CO vibration: Difference between revisions
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alternatively, try to fix one of the atoms completely. | alternatively, try to fix one of the atoms completely. | ||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/ | [http://www.vasp.at/vasp-workshop/examples/COvib.tgz COvib.tgz] | ||
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Revision as of 14:46, 23 August 2016
- INCAR
SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing IBRION = 5 ! use the conjugate gradient algorithm NFREE = 2 ! central differences POTIM = 0.02 ! 0.02 A stepwidth NSW = 1 ! ionic steps > 0
- KPOINTS
Gamma-point only 1 ! one k-point rec ! in units of the reciprocal lattice vector 0 0 0 1 ! 3 coordinates and weight
- POSCAR
CO molecule 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) 1 1 ! number of atoms for each species sel ! selective degrees of freedom are changed cart ! positions in cartesian coordinates 0 0 0 F F T ! first atom 0 0 1.143 F F T ! second atom
alternatively, try to fix one of the atoms completely.
Download
To the list of examples or to the main page