GENERAL INFO

Title: O2,_dir_Ag20_abs3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312297
Program: vasp 5.4.1
Author: Bruix, Albert
Formula: Ag20O2
Calculation type: Geometry optimization
Functional: PBE
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: 232.0000
ENCUT: 415.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 17.90111
b = 19.33328248
c = 17.1605
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 17.90111
b = 19.33328248
c = 17.1605
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -52.05940614 eV
E0: -52.03964306 eV
dE: 0.00007297176 eV
E-fermi: -4.1897 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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