GENERAL INFO

Title: /Fe/100/NEB/CO+CO_COCO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107919
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2Fe80O2
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: 1140.0000
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
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -663.27804444 0
01 -663.20525025 0.07279419
02 -662.83352581 0.44451863
03 -663.45345733 -0.17541289
04 -664.15871256 -0.88066812
05 -664.26031811 -0.98227367
06 -664.27323291 -0.99518847
07 -664.26485392 -0.98680948

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License