GENERAL INFO

Title: /Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-S-solvent FFH-FFH-Ag-S(111)-solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120521
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C10H10Ag64O4S
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: F
IDIPOL: 0
NELECT: 784.0000
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 = 32.10895375
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.000
O 6.000
C 4.000
H 1.000
S 6.000
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 = 32.108954
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.000
O 6.000
C 4.000
H 1.000
S 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -343.48731935 eV
E0: -343.47765929 eV
dE: 0.00004348619 eV
E-fermi: -4.57 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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