CO vibration: Difference between revisions
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{{Template:At_and_mol}} | |||
== Task == | |||
== Input == | |||
=== {{TAG|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. | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|SYSTEM}} = CO molecule in a box | {{TAGBL|SYSTEM}} = CO molecule in a box | ||
{{TAGBL|ISMEAR}} = 0 ! Gaussian smearing | {{TAGBL|ISMEAR}} = 0 ! Gaussian smearing | ||
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{{TAGBL|NSW}} = 1 ! ionic steps > 0 | {{TAGBL|NSW}} = 1 ! ionic steps > 0 | ||
=== {{TAG|KPOINTS}} === | |||
Gamma-point only | Gamma-point only | ||
0 | 0 | ||
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0 0 0 | 0 0 0 | ||
== Calculation == | |||
== Download == | == Download == | ||
Revision as of 08:53, 27 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
Download
To the list of examples or to the main page