[Vasp] 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:

POSCAR     INCAR    KPOINTS  POTCAR

To get more information about the input files check the following link:

https://icme.hpc.msstate.edu/mediawiki/images/d/d2/LS14_VASP.pdf 

 

We will take the example of Silicon in the fcc structure

POSCAR

fcc Si:
 3.9
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1
cartesian
0 0 0

     Fcc Si lattice constant of 3.9  .
    1 atom per unit cell.

 

INCAR

System = fcc Si
ISTART = 0 ; ICHARG = 2
ENCUT = 240
ISMEAR = 0; SIGMA = 0.1

    Initial charge density form overlapping atoms.
    Energy cutoff of 240 eV from POTCAR file.
 

KPOINTS

k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0

 

https://vasp-algerien1970.blogspot.com/2022/02/how-to-do-lattice-parameter-optimization.html