Showing posts with the label Structural CalculationsShow All
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…
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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.…
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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: …
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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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