GENERAL INFO

Title: /Ag/110/K_3_H2O/NEB/H2O_e_H neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68808
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H6Ag72KO3
Calculation type: Nudged Elastic Band
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 825.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 11.68509729241423
b = 12.393917301436005
c = 22.303185807758897
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.00
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 -230.64457713 0
01 -230.62717393 0.0174032
02 -230.45666271 0.18791442
03 -229.38863547 1.25594166
04 -229.5482155 1.09636163
05 -229.70808203 0.9364951
06 -229.80061826 0.84395887
07 -229.8424752 0.80210193
08 -229.85692505 0.78765208

Structure

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