GENERAL INFO

Title: /F2F_20th-September-2019_ETH/au_metal_ads MC2_ads_Au_100
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21099
Program: vasp 5.4.4
Author: Rellán, Marcos
Formula: C9H12Au128N2O2
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: 1478.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 16.45759964
b = 16.45759964
c = 21.171600342
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.000
O 6.000
C 4.000
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 16.45759964
b = 16.45759964
c = 21.171600342
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.000
O 6.000
C 4.000
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -606.82223872 eV
E0: -606.62182848 eV
dE: 0.0001313989 eV
E-fermi: -0.5041 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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