GENERAL INFO

Title: /MnN4-H2O MnN4-H2O-clean
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20227
Program: vasp 5.4.4
Author: Prslja, Paulina
Formula: C66H2MnN4O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 307.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 12.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
N 5.000
Mn 15.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 12.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
N 5.000
Mn 15.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -666.99868191 eV
E0: -666.99595252 eV
dE: 0.000320555 eV
E-fermi: -1.4086 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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