GENERAL INFO

Title: /bulk_opt nip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12829
Program: vasp 5.4.4
Author: Li, Qiang
Formula: Ni20P20
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: 300.0000
ENCUT: 600.00
EDIFF: 0.1E-06
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 4.7729
b = 16.6619
c = 5.8071
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
4.772900000 0.000000000 0.000000000
0.000000000 16.661900000 0.000000000
0.000000000 0.000000000 5.807100000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -236.74129133 eV
E0: -236.74163866 eV
dE: 0.0008935053 eV
E-fermi: 8.976 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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