GENERAL INFO

Title: /Fe/100/NEB/CO+CH2_CH2CO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107918
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2H2Fe80O
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: 1136.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 11.33033854
b = 11.33033854
c = 20.66516927
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 14.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -664.28988703 0
01 -664.16247745 0.12740958
02 -663.11173273 1.1781543
03 -664.22203427 0.06785276
04 -664.34465893 -0.0547719
05 -664.59656949 -0.30668246
06 -664.87604444 -0.58615741
07 -665.04539883 -0.7555118

Magnetization

Images :

Structure

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