O dimer

From VASP Wiki
Revision as of 08:50, 27 April 2017 by Karsai (talk | contribs)

Task

Relaxation of the bond length of an dimer.

Input

POSCAR

O dimer in a box
 1.0          ! universal scaling parameters
 8.0 0.0 0.0  ! lattice vector  a(1)
 0.0 8.0 0.0  ! lattice vector  a(2)
 0.0 0.0 8.0  ! lattice vector  a(3)
2             ! number of atoms
cart          ! positions in cartesian coordinates
 0 0 0        ! first atom
 0 0 1.22     ! second atom

INCAR

SYSTEM = O2 dimer in a box
ISMEAR = 0 ! Gaussian smearing
ISPIN  = 2 ! spin polarized calculation
NSW = 5    ! 5 ionic steps
IBRION = 2 ! use the conjugate gradient algorithm

KPOINTS

Gamma-point only
 0
Monkhorst Pack
 1 1 1
 0 0 0



Calculation

  • We have selected in the INCAR file that geometry relaxation should be performed. In this case 5 ionic steps (NSW=5) should be done at most. For the relaxation a conjugate gradient (CG) algorithm is used (IBRION=2).
  • The CG algorithm requires line minimizations along the search direction

Download

Odimer.tgz


To the list of examples or to the main page