GENERAL INFO

Title: step
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319460
Program: vasp 5.4.4
Author: Ciotti, Anna
Formula: H4CuZn15
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: 195.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.415327578
b = 5.604156735476685
c = 21.807541296
α = 90.0
β = 90.0
γ = 104.99
Nuclei charge
Cu 11.000
H 1.000
Zn 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.415327578
b = 5.604156735476685
c = 21.807541296
α = 90.0
β = 90.0
γ = 104.99
Nuclei charge
Cu 11.000
H 1.000
Zn 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: 19.38860743 eV
E0: 19.38924504 eV
dE: 0.0000792684 eV
E-fermi: -1.6062 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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