GENERAL INFO

Title: C-PPh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9156
Program: vasp 5.3.5
Author: Ortuño, Manuel
Formula: C18H15PPd100
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: 1092.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.88449955
b = 13.884499549884293
c = 26.802099228
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.000
P 5.000
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 = 13.88449955
b = 13.884499549884293
c = 26.802099228
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.000
P 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -729.16289951 eV
E0: -729.09563407 eV
dE: 0.0001453179 eV
E-fermi: 0.5599 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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