GENERAL INFO

Title: /Ag/111/K_3_H2O/NEB/COOH+H2O_e_CO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68800
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH7Ag72KO5
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: 842.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

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 -261.14171478 0
01 -261.12563806 0.01607672
02 -260.82923582 0.31247896
03 -260.63616748 0.5055473
04 -260.67343331 0.46828147
05 -260.73418707 0.40752771
06 -260.82864896 0.31306582
07 -260.85928426 0.28243052
08 -260.86999916 0.27171562

Structure

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