GENERAL INFO

Title: Pd-1-09-O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5555
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: C2H6O2Pd48
Calculation type: Improved Dimer Method
Functional: PBE
Shell type: Closed shell (ISPIN 1)

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 506.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.5000

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pd 5.510 1.690
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.647644366
b = 9.647644366317126
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -293.89923508 eV
E0: -293.86303802 eV
dE: 0.0008603436 eV
E-fermi: 1.7706 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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