GENERAL INFO

Title: /Ag/111/K_3_H2O/NEB/H2O_e_H neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68799
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: 0.0700

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
K 9.00
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 -235.10851542 0
01 -235.05207483 0.05644059
02 -234.74179801 0.36671741
03 -233.49672213 1.61179329
04 -233.66948005 1.43903537
05 -233.88820942 1.220306
06 -234.05097991 1.05753551
07 -234.11477471 0.99374071
08 -234.18073011 0.92778531

Structure

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