GENERAL INFO

Title: /nickel-oxygenates Ni(HCO3)2-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36148
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C4H4Ni2O12
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: 112.0000
ENCUT: 600.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 3.34912552903662
b = 8.270179473104815
c = 8.248247070280422
α = 89.92
β = 112.81
γ = 90.0
Nuclei charge
Ni 10.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 3.34912552903662
b = 8.270179473104815
c = 8.248247070280422
α = 89.92
β = 112.81
γ = 90.0
Nuclei charge
Ni 10.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

9 3 4
0 0 0

JOB |

Gibbs energy: -144.45125541 eV
E0: -144.45125541 eV
dE: 0.00003367087 eV
E-fermi: 1.4302 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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