GENERAL INFO

Title: /NEB NEB-6L-red-oxalate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26993
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C2Cu288O128
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: 3944.0000
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 -1858.16611127 0
01 -1858.09147506 0.07463621
02 -1858.38994504 -0.22383377
03 -1858.18128856 -0.01517729
04 -1859.26974005 -1.10362878
05 -1859.75084199 -1.58473072
06 -1860.34244362 -2.17633235
07 -1860.56445592 -2.39834465

Structure

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