GENERAL INFO

Title: /RWGS_on_Ni/Energy_profiles/H2O-form H2O-ts
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1392
Program: vasp 5.3.5
Author: Strugovshchikov, Evgenii
Formula: H2Ni32O
Calculation type: Improved Dimer Method
Functional: PBE
Shell type: Open shell (ISPIN 2)

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 328.0000
ENCUT: 430.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-04
POTIM: 0.4000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.11184692
b = 7.11184692
c = 22.11846924
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -183.22002862 eV
E0: -183.20789036 eV
dE: 0.000708929 eV
E-fermi: -0.3772 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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