GENERAL INFO

Title: /Ni/100/NEB/H2O_e_H neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107932
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H10KNi72O5
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: 769.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 10.509765186
b = 10.509765186
c = 20.254882593
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
O 6.000
H 1.000
K 9.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -446.0385199 0
01 -446.02615821 0.01236169
02 -445.90245802 0.13606188
03 -445.39168181 0.64683809
04 -445.8423178 0.1962021
05 -446.10421002 -0.06569012
06 -446.3850886 -0.3465687
07 -446.43655027 -0.39803037

Magnetization

Images :

Structure

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