GENERAL INFO

Title: /Molecules 2-butyne
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10739
Program: vasp 5.3.5
Author: Navarro-Ruiz, Javier: Cornu, Damien
Formula: C4H6
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 22.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.0
b = 21.0
c = 22.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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 = 20.0
b = 21.0
c = 22.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst Pack

1 1 1
0 0 0

JOB |

Gibbs energy: -56.69430167 eV
E0: -56.69430167 eV
dE: 0.000009566272 eV
E-fermi: -5.7249 eV

Eigenvalues

Spin alpha

Kpoint

DOS

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

Structure

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