GENERAL INFO

Title: /Ag/111/Cs_3_H2O/NEB/CO2+H2O_e_COOH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68798
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH6Ag72CsO5
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
Cs 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 -257.75193091 0
01 -257.74405852 0.00787239
02 -257.72418526 0.02774565
03 -257.69465248 0.05727843
04 -257.65995568 0.09197523
05 -257.59151344 0.16041747
06 -257.32905087 0.42288004
07 -257.16476367 0.58716724
08 -257.18714067 0.56479024

Structure

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