GENERAL INFO

Title: /Li2O/111/adatom/NEB NEB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/61387
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: Li42O21
Calculation type: Nudged Elastic Band
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 252.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 8.325496691
b = 8.325496690291628
c = 22.065586162
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.00
Li 3.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -316.04405793 0
01 -315.56607573 0.4779822
02 -314.4326629 1.61139503
03 -313.62420699 2.41985094
04 -313.31443131 2.72962662
05 -313.49329976 2.55075817
06 -313.96716481 2.07689312
07 -314.18358491 1.86047302

Magnetization

Images :

Structure

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