GENERAL INFO

Title: /Adsorptions CO₂-Sm(subsurf)Ce₂₆O₅₄
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95180
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: CCe26O56Sm
Calculation type: Geometry optimization
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: 663.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 3 3 -1 -1 -1
LDAUU: 5.0 5.5 0.0 0.0 0.0
LDAUJ: 1.0 1.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.608200073
b = 11.60820007374331
c = 22.898399353
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Sm 11.00
Ce 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

Final geometry

Cell parameters:
a = 11.6082000732
b = 11.608200073110298
c = 22.898399353
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Sm 11.00
Ce 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 |

Structure

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