O dimer: Difference between revisions
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*INCAR | *{{TAG|INCAR}} | ||
SYSTEM = O2 dimer in a box | SYSTEM = O2 dimer in a box | ||
ISMEAR = 0 ! Gaussian smearing | ISMEAR = 0 ! Gaussian smearing | ||
| Line 6: | Line 6: | ||
IBRION = 2 ! use the conjugate gradient algorithm | IBRION = 2 ! use the conjugate gradient algorithm | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
Gamma-point only | Gamma-point only | ||
0 | 0 | ||
| Line 14: | Line 14: | ||
*POSCAR | *{{TAG|POSCAR}} | ||
O dimer in a box | O dimer in a box | ||
1.0 ! universal scaling parameters | 1.0 ! universal scaling parameters | ||
| Line 24: | Line 24: | ||
0 0 0 ! first atom | 0 0 0 ! first atom | ||
0 0 1.22 ! second atom | 0 0 1.22 ! second atom | ||
== Used INCAR Tags == | |||
{{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/Odimer.tgz Odimer.tgz] | [http://www.vasp.at/vasp-workshop/examples/Odimer.tgz Odimer.tgz] | ||
---- | ---- | ||
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 10:03, 16 February 2017
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
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
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
Used INCAR Tags
Download
To the list of examples or to the main page