GENERAL INFO

Title: /Fe/100/NEB/CO+H2O_e_COH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107921
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH10Fe80KO6
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: 1179.0000
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 -724.25204682 0
01 -724.37060638 -0.11855956
02 -724.40380682 -0.15176
03 -724.29271488 -0.04066806
04 -724.22461729 0.02742953
05 -724.11660881 0.13543801
06 -723.99845056 0.25359626
07 -723.99227725 0.25976957

Magnetization

Images :

Structure

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