GENERAL INFO

Title: Fr-PB_PBEsol+U_optimisation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2099
Program: vasp 5.3.3
Author: Hegner, Franziska Simone
Formula: C24Fe8Fr4N24
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: F
IDIPOL: 0
Multiplicity : 20.0000
NELECT: 380.0000
ENCUT: 700.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 2 -1 -1 2 -1
LDAUU: 6.5 0.0 0.0 6.5 0.0
LDAUJ: 1.0 0.0 0.0 1.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.227053994
b = 10.227053994
c = 10.227053994
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 16.000
N 5.000
C 4.000
Fe 16.000
Fr 9.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.227053994
b = 10.227053994
c = 10.227053994
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 16.000
N 5.000
C 4.000
Fe 16.000
Fr 9.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst Pack

5 5 5
0 0 0

JOB |

Gibbs energy: -441.83831482 eV
E0: -441.83831482 eV
dE: 0.003421189 eV
E-fermi: -0.0229 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Magnetization

Images :

Structure

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