GENERAL INFO

Title: /Ni/111/adsorption/slab wrong_vdw
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94830
Program: vasp 5.3.3
Author: Seemakurthi, Ranga Rohit
Formula: Ni48
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: T
IDIPOL: 3
NELECT: 480.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.5E-02
POTIM: 0.2500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ni 2.565 1.349

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.617895155
b = 8.617895155786215
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
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 = 8.61789515514497
b = 8.617895155144968
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -254.04098018 eV
E0: -254.01272913 eV
dE: 0.00009952496 eV
E-fermi: 0.8725 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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