GENERAL INFO

Title: /Intermediates/Zn/10m11 H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/72625
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: H2OZn72
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: T
IDIPOL: 3
NELECT: 872.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 17.332110977
b = 7.899128708262106
c = 22.990733879
α = 90.0
β = 90.0
γ = 103.17
Nuclei charge
Zn 12.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 17.332110976523182
b = 7.899128708633344
c = 22.99073387923705
α = 90.0
β = 90.0
γ = 103.17
Nuclei charge
Zn 12.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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