GENERAL INFO

Title: /1butene/Pd/111/1H C4H9NT+H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10433
Program: vasp 5.4.4
Author: Navarro-Ruiz, Javier: Cornu, Damien
Formula: C4H10Pd45
Calculation type: Geometry optimization
Functional: N/A
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: 476.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-03
POTIM: 0.1500
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.379213000000059
b = 8.379215203432658
c = 22.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.000
Pd 10.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.379213000000059
b = 8.379215203432658
c = 22.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.000
Pd 10.000
C 4.000
H 1.000
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: -298.61859356 eV
E0: -298.53529426 eV
dE: 0.0001368306 eV
E-fermi: 2.7652 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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