GENERAL INFO

Title: /Intermediates/Ni/110 C4H6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/75882
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: C4H6Ni72
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 742.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.554722706
b = 9.951087999
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.554722706
b = 9.951087999
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -427.62357483 eV
E0: -427.59405398 eV
dE: 0.00009675473 eV
E-fermi: 1.1002 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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