Title: /Adsorptions/m-ZrO₂ U-CO₂-ZrO₂
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66615
Program: vasp 6.4.2
Author: Morales-Vidal, Jordi
Formula: CO130Zr64
Calculation type: Single point
Functional: PBE+U
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1552.0000
EDIFF:
POTIM: 0.1000
LDAUL: 2 -1 -1 -1
LDAUU: 5.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 13.625800133
b = 14.757200240810649
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77
Nuclei charge
Zr 12.00
O 6.00
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: -1697.53194964 eV
E0: -1697.53194964 eV
dE: 0.000001426612 eV
E-fermi: 0.6273 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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