GENERAL INFO

Title: ss-OsCu-0111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6767
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: HCu12OOs36
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: 427.0000
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)
Os 5.878 1.504
Cu 2.740 1.562
Os 5.878 1.504
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.491625763
b = 9.491625763273507
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Os 8.00
Cu 11.00
Os 8.00
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 = 9.491625763
b = 9.491625763273507
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Os 8.00
Cu 11.00
Os 8.00
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: -427.50247880 eV
E0: -427.48476826 eV
dE: 0.002341179 eV
E-fermi: 0.7448 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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