GENERAL INFO

Title: /Ag/111/Ba_3_H2O/NEB/H2O_e_H neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95710
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H6Ag72BaO3
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: 826.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.0700

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 10.5328043616
b = 12.733539560821145
c = 23.4214939285
α = 90.0
β = 90.0
γ = 82.69
Nuclei charge
Ag 11.00
Ba 10.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -236.71478888 0
01 -236.69042212 0.02436676
02 -236.59981856 0.11497032
03 -235.81407425 0.90071463
04 -236.15203856 0.56275032
05 -236.12422199 0.59056689
06 -236.07148285 0.64330603
07 -236.30036935 0.41441953
08 -236.39851526 0.31627362

Structure

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