GENERAL INFO

Title: /Deacon/VI final
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5209
Program: vasp 5.3.3
Author: Higham, Michael
Formula: H2O81Ru40
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 2
LDIPOL: T
IDIPOL: 3
NELECT: 808.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.475199699
b = 6.39260006
c = 30.269300461
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ru 8.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.475199699
b = 6.39260006
c = 30.269300461
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ru 8.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -894.33674174 eV
E0: -894.33255620 eV
dE: 0.00003385557 eV
E-fermi: 0.9666 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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