Title: Cu(111)-E-003
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27408
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 = 2.56928974
b = 2.569289739547315
c = 55.173795455
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
2.569289740 0.000000000 0.000000000
1.284644870 2.225070184 0.000000000
0.000000000 0.000000000 55.173795455
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: -47.80569097 eV
E0: -47.80477970 eV
dE: 2.491579E-7 eV
E-fermi: -1.772 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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