Electronic Calculations
How to calculate the Fermi Surface
In this tutorial, we will calculate the fermi surface of copper Cu. We need to do some calculations as follows: pw.scf.cu.in &control calculat…
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Non Bulk Structures
How to calculate the Total DOS of Graphene
Graphene is a material that is extracted from graphite and is made up of pure carbon, one of the most important elements in nature and which we f…
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Non Bulk Structures
How to calculate the Band Structure of Graphene
Graphene is a material that is extracted from graphite and is made up of pure carbon, one of the most important elements in nature and which we…
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Tools
bands.x tool of drawing
Upload the bands.x output file (specified by filband): Drawing parameters: has a band gap no band gap …
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Tools
Generate k-point path (in functional experimental value)
*********************************************************************************************** Brillouin zone 1 = cubic P (sc ) 2 = cubic F (fcc)…
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Thermo_pw Package
How to calculate total DOS using THERMO_PW package
To install the THERMO_PW package click on the following link: How to install and use the THERMO_PW package To calculate the band struct ure ( ex…
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Thermo_pw Package
How to calculate Band Structure using THERMO_PW package
To install the THERMO_PW package click on the following link: How to install and use the THERMO_PW package To calculate the band struct ure ( exa…
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Electronic Calculations
How to calculate the projected DOS of FeO using DFT and DFT+U
We will take the antiferromagnetic state of FeO We need 3 input files, 2 pseudopotentials and a script algerien1970@linux-wipm:~/abinitio/QE-tuto…
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Plotting
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 f…
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Electronic Calculations
How to calculate the charge density of Silicon
We need 4 files algerien1970@linux-wipm:~/abinitio/QE-tutorials/Si_rho> ls Si.pbe-rrkj.UPF Si.pp2.in Si.pp3.in Si.scf.in Si.scf.out Si.scf.in…
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Electronic Calculations
How to calculate the Density of States of ferromagnetic Iron
We need 5 files algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_fm_DOS> ls fe.dos.in fe_fm.nscf.in fe_fm.scf.in Fe.pbe-nd-rrkjus.UPF fe.pd…
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Electronic Calculations
How to calculate the Band Structure of Silicon
We need 4 files algerien1970@linux-wipm:~/abinitio/QE-tutorials/Si-bands> ls si.band2.in si.bands.in Si.pz-vbc.UPF si.scf.in si.scf.in &c…
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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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