GENERAL INFO

Title: 3oxy,_dir_Ag140_3oxy_4fold_inline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312267
Program: vasp 5.4.4
Author: Bruix, Albert
Formula: Ag140O3
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: 1558.0000
ENCUT: 415.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 28.75627014
b = 26.11438293
c = 27.16735682
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 = 28.75627014
b = 26.11438293
c = 27.16735682
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: -363.38716160 eV
E0: -363.41503212 eV
dE: 0.000656855 eV
E-fermi: -3.3033 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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