CO vibration: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
SYSTEM = CO molecule in a box | {{TAGBL|SYSTEM}} = CO molecule in a box | ||
ISMEAR = 0 ! Gaussian smearing | {{TAGBL|ISMEAR}} = 0 ! Gaussian smearing | ||
IBRION = 5 ! use the conjugate gradient algorithm | {{TAGBL|IBRION}} = 5 ! use the conjugate gradient algorithm | ||
NFREE = 2 ! central differences | {{TAGBL|NFREE}} = 2 ! central differences | ||
POTIM = 0.02 ! 0.02 A stepwidth | {{TAGBL|POTIM}} = 0.02 ! 0.02 A stepwidth | ||
NSW = 1 ! ionic steps > 0 | {{TAGBL|NSW}} = 1 ! ionic steps > 0 | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
Revision as of 14:05, 14 March 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
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