CO partial DOS: Difference between revisions

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== Task ==
== Task ==
Calculation of the DOS of a CO molecule (using p4vasp)


== Input ==
== Input ==
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== Calculation ==
== Calculation ==
*The {{TAG|PROCAR}} file gives valuable information of the character of the one electron states
:{| cellpadding="5" cellspacing="0" border="1"
|{{TAG|LORBIT}}=10|| {{TAG|DOSCAR}} and l decomposed {{TAG|PROCAR file
|-
|{{TAG|LORBIT}}=11|| {{TAG|DOSCAR}} and lm decomposed {{TAG|PROCAR file
|}


== Download ==
== Download ==

Revision as of 09:16, 28 April 2017

Task

Calculation of the DOS of a CO molecule (using p4vasp)

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

  • The PROCAR file gives valuable information of the character of the one electron states
LORBIT=10 DOSCAR and l decomposed {{TAG|PROCAR file
LORBIT=11 DOSCAR and lm decomposed {{TAG|PROCAR file

Download

COstates.tgz


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