CO partial DOS
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
INCAR
SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11
KPOINTS
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
Calculation
Download
To the list of examples or to the main page