GENERAL INFO

Title: /Transition_states/Zn/0001 2021-1011+1011
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/70500
Program: vasp 5.3.3
Author: Morandi, Santiago
Formula: C2O2Zn48
Calculation type: Improved Dimer Method
Functional: PBE
Shell type: Closed shell (ISPIN 1)

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 596.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.40530916470017
b = 9.405309164700176
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Zn 12.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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