GENERAL INFO

Title: Bi-UiO-66-CN_h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59175
Program: vasp 5.4.4
Author: Naeem, Muhammad Saad
Formula: C16H13Bi200NO32Zr6
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1346.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 22.913
b = 22.91299999978833
c = 39.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Bi 5.000
C 4.000
H 1.000
N 5.000
O 6.000
Zr 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 22.913
b = 22.91299999978833
c = 39.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Bi 5.000
C 4.000
H 1.000
N 5.000
O 6.000
Zr 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1324.08077778 eV
E0: -1324.05925939 eV
dE: 0.00001285165 eV
E-fermi: -0.3376 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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