GENERAL INFO

Title: NaCl(001)_KNbO3(001)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194011
Program: vasp 5.4.1
Author: Amaya Suárez, Javier
Formula: Cl6KNa6NbO3
Calculation type: Geometry optimization
Functional: N/A+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: 3
NELECT: 124.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.3000
LDAUL: -1 -1 -1 2 -1
LDAUU: 0 0 0 2.1 0
LDAUJ: 0 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.0175
b = 4.0175
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cl 7.000
K 9.000
Na 7.000
Nb 13.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 4.0175
b = 4.0175
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cl 7.000
K 9.000
Na 7.000
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: -77.17596360 eV
E0: -77.17596360 eV
dE: 0.00004183634 eV
E-fermi: -0.6235 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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