GENERAL INFO

Title: /Ag/111/Li_3_H2O/NEB/CO2+H2O_e_COOH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68804
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH6Ag72LiO5
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: 833.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.0500

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 10.532804362
b = 12.733539560584594
c = 23.421493928
α = 90.0
β = 90.0
γ = 82.69
Nuclei charge
Ag 11.000
Li 1.000
O 6.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -258.835568 0
01 -258.81812207 0.01744593
02 -258.7859257 0.0496423
03 -258.75952606 0.07604194
04 -258.69721729 0.13835071
05 -258.59589455 0.23967345
06 -258.2759013 0.5596667
07 -258.31965872 0.51590928
08 -258.3108124 0.5247556

Structure

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