GENERAL INFO

Title: /Ag/100/K_3_H2O/NEB/COOH+H2O_e_CO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68806
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: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 842.0000
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 -257.41647079 0
01 -257.35809505 0.05837574
02 -256.93627881 0.48019198
03 -256.87015472 0.54631607
04 -256.7203962 0.69607459
05 -256.54918146 0.86728933
06 -256.59930883 0.81716196
07 -256.66687616 0.74959463
08 -256.68668113 0.72978966

Structure

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