GENERAL INFO

Title: Au-111-3x3-CO2-el-06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/40173
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CH6Au36O5
Calculation type: Geometry optimization
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: 436.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.813250303
b = 8.813250302982484
c = 19.195999146
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.00
C 4.00
O 6.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.813250303
b = 8.813250302982484
c = 19.195999146
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.00
C 4.00
O 6.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

4 4 1
0 0 0

JOB |

Gibbs energy: -180.35257590 eV
E0: -180.34574366 eV
dE: 0.0006319276 eV
E-fermi: 2.1194 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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