GENERAL INFO

Title: Pt305Ni100OH-2273_3315m152_78
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315105
Program: vasp 5.4.1
Author: Bruix, Albert
Formula: HNi100OPt305
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: F
IDIPOL: 0
NELECT: 4057.0000
ENCUT: 415.00
EDIFF: 0.2E-04
EDIFFG: -.2E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 30.0
b = 30.0
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.000
Ni 10.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 30.0
b = 30.0
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.000
Ni 10.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -2273.33180690 eV
E0: -2273.33145597 eV
dE: 0.00005005969 eV
E-fermi: -2.7365 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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