GENERAL INFO

Title: /SD_Fe/001/NEB/CO+CO_COCO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108002
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2H14Br32Fe37O16
Calculation type: Nudged Elastic Band
Functional: PBE+U
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: 860.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 12.828968144861264
b = 14.808996720316804
c = 24.286051794319686
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 14.00
Br 7.00
H 1.00
O 6.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -475.85197419 0
01 -475.69621871 0.15575548
02 -475.49667692 0.35529727
03 -475.0888954 0.76307879
04 -475.29414739 0.5578268
05 -475.66088415 0.19109004
06 -475.89546938 -0.04349519
07 -475.93441125 -0.08243706

Magnetization

Images :

Structure

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