GENERAL INFO

Title: /Pristine-Co-MOF-74 A-OOH-FM
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27640
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C72H19Co18O56
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: F
IDIPOL: 0
Multiplicity : 55.0000
NELECT: 805.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0500
LDAUL: -1 -1 -1 2
LDAUU: 0.0 0.0 0.0 6.3
LDAUJ: 0.0 0.0 0.0 1.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 26.128911522087627
b = 26.128911522558656
c = 6.820591467
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
C 4.000
H 1.000
O 6.000
Co 9.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 26.128911522087627
b = 26.128911522558656
c = 6.820591467
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
C 4.000
H 1.000
O 6.000
Co 9.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1197.08937284 eV
E0: -1197.08933226 eV
dE: 0.0004974332 eV
E-fermi: -1.9868 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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