GENERAL INFO

Title: Ag-ts2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/770
Program: vasp 5.3.5
Author: García, Rodrigo
Formula: C3H6Ag64O2
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: 734.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.941200256
b = 11.941200256542789
c = 22.312599182
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 = 11.941200256
b = 11.941200256542789
c = 22.312599182
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: -224.13362440 eV
E0: -224.09220494 eV
dE: 0.008276355 eV
E-fermi: -1.0644 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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