Title: lsls_KCoFe(CN)6_PBEsol+U
Browse item: https://www.iochem-bd.org:443/handle/10/6475
Program: vasp 5.3.5
Author: Hegner, Franziska Simone: Institute of Chemical Research of Catalonia
Formula: C24Co4Fe4N24K4
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 : 0.0000
NELECT: 384.0000
ENCUT: 700.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 2 -1 -1 2 -1
LDAUU: 4.0 0.0 0.0 6.0 0.0
LDAUJ: 1.0 0.0 0.0 1.0 0.0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.833507616
b = 9.833507616
c = 9.833507616
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
9.833507616 -0.000000000 0.000000000
-0.000000000 9.833507616 -0.000000000
0.000000000 -0.000000000 9.833507616
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst Pack

5 5 5
0 0 0

JOB |

Gibbs energy: -442.87537373 eV
E0: -442.87537373 eV
dE: 0.0001146608 eV
E-fermi: -0.0364 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