/NiCo2P2/opt 2x2

Title:	/NiCo2P2/opt 2x2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/2038
Program:	vasp 5.3.3
Author:	Li, Qiang
Formula:	Co40Ni20P32
Calculation type:	Single point
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	720.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 11.53533279039639
b = 11.338111415177577
c = 21.7
α = 90.0
β = 90.0
γ = 118.09

Lattice vectors


11.532606069	0.250798410	0.000000000
-5.554263703	9.884479004	0.000000000
0.000000000	0.000000000	21.700000000

Nuclei charge

Coordinate type : Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	x	y	z	Pseudopotential

		x	y	z	Basis

JOB |

Gibbs energy:	-587.34477641	eV
E0:	-587.33697528	eV
E-fermi:	1.6176	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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