GENERAL INFO

Title: /Surface/References/Molecules/Frequency_calculations HCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477159
Program: vasp 6.4.3
Author: Mates Torres, Eric
Formula: CHN
Calculation type: Single point
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
NELECT: 10.0000
EDIFF:
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.0
b = 15.0
c = 17.245207
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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: -19.70237568 eV
E0: -19.70237568 eV
dE: 0.0002363982 eV
E-fermi: -8.6831 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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