GENERAL INFO

Title: /Bulks/Alloys CeNi₅
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69535
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: CeNi5
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: 62.0000
ENCUT: 700.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.841253420971426
b = 4.841253420971426
c = 3.95419173
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 = 4.890121598509145
b = 4.890121598509145
c = 3.994945809070441
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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