GENERAL INFO

Title: /Au25_clusters/Au25-charged Au23Cu2s_SH-tc_charged
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69996
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: C16H50Au23Cu2S18
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 498.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 30.0
b = 30.0
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.00
S 6.00
C 4.00
H 1.00
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 30.0
b = 30.0
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.00
S 6.00
C 4.00
H 1.00
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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