GENERAL INFO

Title: /Ag/111/Cs_3_H2O/NEB/H2O_e_H neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68796
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H6Ag72CsO3
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
Cs 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 -234.97792627 0
01 -234.94667402 0.03125225
02 -234.68641557 0.2915107
03 -233.38261735 1.59530892
04 -233.52020907 1.4577172
05 -233.63338725 1.34453902
06 -233.70166882 1.27625745
07 -233.78736245 1.19056382
08 -233.85033939 1.12758688

Structure

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