GENERAL INFO

Title: /HEA-QDs/Bader_charge_calculations/Metal_sites_in_corresponding_pure_metals Ru_(001)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323295
Program: vasp 5.4.1
Author: Zhao, Hao
Formula: Ru80
Calculation type: Single point
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 640.0000
ENCUT: 400.00
EDIFF: 0.1E-03
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.238470415978592
b = 11.23847
c = 19.17617
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ru 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -679.64661535 eV
E0: -678.29428645 eV
E-fermi: 4.0637 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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