GENERAL INFO

Title: /featurization ZIF-Ethynyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438882
Program: vasp 5.4.4
Author: Le, Hiep
Formula: C120H72N48Zn12
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: 936.0000
ENCUT: 600.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 17.056802742070175
b = 17.056802448069625
c = 17.056802448069625
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
C 4.000
Zn 12.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 16.940217282139248
b = 16.953796293481965
c = 16.936500797090492
α = 90.04
β = 90.03
γ = 89.99
Nuclei charge
H 1.000
C 4.000
Zn 12.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1739.35227228 eV
E0: -1739.35227228 eV
dE: 0.0001817314 eV
E-fermi: -2.1109 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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