GENERAL INFO

Title: /NiCo2P2/opt H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2031
Program: vasp 5.3.3
Author: Li, Qiang
Formula: H2Co40Ni20OP32
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 728.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.53533279039639
b = 11.338111415177577
c = 21.7
α = 90.0
β = 90.0
γ = 118.09
Nuclei charge
Co 9.00
Ni 10.00
P 5.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.53533279039639
b = 11.338111415177577
c = 21.7
α = 90.0
β = 90.0
γ = 118.09
Nuclei charge
Co 9.00
Ni 10.00
P 5.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -601.90323269 eV
E0: -601.89560068 eV
dE: 0.00000896259 eV
E-fermi: 1.7663 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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