GENERAL INFO

Title: /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_TDA_diss_Au100CeO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21143
Program: vasp 5.3.5
Author: Rellán, Marcos
Formula: C7H10Au36Ce54N2O108
Calculation type: Geometry optimization
Functional: PBE+U
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: 1740.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: 3 -1 -1 -1 -1 -1
LDAUU: 5.5 0.0 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 23.158800602
b = 11.579400301029011
c = 26.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ce 12.000
O 6.000
Au 11.000
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 = 23.158800602
b = 11.579400301029011
c = 26.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ce 12.000
O 6.000
Au 11.000
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: -1559.17555276 eV
E0: -1559.06464900 eV
dE: 0.00001404585 eV
E-fermi: 1.1382 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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