GENERAL INFO

Title: Mn-MOF-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20675
Program: vasp 5.2.12
Author: Jover Modrego, Jesús
Formula: C48H24MnO26Zn7
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
Multiplicity : 5.0000
NELECT: 463.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.0800
LDAUL: -1 -1 -1 -1 -1 -1 -1 -1 2
LDAUU: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.5
LDAUJ: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342
Zn 10.800 1.562
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342
Zn 10.800 1.562
Mn 10.800 1.562

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 18.483771260216354
b = 18.483771260216354
c = 18.483771260216354
α = 60.0
β = 60.0
γ = 60.0
Nuclei charge
C 4.000
H 1.000
O 6.000
Zn 12.000
C 4.000
H 1.000
O 6.000
Zn 12.000
Mn 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 18.483771260216354
b = 18.483771260216354
c = 18.483771260216354
α = 60.0
β = 60.0
γ = 60.0
Nuclei charge
C 4.000
H 1.000
O 6.000
Zn 12.000
C 4.000
H 1.000
O 6.000
Zn 12.000
Mn 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -732.635189 eV
E0: -732.635189 eV
E-fermi: -4.9721 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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