O dimer: Difference between revisions
Vaspmaster (talk | contribs) |
Vaspmaster (talk | contribs) No edit summary |
||
| Line 8: | Line 8: | ||
*KPOINTS | *KPOINTS | ||
Gamma-point only | Gamma-point only | ||
0 | |||
Monkhorst Pack | |||
0 0 0 | 1 1 1 | ||
0 0 0 | |||
*POSCAR | *POSCAR | ||
Revision as of 14:53, 23 August 2016
- 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
- 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
Download
To the list of examples or to the main page