GENERAL INFO

Title: /Periodic_Surface LS_Co-H2O_Surface
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36191
Program: vasp 5.4.4
Author: Hegner, Franziska Simone
Formula: C36H8Co6Fe6N36Na6O4
Calculation type: Geometry optimization
Functional: PBEsol+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.02
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
Multiplicity : 22.0000
NELECT: 608.0000
ENCUT: 700.00
EDIFF: 0.1E-06
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 2 -1 -1 2 -1 -1 -1
LDAUU: 4.0 0.0 0.0 6.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 1.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.125
b = 10.125
c = 31.244400024
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Co 17.00
N 5.00
C 4.00
Fe 16.00
O 6.00
H 1.00
Na 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.125
b = 10.125
c = 31.244400024
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Co 17.00
N 5.00
C 4.00
Fe 16.00
O 6.00
H 1.00
Na 9.00
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

JOB |

Gibbs energy: -708.82074571 eV
E0: -708.82074571 eV
dE: 0.000006243732 eV
E-fermi: -3.3363 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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