GENERAL INFO

Title: /slabs_opt slab_Cu111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12782
Program: vasp 5.4.4
Author: Li, Qiang
Formula: Cu64
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: 704.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.281200409
b = 10.281200409102507
c = 21.295999527
α = 90.0
β = 90.0
γ = 120.0
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 = 10.281200409
b = 10.281200409102507
c = 21.295999527
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -223.86644974 eV
E0: -223.83892255 eV
E-fermi: 0.0354 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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