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Difference in the total charge density from ESM on4
Date: 2020/02/21 18:47
Name: Alia Mejri   <aliamejri88@gmail.com>

Dear OpenMX team
I am doing difference in the total charge density using ESM method with on4 option but I can’t obtain the same as the scf.Electric.Field option between 0 GV/m and 10 GV/m. My system is from your example 'Nitro_Benzene.dat' in the directory 'work'.
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Re: Difference in the total charge density from ESM on4 ( No.1 )
Date: 2020/02/22 00:02
Name: T. Ozaki

Hi,

The case with

scf.Electric.Field 10.0 0.0 0.0

corresponds to

ESM.switch on4
ESM.buffer.range 0.0
ESM.potential.diff -20.0

since -(-20)eV/20 Ang. = 1 eV/Ang. = 10 GV/m, where 20 Ang. is the length of a-axis.
The minus sign is just due to the definition in the implementation of ESM.

Actually, the two calculations give a nearly equivalent result for the difference
in the total charge density with repect to the zero bias case.

Regards,

TO


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