GENERAL INFO

Title: /CO-adsorptions CO-Pt-MnO-conf2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65763
Program: vasp 5.4.1
Author: Morales-Vidal, Jordi
Formula: CMn210O211Pt70
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 5120.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-01
POTIM: 0.1000
LDAUL: 2 -1 -1 -1 -1
LDAUU: 4.9 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.377989602
b = 31.215309071
c = 35.67463888
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mn 15.00
O 6.00
Pt 10.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 13.377989602
b = 31.215309071
c = 35.67463888
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mn 15.00
O 6.00
Pt 10.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -3693.30702860 eV
E0: -3693.23285628 eV
dE: 0.001252137 eV
E-fermi: 0.9324 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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