GENERAL INFO

Title: /Adsorption/ni/4x4 phenol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5684
Program: vasp 5.3.3
Author: Li, Qiang
Formula: C6H6Ni64O
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: 676.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.5E-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
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 = 9.951999664
b = 9.951999664451893
c = 21.094299316
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 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 = 9.951999664
b = 9.951999664451893
c = 21.094299316
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 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

JOB |

Gibbs energy: -418.85952614 eV
E0: -418.83441400 eV
dE: 0.0004074647 eV
E-fermi: 1.244 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License