GENERAL INFO

Title: /Transition_states/Cu/111 2113-2001+0111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/71587
Program: vasp 5.3.3
Author: Morandi, Santiago
Formula: C2HCu36O
Calculation type: Improved Dimer Method
Functional: PBE
Shell type: Closed shell (ISPIN 1)

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 411.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.6986000537
b = 7.698600053791936
c = 21.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.00
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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