GENERAL INFO

Title: /SD_Ni/001/NEB/H2O_e_H neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108010
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H26Br32KNi37O21
Calculation type: Nudged Elastic Band
Functional: PBE+U
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: 755.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 14.620932817
b = 14.620932816275786
c = 23.966302564
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Br 7.00
H 1.00
O 6.00
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 -430.20125703 0
01 -430.07239112 0.12886591
02 -429.99715864 0.20409839
03 -429.05857095 1.14268608
04 -429.46942212 0.73183491
05 -430.1733254 0.02793163
06 -430.07807984 0.12317719
07 -430.47788557 -0.27662854

Magnetization

Images :

Structure

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