GENERAL INFO

Title: /scan/chem_pot_scan/SnI2 SnI2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99684
Program: vasp 5.4.4
Author: Benzidi, Hind
Formula: I12Sn6
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 168.0000
ENCUT: 500.00
EDIFF: 0.1E-03
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.552135467
b = 4.491083145
c = 11.10183334363212
α = 90.0
β = 91.83
γ = 90.0
Nuclei charge
Sn 14.000
I 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 13.778244145819968
b = 4.362234118
c = 10.371970831707921
α = 90.0
β = 92.33
γ = 90.0
Nuclei charge
Sn 14.000
I 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -651.78006885 eV
E0: -651.78006881 eV
dE: 0.0004719295 eV
E-fermi: 5.5857 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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