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…
Read more
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…
Read more
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…
Read more
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…
Read more
Magnetic Calculations
How to do a DOS calculation for collinear and non collinear magnetic structures
We take the example of Nickel Collinear calculation POSCAR fcc: -10.93 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 …
Read more
Non-Bulk Calculations
How to do Local DOS calculation of Ni (100) Surface
We take the example of the surface of Nickel (100) POSCAR fcc (100) surface 3.53000000000000 0.5000000000000000 …
Read more
Non-Bulk Calculations
How to do a Band Structure calculation of Ni (100) Surface
We take the example of the surface of Nickel (100) We need the 4 input files for a SCF calculation and modified INCAR KPOINT files for band calcul…
Read more
Electronic Calculations
How to calculate the Total and Partial DOS of antifferromagnetic Nickel Oxide NiO
POSCAR AFM NiO 4.17 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 2 2 Cartesian 0.0 0.0 0.0 1.0 1.0 1.0 0.5 0.5 0.5 1.5 1.5 1.5 INCAR SYSTEM …
Read more
Electronic Calculations
How to calculate the Total and Partial DOS of ferromagnetic Nickel
We need the 4 input files for a SCF calculation and modified INCAR KPOINT files for dos calculation POSCAR fcc Ni 5.08 0.5 0.5 0.0 0.0 0.5 0.5 0.…
Read more
My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
Learn More →
