GENERAL INFO

Title: /Ag/100/K_3_H2O/NEB/CO2+H2O_e_COOH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68807
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: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 841.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 12.393917301436005
b = 12.393917301436005
c = 26.76765257945915
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.00
O 6.00
K 9.00
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 -253.93665435 0
01 -253.78092745 0.1557269
02 -253.74963388 0.18702047
03 -253.1280882 0.80856615
04 -253.04761624 0.88903811
05 -253.08230018 0.85435417
06 -253.18390235 0.752752
07 -253.35075398 0.58590037
08 -253.41128727 0.52536708

Structure

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