GENERAL INFO

Title: ni_constant_potential_oh_2_0_994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/483268
Program: vasp 6.4.2
Author: Brennan-Pollak, Conor
Formula: H2Ni16O2
Calculation type: Single point
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 172.9560
EDIFF:
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 5.013049400289608
b = 5.013050090773081
c = 20.516792
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
Ni 10.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -63.55199528 eV
E0: -63.54793773 eV
dE: 0.000003385908 eV
E-fermi: -9.7195 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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