CO vibration: Difference between revisions
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*INCAR | *{{TAG|INCAR}} | ||
SYSTEM = CO molecule in a box | SYSTEM = CO molecule in a box | ||
ISMEAR = 0 ! Gaussian smearing | ISMEAR = 0 ! Gaussian smearing | ||
| Line 7: | Line 7: | ||
NSW = 1 ! ionic steps > 0 | NSW = 1 ! ionic steps > 0 | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
Gamma-point only | Gamma-point only | ||
0 | 0 | ||
| Line 14: | Line 14: | ||
0 0 0 | 0 0 0 | ||
*POSCAR | *{{TAG|POSCAR}} | ||
CO molecule in a box | CO molecule in a box | ||
1.0 ! universal scaling parameters | 1.0 ! universal scaling parameters | ||
| Line 27: | Line 27: | ||
alternatively, try to fix one of the atoms completely. | alternatively, try to fix one of the atoms completely. | ||
== Used INCAR Tags == | |||
{{TAG|IBRION}}, {{TAG|ISMEAR}}, {{TAG|NFREE}}, {{TAG|NSW}}, {{TAG|POTIM}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/COvib.tgz COvib.tgz] | [http://www.vasp.at/vasp-workshop/examples/COvib.tgz COvib.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 10:07, 16 February 2017
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
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
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.
Used INCAR Tags
IBRION, ISMEAR, NFREE, NSW, POTIM, SYSTEM
Download
To the list of examples or to the main page