CO vibration: Difference between revisions
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== Calculation == | == Calculation == | ||
*The selected degrees of freedom are displaced once in the direction <math>\hat{x}</math> and once in <math>-\hat{x}</math> by 0.002 <math>\AA</math> ({{TAG|POTIM}}). | |||
== Download == | == Download == | ||
Revision as of 08:58, 28 April 2017
Overview > O atom > O atom spinpolarized > O atom spinpolarized low symmetry > O dimer > CO > CO vibration > CO partial DOS > H2O >
H2O vibration > H2O molecular dynamics > Further things to try > List of tutorials
Task
Input
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.
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 0 Monkhorst Pack 1 1 1 0 0 0
Calculation
- The selected degrees of freedom are displaced once in the direction and once in by 0.002 (POTIM).
Download
To the list of examples or to the main page