GENERAL INFO

Title: /Model_System/Models Cu111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198384
Program: vasp 5.4.4
Author: Vidal López, Anna
Formula: Cu63
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 693.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.71630275
b = 7.716302750180373
c = 42.600669625
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.71630275
b = 7.716302750180373
c = 42.600669625
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -31.94452166 eV
E0: -31.91330968 eV
dE: 0.0001912042 eV
E-fermi: -0.7458 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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