GENERAL INFO

Title: /Bulk NiBr2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100064
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: Br6Ni3
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: 72.0000
ENCUT: 650.00
EDIFF: 0.1E-06
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 3.6657130600481596
b = 3.6657130600481596
c = 19.607322635
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Br 7.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 3.6552332042146585
b = 3.6552332042146585
c = 18.388319855122408
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Br 7.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -31.12491862 eV
E0: -31.12491862 eV
dE: 0.00008550998 eV
E-fermi: 2.1642 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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