GENERAL INFO

Title: /metal-SDC-interface/Ni-Ce₃SmO₇ Ni-Ce₃SmO₇-conf-CoNi
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95102
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ce3Ni128O7Sm
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: 1369.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: -1 -1 3 3
LDAUU: 0.0 0.0 5.5 5.0
LDAUJ: 0.0 0.0 1.0 1.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.901983737
b = 13.901983737
c = 21.950991869
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
O 6.00
Ce 12.00
Sm 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 13.9019837372
b = 13.9019837372
c = 21.9509918687
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
O 6.00
Ce 12.00
Sm 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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