GENERAL INFO

Title: ss-CuRu-0111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6903
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: HCu36ORu12
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: 499.0000
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)
Cu 2.740 1.562
Ru 4.168 1.639
Cu 2.740 1.562
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.900280737
b = 8.90028073720212
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.00
Ru 8.00
Cu 11.00
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 = 8.900280737
b = 8.90028073720212
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.00
Ru 8.00
Cu 11.00
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: -240.39407381 eV
E0: -240.38683784 eV
dE: 0.0002763265 eV
E-fermi: 1.355 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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