GENERAL INFO

Title: ss-CdNi-2215
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6982
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: C2H2Cd36Ni12O
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: 568.0000
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
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 = 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
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 = 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
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: -116.94997088 eV
E0: -116.94115398 eV
dE: 0.0001845062 eV
E-fermi: -0.253 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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