GENERAL INFO

Title: /Adsorptions/Ru(0001) Ru-HMMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60121
Program: vasp 5.4.1
Author: Morales-Vidal, Jordi
Formula: C6H8O2Ru64
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: T
IDIPOL: 3
NELECT: 556.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.766400337
b = 10.76640033711547
c = 21.375499725
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.766400337
b = 10.76640033711547
c = 21.375499725
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -682.47633180 eV
E0: -682.42918209 eV
dE: 0.0001992378 eV
E-fermi: 2.8456 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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