GENERAL INFO

Title: /ag_metal_electrode/transition_state/at_C/one_water one_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313332
Program: vasp 5.4.4
Author: Ciotti, Anna
Formula: C8H16Ag96O2
Calculation type: Improved Dimer Method
Functional: N/A
Shell type: Open shell (ISPIN 2)

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 1116.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-05
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 17.91919875184602
b = 11.946131267481704
c = 24.445825
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
Ag 11.000
C 4.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 5 1
0 0 0

JOB |

Gibbs energy: -212.05738851 eV
E0: -212.04861262 eV
dE: 1.635344E-7 eV
E-fermi: -1.393 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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