GENERAL INFO

Title: Adsorption_of_nitrobenzene_on_PtNP-_N(CH3)3CH2OH_H2PO4_+_H3O+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2001
Program: vasp 5.3.3
Author: Almora, Neyvis
Formula: C166H520N33O163P32Pt178
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 2
LDIPOL: F
IDIPOL: 3
NELECT: 4267.0000
ENCUT: 450.00
EDIFF: 0.1E-02
EDIFFG: 0.2E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pt 5.367 1.387
P 7.840 1.705
O 0.700 1.342
H 0.140 1.001
C 1.750 1.452
N 1.230 1.397
H 0.140 1.001
O 0.700 1.342
C 1.750 1.452
N 1.230 1.397

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 40.0
b = 30.0
c = 40.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.000
P 5.000
O 6.000
H 1.000
C 4.000
N 5.000
H 1.000
O 6.000
C 4.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 40.0
b = 30.0
c = 40.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.000
P 5.000
O 6.000
H 1.000
C 4.000
N 5.000
H 1.000
O 6.000
C 4.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -5859.91653481 eV
E0: -5859.87531054 eV
E-fermi: -0.5017 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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