GENERAL INFO

Title: /bulk Nd-U-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31142
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Nd4
Calculation type: Geometry optimization
Functional: PBE+U
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: 56.0000
ENCUT: 600.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500
LDAUL: 3
LDAUU: 6.76
LDAUJ: 0.76

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.040557208
b = 5.040557207691034
c = 14.571027917
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Nd 14.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.040557208
b = 5.040557207691034
c = 14.571027917
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Nd 14.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

8 10 3
0 0 0

JOB |

Gibbs energy: -29.73990562 eV
E0: -29.73831189 eV
E-fermi: 1.2063 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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