GENERAL INFO

Title: CH2_on_Au_111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22926
Program: vasp 5.4.4
Author: Chuong Nguyën, Huu
Formula: CH2Au36
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: 402.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.8485
b = 8.848500000531216
c = 22.2249
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.00
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 = 8.8485
b = 8.848500000531216
c = 22.2249
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.00
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 - Monkhorst

3 3 1

JOB |

Gibbs energy: -130.11259031 eV
E0: -130.10830374 eV
dE: 0.0001181355 eV
E-fermi: -0.8608 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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