GENERAL INFO

Title: /scan/chem_pot_scan/chem_pot/PEA PEA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99696
Program: vasp 5.4.4
Author: Benzidi, Hind
Formula: C8H11FN
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: 55.0000
ENCUT: 500.00
EDIFF: 0.1E-03
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.340681076
b = 20.340681076
c = 20.340681076
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
F 7.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.679827586937215
b = 12.020104667975401
c = 6.104804487585653
α = 97.87
β = 111.1
γ = 79.71
Nuclei charge
C 4.000
H 1.000
F 7.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -125.62733190 eV
E0: -125.61322716 eV
dE: -1.39444 eV
E-fermi: -1.4264 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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