GENERAL INFO

Title: /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Nd-3H2O-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33685
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: H5Au108NdO3
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1222.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500
LDAUL: -1 -1 3 -1 -1
LDAUU: 0.0 0.0 6.76 0.0 0.0
LDAUJ: 0.0 0.0 0.76 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.265013
b = 15.265012709210463
c = 30.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.00
H 1.00
Nd 11.00
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 = 15.265013
b = 15.265012709210463
c = 30.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.00
H 1.00
Nd 11.00
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

2 2 1
0 0 0

JOB |

Gibbs energy: -388.05663343 eV
E0: -388.02242983 eV
dE: -0.003678077 eV
E-fermi: -0.3739 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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