GENERAL INFO

Title: /SD_Co/001/adsorption/OH SD_Co_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107981
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H17Br32Co38O17
Calculation type: Geometry optimization
Functional: PBE+U
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: 685.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: -1 2 -1 -1
LDAUU: 0 3.52 0 0
LDAUJ: 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.753118434
b = 14.75311843410003
c = 24.076574381
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Br 7.00
Co 9.00
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 = 14.753118434484097
b = 14.753118434484097
c = 24.07657438131446
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Br 7.00
Co 9.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0.0 0.0 0.0

JOB |

Gibbs energy: -439.94044430 eV
E0: -439.94044430 eV
dE: 0.00008887201 eV
E-fermi: -0.8088 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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