Title: /slabs/slabs ni3p1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13057
Program: vasp 5.4.4
Author: Li, Qiang
Formula: Ni72P36
Calculation type: Single point
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 900.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.753000259
b = 11.752799988298879
c = 23.456600189
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
11.753000259 0.000000000 0.000000000
5.876328840 10.178264436 0.000000000
0.000000000 0.000000000 23.456600189
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: -635.60242676 eV
E0: -635.41428921 eV
E-fermi: 1.8997 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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