GENERAL INFO

Title: /bulk_opt ni12p5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12835
Program: vasp 5.4.4
Author: Li, Qiang
Formula: Ni24P10
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 290.0000
ENCUT: 600.00
EDIFF: 0.1E-06
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.644
b = 8.644
c = 5.064
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
P 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.644
b = 8.644
c = 5.064
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
P 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -204.38202340 eV
E0: -204.38399120 eV
dE: 0.0004431838 eV
E-fermi: 7.6293 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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