GENERAL INFO

Title: /redCO2 Ag(111)(3x3)-CHO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113776
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CHAg45O
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: 506.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.676200205
b = 8.676200205380116
c = 21.445450404
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ag 11.00
C 4.00
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 = 8.676200205158938
b = 8.676200205158937
c = 21.44545040394219
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ag 11.00
C 4.00
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: -137.26272472 eV
E0: -137.26051737 eV
dE: 0.0007160732 eV
E-fermi: 2.7628 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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