Re: STM image  energy window ( No.1 ) 
 Date: 2022/08/04 21:55
 Name: T. Ozaki
 Hi,
As written in the manual, the energy window is always taken from the chemical potential. So, such a specification, "partial.charge.energy.window 0.3 0.1 # in eV", does not work properly.
There is another way to calculate the charge density between 0.3 and 0.1 eV. The first step is to perform the calculation with "partial.charge.energy.window 0.3", giving the density bewtween 0.3 and 0.0, where 0.0 corresponds to the chemical potential. Similary, the second calculation is performed with "partial.charge.energy.window 0.1", giving the density bewtween 0.1 and 0.0. After the two calculations, you can get two corresponding cube files. Then, you can follow the procedure explained at http://www.openmxsquare.org/openmx_man3.9/node209.html to calculate the difference bewtween the charge densities stored in the two cube files. The resultant cube file stores the charge density between 0.3 and 0.1.
Regards,
TO

Re: STM image  energy window ( No.2 ) 
 Date: 2022/08/04 22:39
 Name: Michele Amato <michele.amato@upsud.fr>
 Dear Prof. Ozaki,
Thank you so much for your quick reply. Now everything is clear.
Kind regards, Michele

