GENERAL INFO

Title: pyridine-on-Au(111)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5641
Program: vasp 5.3.3
Author: Shahrokhi, Masoud
Formula: C5H5Au80N
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: 910.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: 0.1E-02
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Au 7.308 1.823
N 1.230 1.397
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.829199791
b = 11.829199791728417
c = 21.658500671
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.00
N 5.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.829199791
b = 11.829199791728417
c = 21.658500671
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.00
N 5.00
C 4.00
H 1.00
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: -324.95231847 eV
E0: -324.94436048 eV
dE: 0.0007126036 eV
E-fermi: 2.4534 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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