GENERAL INFO

Title: COOH_on_Pb2Au_100
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22971
Program: vasp 5.4.4
Author: Chuong Nguyën, Huu
Formula: CHAu12O2Pb24
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: 485.0000
ENCUT: 450.00
EDIFF: 0.1E-02
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.4664
b = 9.466399999708026
c = 25.1608
α = 90.0
β = 90.0
γ = 73.56
Nuclei charge
Pb 14.00
Au 11.00
C 4.00
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 = 9.4664
b = 9.466399999708026
c = 25.1608
α = 90.0
β = 90.0
γ = 73.56
Nuclei charge
Pb 14.00
Au 11.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst

3 3 1

JOB |

Gibbs energy: -154.65619587 eV
E0: -154.65187949 eV
dE: 0.00414797 eV
E-fermi: 0.6246 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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