GENERAL INFO

Title: /Ag/111/Li_3_H2O/NEB/COOH+H2O_e_CO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68803
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH7Ag72LiO5
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: 834.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

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
Li 1.00
O 6.00
H 1.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -261.95494342 0
01 -261.94998764 0.00495578
02 -261.83330875 0.12163467
03 -261.47453708 0.48040634
04 -261.68086245 0.27408097
05 -261.86586904 0.08907438
06 -261.86919013 0.08575329
07 -261.94651938 0.00842404
08 -261.97808845 -0.02314503

Structure

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