GENERAL INFO

Title: /termination/A1_term/hads hads
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99716
Program: vasp 6.4.2
Author: Benzidi, Hind
Formula: C56H78F7I16N7Sn4
Calculation type: Single point
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 4
NELECT: 554.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.610368340724364
b = 8.459765722362972
c = 44.66771905648292
α = 90.03
β = 104.25
γ = 89.91
Nuclei charge
Sn 14.000
I 7.000
N 5.000
C 4.000
F 7.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -943.11288311 eV
E0: -943.11288311 eV
dE: 0.006260686 eV
E-fermi: -0.1369 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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