GENERAL INFO

Title: /featurization ZIF-CHO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438877
Program: vasp 5.4.4
Author: Le, Hiep
Formula: C96H72N48O24Zn12
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 984.0000
ENCUT: 600.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 17.159028376950452
b = 17.155305907690806
c = 17.129474339344835
α = 89.98
β = 90.02
γ = 89.99
Nuclei charge
H 1.000
C 4.000
Zn 12.000
N 5.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 17.15831148304008
b = 17.154509761090857
c = 17.128926332919807
α = 89.98
β = 90.02
γ = 89.99
Nuclei charge
H 1.000
C 4.000
Zn 12.000
N 5.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1725.10682045 eV
E0: -1725.10682045 eV
dE: 0.0004400577 eV
E-fermi: -2.9451 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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