GENERAL INFO

Title: /Grand_Canonical Au100_U-0_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96141
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: H2Au72O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 800.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.0700

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.470612687
b = 12.470612687
c = 31.235306344
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.4706126873
b = 12.4706126873
c = 31.2353063436
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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