GENERAL INFO

Title: /Bulks/Alloys TiNi₃
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69549
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ni12Ti4
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: 168.0000
ENCUT: 700.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.108054605381561
b = 5.108054605381561
c = 8.325334039
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ti 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 = 5.106278380358316
b = 5.106278380358316
c = 8.326246549990525
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ti 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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