GENERAL INFO

Title: ss-RuNi-2215
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6530
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: C2H2Ni12ORu36
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: 424.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ru 4.168 1.639
Ni 2.683 1.543
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 = 9.394975031
b = 9.394975030086195
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
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 = 9.394975031
b = 9.394975030086195
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
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: -405.07457056 eV
E0: -405.05942782 eV
dE: 0.2733508 eV
E-fermi: 2.047 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License