GENERAL INFO

Title: ss-CdNi-0000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6985
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: Cd36Ni12
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: 552.0000
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)
Cd 5.219 1.764
Ni 2.683 1.543
Cd 5.219 1.764

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.499384869
b = 10.499384869541027
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cd 12.00
Ni 10.00
Cd 12.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.499384869
b = 10.499384869541027
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cd 12.00
Ni 10.00
Cd 12.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -86.37733326 eV
E0: -86.36907442 eV
E-fermi: -0.3885 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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