[salmon-user:00312] To calculate the current from non-local part of the pseudopotentials

[SIYUAN LI]

Dear SALMON users and developers,

This is Li Siyuan, D1 student from Ishikawa&Sato Lab, the University of Tokyo. 

I am now focusing on the current distribution in the real space in which I notice that the magnitude of non-local current can influence the accuracy of the results and conclusions. I wonder is there any commands or changes on SALMON codes that can directly give the exact quantity of current from non-local part of the pseudo-potentials each time step.

Thanks for any help and suggestions.

Best regards,

Li Siyuan

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the University of Tokyo  Graduate Schol of Engineering Department of Nuclear Management and Engineering

Li Siyuan

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[Mizuki Tani]

Dear Li-san,

No such command is implemented. 

You have two options:

ⅰ) modify the program and implement such a function

ⅱ) subtract integrated real space distribution from total current

option ⅰ) is computationally easy, but ⅱ) can be done without any program editing if you can use additional computational cost.

Regards,

Mizuki Tani

2024年11月15日(金) 17:26 SIYUAN LI <lisiyua...@gmail.com>:

[SIYUAN LI]

Dear Tani-san,

Thank you very much for the prompt reply.

I have already tried the second method before and the computational cost is acceptable even when the number of ‘out_micro_je_step’ is quite small. I will also try to check  the first method later because it may be a more direct approach to obtain the nonlocal current.

Best regards,

Li Siyuan