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STM image - energy window Date: 2022/08/04 19:06 Name: Michele Amato   <michele.amato@u-psud.fr> Dear all, I am trying to perform some STM simulations of a slab. After reading the manual, it is not clear to me if with openmx I can insert a specific energy window for the charge density calculation. The manual reads: "The calculation of the partial charge density is performed by the following keywords: partial.charge on # on|off, default=off partial.charge.energy.window 0.0 # in eV where the second keyword defines an energy window (in eV) measured from the chemical potential (a plus value means conduction band and negative valence)." Let's suppose that I am interested in plotting the charge density of the system only in the range [-0.3, -0.1] eV. Would the following line work in the input file? partial.charge.energy.window -0.3 -0.1 # in eV I would say no because the manual says that the energy window is measured from the chemical potential. Is it right? If this is the case, is there any other way to plot the charge density in an energy window not close to the chemical potential? Any help or suggestion would be much appreciated. Thank you so much for your time! Michele

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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.openmx-square.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@u-psud.fr> Dear Prof. Ozaki, Thank you so much for your quick reply. Now everything is clear. Kind regards, Michele

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