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Time consumed by the NEGF method in OpenMX
Date: 2024/05/04 19:39
Name: Kieran   <>

Dear All,

I am using the NEGF method in OpenMX to compute the electronic transport conductivity. There are 30 atoms (18 O and 12 Al atoms) in both left and right leads respectively and 76 atoms (36 O, 24 Al and 16 C atoms) in the central scattering region.

I am using 16 CPUs to do the NEGF calculation in the 2nd step in OpenMX mannual. The k point number along the transport direction is 200. I know OpenMX needs to compute the surface green function through the iterations, which would take time.

Would anyone please give me some hints on how long the 2nd step calculation may consume, according to my settings?

Thank you in advance.

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Re: Time consumed by the NEGF method in OpenMX ( No.1 )
Date: 2024/05/06 15:01
Name: Kieran  <>

Dear All,

I had been running the 2nd step calculation based on NEGF method for four days. I found that the SCF calculation for the first 50 SCF steps was relatively fast; while, the SF calculation became very slow since the 51st step. It took the code 2 days to reach the 53rd SCF step. I am not sure if this is normal or something went wrong.

Would anyone please tell me how to estimate the time consumed by this NEGF calculation? I am really confused how long this calculation would take.

Any help appreciated.


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