GENERAL INFO

Title: /BM_dataset/polyurethanes/metal_surfaces au-sur
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/46311
Program: vasp 5.3.2
Author: Morandi, Santiago
Formula: Au48
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 528.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-02
POTIM: 0.2500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Au 7.308 1.823

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.180235717
b = 10.180235717738707
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.180235717
b = 10.180235717738707
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -150.77447690 eV
E0: -150.76413218 eV
dE: 0.00139014 eV
E-fermi: 1.3548 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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