GENERAL INFO

Title: h_23_co_ni3p2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100386
Program: vasp 5.4.4
Author: Naeem, Muhammad Saad
Formula: H23CoNi83P44
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1082.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.695250227
b = 11.695250226578766
c = 25.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Co 9.000
H 1.000
Ni 10.000
P 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.695250227
b = 11.695250226578766
c = 25.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Co 9.000
H 1.000
Ni 10.000
P 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -859.77519739 eV
E0: -859.73672230 eV
dE: 0.0006940141 eV
E-fermi: 3.1294 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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