GENERAL INFO

Title: /Ag/110/K_3_H2O/NEB/CO2+H2O_e_COOH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68810
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: 0.5000

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 11.68509729241423
b = 12.393917301436005
c = 22.303185807758897
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.00
C 4.00
O 6.00
K 9.00
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 -253.8467505 0
01 -253.82803017 0.01872033
02 -253.78561572 0.06113478
03 -253.7168809 0.1298696
04 -253.11207027 0.73468023
05 -252.86347172 0.98327878
06 -253.04009541 0.80665509
07 -253.19086366 0.65588684
08 -253.22468611 0.62206439

Structure

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