GENERAL INFO

Title: /chem_pot/PEAI/scan scan
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99675
Program: vasp 5.4.4
Author: Benzidi, Hind
Formula: C8H11FIN
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: 62.0000
ENCUT: 500.00
EDIFF: 0.1E-03
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 22.39330101
b = 22.39330101
c = 22.39330101
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
F 7.000
N 5.000
I 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.60064060860255
b = 10.480169354346524
c = 5.403379874878883
α = 93.58
β = 129.31
γ = 78.74
Nuclei charge
C 4.000
H 1.000
F 7.000
N 5.000
I 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -166.65062134 eV
E0: -166.65062134 eV
dE: -0.002146159 eV
E-fermi: -2.7265 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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