GENERAL INFO

Title: Adsorption_of_ClC6H4NO2_on_Lindlar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13
Program: vasp 5.3.3
Author: Almora, Neyvis
Formula: C6H4ClNO2Pb4Pt76
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: 828.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pb 18.160 1.749
Pt 5.367 1.387
C 1.750 1.452
H 0.140 1.001
N 1.230 1.397
O 0.700 1.342
Cl 5.070 1.639

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.220000267
b = 11.220000267018307
c = 38.528499603
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pb 4.000
Pt 10.000
C 4.000
H 1.000
N 5.000
O 6.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.220000267
b = 11.220000267018307
c = 38.528499603
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pb 4.000
Pt 10.000
C 4.000
H 1.000
N 5.000
O 6.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0. 0. 0.

JOB |

Gibbs energy: -530.38919404 eV
E0: -530.38511769 eV
dE: 0.0004961787 eV
E-fermi: 0.0743 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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