Tools
How to calculate the Fermi Surface of Copper
To calculate the fermi surface of Copper, we need to use the C2X code ( to install the code C2X code click here ) and the XCRYSDEN code. To install …
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Magnetic Calculations
How to calculate the Band Structure of AFM FeO using PBE and PBE+U Methods
In this tutorial we will calculate the Band Structure of the antiferromagnetic Iron Oxide feO using PBE and PBE+U methods. We need 2 input files .ce…
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Tools
How to get a combined plot of Band Structure and DOS using SUMO code
In this tutorial, We will see how to calculate the DOS and the Band Structure in the same directory and how to combine them to get one plot using the…
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Magnetic Properties
How to calculate the bandstructure of Iron (magnetic)
We need 2 files Fe-bands.cell ! Fe.cell %BLOCK LATTICE_CART -1.433199999999999 1.433200000000001 1.433200000000001 1.433200…
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Electronic Calculations
How to calculate the bandstructure of Aluminium (metal)
Here we use CASTEP to calculate the bandstructure of two typical metals. The cell and param files are very similar to the semiconductor examples -…
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Electronic Calculations
How to calculate the Partial DOS of Silicon compound using OPTADOS code
We need 3 files si-pdos.cell %BLOCK LATTICE_CART 2.73 2.73 0.00 2.73 0.00 2.73 0.00 2.73 2.73 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC Si 0.…
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Electronic Calculations
How to calculate the Total DOS of Silicon compound using OPTADOS code
We need 3 files si2-dos.cell %BLOCK LATTICE_CART 2.73 2.73 0.00 2.73 0.00 2.73 0.00 2.73 2.73 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC Si 0.…
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Electronic Calculations
How to calculate the Electron Density of Silicon
We need 2 files si-charge.cell %block lattice_abc 3.8 3.8 3.8 60 60 60 %endblock lattice_abc ! ! Atomic co-ordinates for each species. ! These are i…
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Electronic Calculations
How to calculate the Total DOS of Silicon
We need 2 files si-dos.cell %block lattice_abc 3.8 3.8 3.8 60 60 60 %endblock lattice_abc ! ! Atomic co-ordinates for each species. ! These are in f…
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Electronic Calculations
How to calculate the bandstructure of Silicon (semiconductor)
In this tutorial we will show you the cell and param files needed to plot bandstructure plots for various the semiconductor Silicon. We need 2 f…
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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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