GENERAL INFO

Title: /Fe/100/NEB/CH+CH2_CHCH2 neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107917
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2H3Fe80
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: 1131.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 11.330338539582355
b = 11.330338539582355
c = 20.66516926979118
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 14.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -660.38959109 0
01 -660.34743258 0.04215851
02 -660.14925202 0.24033907
03 -659.63781181 0.75177928
04 -660.72038162 -0.33079053
05 -661.19639874 -0.80680765
06 -660.80428028 -0.41468919
07 -660.68981531 -0.30022422

Magnetization

Images :

Structure

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