GENERAL INFO

Title: /Transition_states/Co/0001 2121-2112+0011
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/71779
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: C2HCo48O2
Calculation type: Improved Dimer Method
Functional: PBE
Shell type: Open shell (ISPIN 2)

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 453.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.482467378
b = 8.482467377895404
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Co 9.00
C 4.00
H 1.00
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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