GENERAL INFO

Title: /Vacancy_NiOH2 Vacancy_diffusion_in_b-NiOH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192838
Program: vasp 5.3.3
Author: Elbaz, Yuval
Formula: H15Ni8O16
Calculation type: Nudged Elastic Band
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 191.0000
ENCUT: 700.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 6.224433174
b = 6.2244331741363075
c = 9.255620989
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
H 1.000
O 6.000
Ni 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -194.33978439 0
01 -194.35231994 -0.01253555
02 -194.28096564 0.05881875
03 -194.16746107 0.17232332
04 -193.90667688 0.43310751
05 -193.63523672 0.70454767
06 -194.03505695 0.30472744
07 -194.23285225 0.10693214
08 -194.34230846 -0.00252407
09 -194.33814999 0.0016344

Structure

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