GENERAL INFO

Title: LaS(110)_KNbO3(001)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193996
Program: vasp 5.4.1
Author: Amaya Suárez, Javier
Formula: K3La12Nb3O9S12
Calculation type: Single point
Functional: N/A+U
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.01
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 324.0000
ENCUT: 500.00
EDIFF: 0.1E-07
POTIM: 0.3000
LDAUL: 3 -1 -1 2 -1
LDAUU: 8.1 0 0 2.1 0
LDAUJ: 0.6 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.848954
b = 4.189238
c = 60.048294
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
La 11.000
S 6.000
K 9.000
Nb 13.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -260.45502303 eV
E0: -260.45416298 eV
E-fermi: 1.1149 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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