GENERAL INFO

Title: /Adsorptions/Functionals/PBEsol Ni(111)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95211
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ni64
Calculation type: Geometry optimization
Functional: PBEsol
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: 640.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.829999924
b = 9.829999923668225
c = 21.019699097
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 = 9.8299999236
b = 9.829999923841429
c = 21.0196990967
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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