Title: /CO2-protonation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-NEB-CO2-prot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32177
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CH5Au108MgO5
Calculation type: Nudged Elastic Band
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1237.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 15.265013
b = 15.265012709210463
c = 30.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.00
C 4.00
O 6.00
Mg 10.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -405.74598046 0
01 -405.7130337 0.03294676
02 -405.39111608 0.35486438
03 -405.19931294 0.54666752
04 -405.21934858 0.52663188
05 -405.10953578 0.63644468

Structure

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