GENERAL INFO

Title: /Adsorptions/FA FA-Ag(211)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116285
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C5H6Ag84O2
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: 962.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.218000412
b = 8.706599951
c = 25.891399384
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.00
O 6.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.218
b = 8.7066
c = 25.891399
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.00
O 6.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -327.10803695 eV
E0: -327.08063641 eV
dE: 0.00008081438 eV
E-fermi: 1.6971 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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