GENERAL INFO

Title: /bulk Ba-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31147
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Ba2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 20.0000
ENCUT: 600.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.010000229
b = 5.010000229
c = 5.010000229
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ba 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.010000229
b = 5.010000229
c = 5.010000229
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ba 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

6 6 6
0 0 0

JOB |

Gibbs energy: -3.80473282 eV
E0: -3.80385826 eV
dE: 0.0007385546 eV
E-fermi: 1.6053 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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