GENERAL INFO

Title: /NiCo2P2/opt H_top
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2033
Program: vasp 5.3.3
Author: Li, Qiang
Formula: HCo40Ni20P32
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: 721.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-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
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
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -590.03477839 eV
E0: -590.02473509 eV
E-fermi: 1.6582 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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