GENERAL INFO

Title: CH3_on_Pb_of_AuIsland
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23907
Program: vasp 5.4.4
Author: Chuong Nguyën, Huu
Formula: CH3Au8O2Pb136
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: 2011.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 21.4278
b = 21.427799999816234
c = 23.7478
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pb 14.00
Au 11.00
O 6.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 21.4278
b = 21.427799999816234
c = 23.7478
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pb 14.00
Au 11.00
O 6.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -555.92458663 eV
E0: -555.91143730 eV
dE: 0.0001775982 eV
E-fermi: 0.6423 eV

Eigenvalues

Spin alpha

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License