GENERAL INFO

Title: /F2F_20th-September-2019_ETH/au_metal_ads DMC_diss_Au_111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21105
Program: vasp 5.4.4
Author: Rellán, Marcos
Formula: C3H6Au64O3
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 740.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.637399673
b = 11.637399673413922
c = 22.126399994
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.637399673
b = 11.637399673413922
c = 22.126399994
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -290.81987143 eV
E0: -290.81085824 eV
dE: 0.00006718119 eV
E-fermi: -0.0546 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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