GENERAL INFO

Title: /Ag/111/K_3_H2O/GC_DFT/4_1/NEB/H2O_e_H neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95751
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H6Ag72KO3
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: F
IDIPOL: 0
NELECT: 825.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0700

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 10.532804362
b = 12.733539560584594
c = 30.896544548
α = 90.0
β = 90.0
γ = 82.69
Nuclei charge
Ag 11.000
K 9.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -235.84758203 0
01 -235.71344524 0.13413679
02 -235.60075048 0.24683155
03 -234.07389898 1.77368305
04 -234.40674171 1.44084032
05 -234.66220144 1.18538059
06 -234.7285156 1.11906643
07 -234.72877456 1.11880747
08 -234.87093694 0.97664509

Structure

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