GENERAL INFO

Title: /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-3S H-FFH-FF-Ag-3S(111)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116253
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C10H10Ag64O4S3
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 796.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.608872861
b = 11.60887286131085
c = 22.10895375
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.00
O 6.00
C 4.00
H 1.00
S 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.608873
b = 11.608872812953761
c = 22.108954
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.00
O 6.00
C 4.00
H 1.00
S 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -353.61019468 eV
E0: -353.59889417 eV
dE: 0.00007651567 eV
E-fermi: 1.7591 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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