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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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