GENERAL INFO

Title: /Ag/111/K_3_H2O/NEB/CO2+H2O_e_COOH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68801
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH6Ag72KO5
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: 841.0000
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
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 -257.89910877 0
01 -257.84865951 0.05044926
02 -257.71116519 0.18794358
03 -257.28071484 0.61839393
04 -257.18716822 0.71194055
05 -257.09500148 0.80410729
06 -257.05670597 0.8424028
07 -257.07432807 0.8247807
08 -257.08093434 0.81817443

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License