Re: [SIESTA-L] about the 'Electrode connectivity is not perfect'

[Nick Papior]

Please see this question on matter modelling:
https://urldefense.com/v3/__https://mattermodeling.stackexchange.com/questions/9424/tbt-transiesta-calculation-error__;!!D9dNQwwGXtA!Q0B4ku0Ggr5WGLRlqQanAhMDQgCsmcwv4nk4V4yVTmXyu0RdrGo-Nwh_WVdR97nasmLA7ityvqMRA22Sjg$
 

Den tirs. 21. mar. 2023 kl. 22.03 skrev Bo Xiao :

> Dear siesta users
>
> I meet the problem in carrying out the transiesta simulation.
> The electrode calculation is all right, while it always show the error
> message in calculating the current/voltage curves, 'Electrode connectivity
> is not perfect'.
> When i substitue the metal atoms in electrode by other metals, the
> calculation is all right.
> The attachement is the input and output files.
> I am looking forward to your message.
>
> Best Wishes
> xiaoboy
>
> --
> SIESTA is supported by the Spanish Research Agency (AEI) and by the
> European H2020 MaX Centre of Excellence 
> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!Q0B4ku0Ggr5WGLRlqQanAhMDQgCsmcwv4nk4V4yVTmXyu0RdrGo-Nwh_WVdR97nasmLA7ityvqPHnOD2nA$
>  )
>


-- 
Kind regards Nick

-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

[SIESTA-L] about the 'Electrode connectivity is not perfect'

[Bo Xiao]

Dear siesta users

I meet the problem in carrying out the transiesta simulation.
The electrode calculation is all right, while it always show the error message 
in calculating the current/voltage curves, 'Electrode connectivity is not 
perfect'.
When i substitue the metal atoms in electrode by other metals, the calculation 
is all right.
The attachement is the input and output files.
I am looking forward to your message.

Best Wishes
xiaoboy


output
Description: output


scatt.fdf
Description: scatt.fdf

-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)