GENERAL INFO

Title: /Bulks Ru-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60141
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ru2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 16.0000
ENCUT: 700.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 2.712095682
b = 2.71209568190813
c = 4.287912234
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ru 8.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 2.712095682
b = 2.71209568190813
c = 4.287912234
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ru 8.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -19.63550181 eV
E0: -19.63396922 eV
dE: 0.0007077231 eV
E-fermi: 12.472 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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