GENERAL INFO

Title: ss-RuAu-0000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6557
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: Au12Ru36
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 420.0000
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
Au 7.308 1.823
Ru 4.168 1.639

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
Au 11.00
Ru 8.00
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
Au 11.00
Ru 8.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -336.03265103 eV
E0: -336.00580353 eV
E-fermi: 2.4854 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License