GENERAL INFO

Title: /Co/100/NEB/H2O_e_H neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107930
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H10Co72KO5
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: 697.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 10.579432504
b = 10.579432504
c = 22.57518868
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Co 9.00
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 -556.76603461 0
01 -556.79316258 -0.02712797
02 -556.71812852 0.04790609
03 -556.26902583 0.49700878
04 -556.96682423 -0.20078962
05 -557.19933518 -0.43330057
06 -557.37013184 -0.60409723
07 -557.47767092 -0.71163631

Magnetization

Images :

Structure

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