GENERAL INFO

Title: /Bulks/Alloys CeNi₃
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69538
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ce6Ni18
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 252.0000
ENCUT: 700.00
EDIFF: 0.1E-06
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.951348012545962
b = 4.951348012545962
c = 16.499958639
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.00
Ni 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 4.942516608001365
b = 4.942516608001365
c = 16.561068238275052
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.00
Ni 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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