GENERAL INFO

Title: /surface_coverage/au/h/1 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313241
Program: vasp 5.4.4
Author: Ciotti, Anna
Formula: HAu16
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 177.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.979400023518747
b = 5.97939897583227
c = 24.471748
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
Au 11.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.979400023518747
b = 5.97939897583227
c = 24.471748
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
Au 11.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

7 7 1
0 0 0

JOB |

Gibbs energy: -26.32974520 eV
E0: -26.33319456 eV
E-fermi: -1.4239 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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