CO partial DOS: Difference between revisions
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{{Template:At_and_mol}} | |||
== Task == | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
CO molecule in a box | CO molecule in a box | ||
1.0 ! universal scaling parameters | 1.0 ! universal scaling parameters | ||
| Line 22: | Line 16: | ||
0 0 0 F F T ! first atom | 0 0 0 F F T ! first atom | ||
0 0 1.143 F F T ! second atom | 0 0 1.143 F F T ! second atom | ||
=== {{TAG|INCAR}} === | |||
{{TAGBL|SYSTEM}} = CO molecule in a box | |||
{{TAGBL|ISMEAR}} = 0 ! Gaussian smearing | |||
{{TAGBL|LORBIT}} = 11 | |||
=== {{TAG|KPOINTS}} === | |||
Gamma-point only | |||
0 | |||
Monkhorst Pack | |||
1 1 1 | |||
0 0 0 | |||
== Calculation == | |||
== Download == | == Download == | ||
Revision as of 08:55, 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
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