GENERAL INFO

Title: defect-L_(L-1)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9793
Program: vasp 5.3.5
Author: Ortuño, Manuel
Formula: C286H96Cl24NO190Ru48
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: F
IDIPOL: 0
Multiplicity : 73.0000
NELECT: 2937.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 26.81615011953157
b = 26.824853988979715
c = 26.91458226111697
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ru 8.000
Cl 7.000
O 6.000
N 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 26.81615011953157
b = 26.824853988979715
c = 26.91458226111697
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ru 8.000
Cl 7.000
O 6.000
N 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -4761.32434732 eV
E0: -4761.32434732 eV
dE: 0.0004418112 eV
E-fermi: -2.6871 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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