[QE-developers] Laue-RISM convergence problem

[Kaňka Jiří]

Dear (ESM-RISM) developers,

I am sending the input and output files of  the DRISM calculation of the Au(111]/0.1 M KCl system with -4.e charge. I could not get the  converged calculation even though I tried changing almost all the parameters including increasing the length of the unit cell. Since that  I encounter this type of non-convergence very often with negatively charged systems, it would be very valuable to uncover its cause with this simple system. The problem  worsens with decreasing concentration of the ionic solution and increasing size of the counterions size (Li, Na, K, Cs).

Best regards,

Jiri Kanka
Optical Biosensors Group
Institute of Photonics and Electronics ASCR
Prague

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