GENERAL INFO

Title: D
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8778
Program: vasp 5.3.5
Author: Ortuño, Manuel
Formula: C20H16Au64N2
Calculation type: Frequencies
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: 810.0000
ENCUT: 450.00
EDIFF: 0.1E-06
POTIM: 0.0150
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.673600197
b = 11.673600196555121
c = 22.148700714
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.000
N 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -455.90010678 eV
E0: -455.89273920 eV
dE: 0.00003372908 eV
E-fermi: 2.2043 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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