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Hybrid Calculations
Bandgap of Si using different hybrid (DFT+HF) methods
In this tutorial we will calculate the band gap of the Si compound using 4 hybrid methods (PBE0, B3LYP, HSE06 and HF). We need the the 4 input fil…
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Hybrid Calculations
How to calculate the band gap using PBE and PBE0 methods
In this tutorial we will calculate the band gap of the Si compound using the PBE functional and the PBE0 functional. We need the the 4 input files: P…
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Convergence Tests
Modified package (vaspup2.0) for Kpoint and Encutoff Convergence tests
To do convergence tests for Kpoints and Energy cutoff there is a package named vaspup2.0 which I made some modification for do convergence tests auto…
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Plotting
How to make one plot of Band Structure and DOS using a script and SUMO tool
There are many ways to make one plot of band structure and DOS. We will choose 2 ways, one using a script and the the other using the sumo tool bot…
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Plotting
How to plot the Band Structure using Pymatgen interface and SUMO tool
To plot the Band Structure there are many ways. We will use 2 of them: 1- Using pymatgen interface 2- Using sumo tool, We need the input files POSC…
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Geometrical Optimization
The basic calculations to investigate the ground state fcc lattice parameter for Al,
The necessary tools to perform the basic calculations to investigate the ground state fcc lattice parameter for Al, the cohesive energy and the b…
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Defect Calculations
Vacancy Formation Energy Calculation
The necessary tools to perform the basic calculations to investigate the vacancy formation energy is shown in this page. Note: The page is under a 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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