GENERAL INFO

Title: Cu(100)-E-013
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27413
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Cu13
Calculation type: Geometry optimization
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: 221.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-02
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 2.569289740018354
b = 2.569289740018354
c = 51.801146374
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 17.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 2.569289740018354
b = 2.569289740018354
c = 51.801146374
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 17.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -47.56747810 eV
E0: -47.56636910 eV
dE: 0.000001185537 eV
E-fermi: -1.8715 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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