GENERAL INFO

Title: /Au_proj_VASP/oda_flip/Auoda_flip Auoda_flip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113862
Program: vasp 6.4.2
Author: Benzidi, Hind
Formula: C54H117Au64N3
Calculation type: Single point
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 1052.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.798185349
b = 11.798185348064651
c = 48.263206482
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.000
C 4.000
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1086.84326063 eV
E0: -1086.77767083 eV
dE: -4.074536E-10 eV
E-fermi: -1.4732 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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