GENERAL INFO

Title: /bulk_opt bulk_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12801
Program: vasp 5.3.3
Author: Li, Qiang
Formula: Cu4
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 44.0000
ENCUT: 700.00
EDIFF: 0.1E-06
EDIFFG: -.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 3.629191797
b = 3.629191797
c = 3.629191797
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 3.629191797
b = 3.629191797
c = 3.629191797
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -14.91372320 eV
E0: -14.91368354 eV
dE: 0.000004008876 eV
E-fermi: 7.4394 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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