GENERAL INFO

Title: /Ni_211 Ni-COH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87451
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: CHNi120O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 1211.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.18670948
b = 9.95040662
c = 20.0535224
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 12.18670948
b = 9.95040662
c = 20.0535224
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.18670948
b = 9.95040662
c = 20.0535224
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -652.97764194 eV
E0: -652.98496614 eV
dE: 0.0003303548 eV
E-fermi: 2.9598 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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