C_diamond_scf.out  02_C_diamond_nscf.out  03_C_diamond_scf.out  bands.out.gnu  C.pz-vbc.UPF   plotbands_shifted.gplt  pwscf.xml 

                                                                                                                                     
Plotting

 

 

https://q-espresso-algerien1970.blogspot.com/2021/12/how-to-plot-band-structure-using-scripts.html