GENERAL INFO

Title: most_stable_H_vacancy
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319450
Program: vasp 6.2.0
Author: Ciotti, Anna
Formula: H17Cu4NZn60
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 786.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.830655156
b = 11.208313470694652
c = 21.807541296
α = 90.0
β = 90.0
γ = 104.99
Nuclei charge
Cu 11.000
H 1.000
N 5.000
Zn 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 10.830655156
b = 11.208313470694652
c = 21.807541296
α = 90.0
β = 90.0
γ = 104.99
Nuclei charge
Cu 11.000
H 1.000
N 5.000
Zn 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.830655156
b = 11.208313470694652
c = 21.807541296
α = 90.0
β = 90.0
γ = 104.99
Nuclei charge
Cu 11.000
H 1.000
N 5.000
Zn 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: 66.27535487 eV
E0: 66.27745081 eV
dE: 0.00002955509 eV
E-fermi: -1.4477 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License