GENERAL INFO

Title: /Fe/100/NEB/CO+H_surf_CHO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107922
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CHFe80O
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
O 6.00
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 -651.31796643 0
01 -651.28177881 0.03618762
02 -651.17211679 0.14584964
03 -651.49558896 -0.17762253
04 -651.77411607 -0.45614964
05 -651.98201575 -0.66404932
06 -651.80595858 -0.48799215
07 -651.66063931 -0.34267288

Magnetization

Images :

Structure

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