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…
Read more
Geometrical Optimization
How to do volume optimization using ASE interface
The ASE (Atomic Simulation Environment) interface s a set of tools and Python modules for setting up, manipulating, running, visualizing and anal…
Read more
Structural Calculations
How to do a Surface Relaxation of Ni (100)
We take the example of the surface of Nickel (100) POSCAR fcc (100) surface 3.53 .50000 .50000 .00000 -.50000 .50000 .00000 .000…
Read more
Structural Calculations
How to do an atomic positions optimization (Relaxation)
We will take the example of Silicon in the cubic diamond structure. POSCAR cubic diamond 5.5 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.…
Read more
Structural Calculations
How to do a lattice parameter optimization
To install the vasp code click on the following link: How to install the Vasp code To execute vasp code we need always 4 input files which are: …
Read more
My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
Learn More →
