Title: /AIMD Au(111)-3sqrt3x3sqrt3-Cs-H2O-AIMD-it-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32146
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: H144Au108Cs2O73
Calculation type: Ab-Initio Molecular Dynamics
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 300.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1788.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-04
POTIM: 1.0000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.265012516
b = 15.265012516049008
c = 30.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: 50697.08176441 eV
E0: 50697.16430741 eV
dE: -241584.3 eV
E-fermi: 47.0301 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }

Molecular dynamics



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