GENERAL INFO

Title: /SD_Fe/001/NEB/H2O_e_H neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108005
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H24Br32Fe37KO19
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: 889.0000
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 = 12.828968144861264
b = 14.808996720316804
c = 24.286051794319686
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 14.00
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 -519.85047902 0
01 -519.72662265 0.12385637
02 -519.70430479 0.14617423
03 -519.30519359 0.54528543
04 -519.8878158 -0.03733678
05 -520.43775623 -0.58727721
06 -520.72657471 -0.87609569
07 -520.78763677 -0.93715775

Magnetization

Images :

Structure

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