GENERAL INFO

Title: /Adsorption/niru/4x4/benzene 3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5794
Program: vasp 5.3.3
Author: Li, Qiang
Formula: C6H6Ni63Ru
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 668.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ni 2.626 1.562
Ru 4.168 1.639
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.951999664
b = 9.951999664451893
c = 21.094299316
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Ru 8.00
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 = 9.951999664
b = 9.951999664451893
c = 21.094299316
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Ru 8.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -415.47060076 eV
E0: -415.44171684 eV
dE: 0.00002174364 eV
E-fermi: 1.2833 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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