GENERAL INFO

Title: Ru_hcp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/373653
Program: vasp 5.4.4
Author: Cai, Wenwei
Formula: CORu64
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: 0
LDIPOL: T
IDIPOL: 3
NELECT: 906.0000
ENCUT: 400.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.7044
b = 10.704399999766048
c = 16.4503
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ru 14.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.7044
b = 10.704399999766048
c = 16.4503
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ru 14.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -599.85179265 eV
E0: -599.54983238 eV
dE: 0.0001619714 eV
E-fermi: 4.5933 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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