GENERAL INFO

Title: /Interstitial_NiOH2 Interstitial_diffusion_in_NiOH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192841
Program: vasp 5.4.1
Author: Elbaz, Yuval
Formula: H17Ni8O16
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: 0.01
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 193.0000
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 = 6.291639328
b = 6.291639328435391
c = 9.308131218
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 -200.636536 0
01 -200.57916696 0.05736904
02 -200.48926879 0.14726721
03 -200.48260641 0.15392959
04 -200.52318185 0.11335415
05 -200.50743988 0.12909612
06 -200.47308317 0.16345283
07 -200.51340526 0.12313074
08 -200.59894081 0.03759519
09 -200.6376716 -0.0011356

Structure

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