GENERAL INFO

Title: /Defects_222/2Ii_out/vsn/H2O_OH H2O_OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99593
Program: vasp 5.4.4
Author: Benzidi, Hind
Formula: C248H344F31I65N31O2Sn15
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 2385.0000
ENCUT: 500.00
EDIFF: 0.1E-07
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 17.061752319
b = 16.695102692
c = 43.98341369644247
α = 90.0
β = 104.35
γ = 90.0
Nuclei charge
Sn 14.000
I 7.000
N 5.000
C 4.000
F 7.000
H 1.000
O 6.000
H 1.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 17.061752319
b = 16.695102692
c = 43.98341369644247
α = 90.0
β = 104.35
γ = 90.0
Nuclei charge
Sn 14.000
I 7.000
N 5.000
C 4.000
F 7.000
H 1.000
O 6.000
H 1.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -4098.75150684 eV
E0: -4098.71672141 eV
dE: 0.004568486 eV
E-fermi: -0.0295 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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