GENERAL INFO

Title: Pd-PPh3-PhBr_Br
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94838
Program: vasp 5.4.4
Author: Ruiz, Andrea
Formula: C120H20BrN128PPd
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1162.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 28.494
b = 28.500000000124274
c = 19.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
N 5.000
C 4.000
Pd 10.000
C 4.000
H 1.000
P 5.000
C 4.000
H 1.000
Br 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 28.494
b = 28.500000000124274
c = 19.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
N 5.000
C 4.000
Pd 10.000
C 4.000
H 1.000
P 5.000
C 4.000
H 1.000
Br 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -2200.85217773 eV
E0: -2200.85217771 eV
dE: 0.00002801743 eV
E-fermi: -2.664 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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