GENERAL INFO

Title: /Ni_110 ni-CH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87418
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: CH2Ni84
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: 846.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.554
b = 9.950406625
c = 17.462804969
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 = 10.554
b = 9.950406625
c = 17.462804969
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 = 10.553999999999998
b = 9.950406624857097
c = 17.46280496864282
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: -452.47851984 eV
E0: -452.48102119 eV
dE: -0.0006855052 eV
E-fermi: 2.5474 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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