Title: CH_on_O_of_AuIsland
Browse item: https://www.iochem-bd.org:443/handle/10/219918
Program: vasp 5.4.4
Author: Chuong Nguyën, Huu: Institute of Chemical Research of Catalonia
Formula: CHAu8Pb136O2
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: 2009.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 21.4278
b = 21.427799999816234
c = 23.7478
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
21.427800000 0.000000000 0.000000000
-10.713900000 18.557019147 0.000000000
0.000000000 0.000000000 23.747800000
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -547.90788758 eV
E0: -547.89327976 eV
dE: 0.0008377297 eV
E-fermi: 1.1855 eV

Eigenvalues

Spin alpha

Kpoint

DOS

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

Structure

{ }


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