GENERAL INFO

Title: /1butyne/Ni/100/1H C4H7T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10614
Program: vasp 5.4.4
Author: Navarro-Ruiz, Javier: Cornu, Damien
Formula: C4H7Ni40
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 423.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.03
b = 7.03
c = 17.820025
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
C 4.000
Ni 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.03
b = 7.03
c = 17.820025
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
C 4.000
Ni 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0. 0. 0.

JOB |

Gibbs energy: -277.88871518 eV
E0: -277.87562133 eV
dE: 0.0001087289 eV
E-fermi: 0.6423 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Structure

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