GENERAL INFO

Title: /ni111/h top
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13041
Program: vasp 5.4.4
Author: Li, Qiang
Formula: HNi36
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 361.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.47540021
b = 7.475400197896619
c = 21.10370064
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.47540021
b = 7.475400197896619
c = 21.10370064
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -191.46987517 eV
E0: -191.46017391 eV
dE: 0.00001268403 eV
E-fermi: 0.5246 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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