GENERAL INFO

Title: ol-OsNi-0111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7427
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: HNi12OOs36
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: T
IDIPOL: 3
NELECT: 415.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Os 5.878 1.504
Ni 2.683 1.543
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.491625763
b = 9.491625763273507
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Os 8.00
Ni 10.00
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 = 9.491625763
b = 9.491625763273507
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Os 8.00
Ni 10.00
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: -462.21243719 eV
E0: -462.20168764 eV
dE: 0.0001489551 eV
E-fermi: 1.0072 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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