GENERAL INFO

Title: Cu(100)-E-002
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27424
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]

Cell parameters:
a = 2.569289740018354
b = 2.569289740018354
c = 51.801146374
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
1.816762198 -1.816762198 0.000000000
1.816762198 1.816762198 0.000000000
0.000000000 0.000000000 51.801146374
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -47.56001591 eV
E0: -47.55890830 eV
dE: 9.731157E-7 eV
E-fermi: -1.8826 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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