GENERAL INFO

Title: 1oxy,_dir_Ag20_GCN_2_67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312305
Program: vasp 5.4.1
Author: Bruix, Albert
Formula: Ag20O
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: 226.0000
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 = 17.27569
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 = 17.27569
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: -47.66003057 eV
E0: -47.67639562 eV
dE: 0.00005179687 eV
E-fermi: -4.1862 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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