GENERAL INFO

Title: /Profiles/t-ZnZrOx t-ZnZrOx-r06a06c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53073
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: CH4O33ZnZr15
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: 398.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.5E-01
POTIM: 0.0170

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 6.398499966
b = 7.242800236
c = 25.784200668
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zn 12.00
Zr 12.00
O 6.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 6.398499966
b = 7.242800236
c = 25.784200668
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zn 12.00
Zr 12.00
O 6.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -470.35856821 eV
E0: -470.35856821 eV
dE: 0.0001341623 eV
E-fermi: 0.4193 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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