Title: /AIMD Au(111)-3sqrt3x3sqrt3-Nd-AIMD-it-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32165
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: H138Au108Nd2O72
Calculation type: Ab-Initio Molecular Dynamics
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 302.3 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1780.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-04
POTIM: 1.0000
LDAUL: -1 -1 -1 3
LDAUU: 0.0 0.0 0.0 6.76
LDAUJ: 0.0 0.0 0.0 0.76

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