**Time consumed by the NEGF method in OpenMX** |
- Date: 2024/05/04 19:39
- Name:
**Kieran**
<skn_neu@hotmail.co.uk>
- 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.
Kieran
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