GENERAL INFO

Title: Pd-ar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1398
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: C5H12O5Pd108
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 1142.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1500
LVDW: T
VDW VERSION: D 2

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]

Initial geometry

Cell parameters:
a = 14.47146655
b = 14.471466549725688
c = 27.0
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

Final geometry

Cell parameters:
a = 14.47146655
b = 14.471466549725688
c = 27.0
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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

2 2 1
0 0 0

JOB |

Gibbs energy: -666.93223161 eV
E0: -666.84229473 eV
dE: 0.000005895359 eV
E-fermi: -0.0564 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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