GENERAL INFO

Title: /NEB NEB-4R-red-glyoxylate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26995
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C2Cu288O130
Calculation type: Nudged Elastic Band
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 3956.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 21.114392379
b = 21.114392379021456
c = 23.685899735
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.00
O 6.00
C 4.00
O 6.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -1872.13000943 0
01 -1872.63712481 -0.50711538
02 -1873.00317777 -0.87316834
03 -1872.8617318 -0.73172237
04 -1872.50366946 -0.37366003
05 -1873.06428103 -0.9342716
06 -1873.41655367 -1.28654424
07 -1873.46871178 -1.33870235

Magnetization

Images :

Structure

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