GENERAL INFO

Title: /BM_dataset/biomass/metal_surfaces ni-0000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/46278
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: Ni84
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: 840.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-02
POTIM: 0.2500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 17.415999413
b = 9.951999664451893
c = 21.094299316
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 = 17.415999413
b = 9.951999664451893
c = 21.094299316
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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -429.54621122 eV
E0: -429.51813188 eV
dE: 0.00003531869 eV
E-fermi: -0.778 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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