GENERAL INFO

Title: /Fe/100/NEB/CO+CO_COCO_K neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107920
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2H10Fe80KO7
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: 1189.0000
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 14.00
C 4.00
O 6.00
H 1.00
K 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -740.07695999 0
01 -740.16078343 -0.08382344
02 -740.12612294 -0.04916295
03 -741.23646137 -1.15950138
04 -741.39837153 -1.32141154
05 -741.35068399 -1.273724
06 -741.38646303 -1.30950304
07 -741.24247883 -1.16551884

Magnetization

Images :

Structure

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