Title: /1butyne/Pd/100/8H C4H6
Browse item: https://www.iochem-bd.org:443/handle/10/3487
Program: vasp 5.4.4
Author: Navarro-Ruiz, Javier: Cornu, Damien: Institute of Chemical Research of Catalonia
Formula: C4H14Pd40
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 430.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.89
b = 7.89
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
7.890000000 0.000000000 0.000000000
0.000000000 7.890000000 0.000000000
0.000000000 0.000000000 20.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0. 0. 0.

JOB |

Gibbs energy: -298.08508326 eV
E0: -298.01984354 eV
dE: 0.00008328868 eV
E-fermi: 0.3027 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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