GENERAL INFO

Title: /Bulks Ni-hcp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96358
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ni2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 20.0000
ENCUT: 800.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 2.712095682
b = 2.71209568190813
c = 4.287912234
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 2.5081066052265597
b = 2.5081066051449192
c = 3.965398813393153
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
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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