GENERAL INFO

Title: /BM_dataset/polyurethanes/metal_surfaces ag-sur
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/46309
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: Ag144
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1584.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-02
POTIM: 0.2500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 17.350500584
b = 17.350500583895435
c = 22.083299637
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 17.350500584
b = 17.350500583895435
c = 22.083299637
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -376.58188741 eV
E0: -376.57000684 eV
dE: 0.0001911168 eV
E-fermi: 0.9931 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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