GENERAL INFO

Title: Ag2O-ts1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/759
Program: vasp 5.3.5
Author: García, Rodrigo
Formula: C3H6Ag64O34
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 926.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.916999817
b = 13.916999816762658
c = 21.942699432
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 13.916999817
b = 13.916999816762658
c = 21.942699432
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -403.45673500 eV
E0: -403.43886364 eV
dE: 0.01339469 eV
E-fermi: -1.7533 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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