GENERAL INFO

Title: h_17
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100267
Program: vasp 5.4.4
Author: Naeem, Muhammad Saad
Formula: H17CuNi67P52
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 958.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.579869597
b = 13.57986959717903
c = 30.370980107
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
H 1.000
Ni 10.000
P 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 13.579869597
b = 13.57986959717903
c = 30.370980107
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
H 1.000
Ni 10.000
P 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -771.38737737 eV
E0: -771.34785165 eV
dE: 0.0003516066 eV
E-fermi: -0.2449 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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