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
x y z Basis

JOB |

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

Eigenvalues

Spin alpha

Kpoint

Structure

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