GENERAL INFO

Title: /Adsorption/niru/4x4/phenol 2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5798
Program: vasp 5.3.3
Author: Li, Qiang
Formula: C6H6Ni63ORu
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: 674.0000
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
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
Ru 8.00
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
Ru 8.00
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: -422.03603207 eV
E0: -422.00580293 eV
dE: 0.00004733808 eV
E-fermi: 1.2987 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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