GENERAL INFO

Title: /termination/A_term/H_DOWN H_DOWN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99736
Program: vasp 6.4.2
Author: Benzidi, Hind
Formula: C64H90F8I16N8Sn4
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: 610.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.45812225
b = 8.319664
c = 64.49797058331282
α = 90.0
β = 100.47
γ = 90.0
Nuclei charge
Sn 14.000
I 7.000
N 5.000
C 4.000
F 7.000
H 1.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1072.70811428 eV
E0: -1072.70811428 eV
dE: 0.0008748391 eV
E-fermi: -0.8546 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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