GENERAL INFO

Title: /Intermediates/Pd/110 C4H9NO_8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/74855
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: C4H9NOPd72
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: T
IDIPOL: 3
NELECT: 756.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.815902807
b = 11.140140001
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pd 10.000
H 1.000
C 4.000
N 5.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.815902807
b = 11.140140001
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pd 10.000
H 1.000
C 4.000
N 5.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -439.71273655 eV
E0: -439.65561581 eV
dE: 0.0000421558 eV
E-fermi: 1.4048 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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