| Re: STM image - energy window ( No.1 )|
- Date: 2022/08/04 21:55
- Name: T. Ozaki
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.
| Re: STM image - energy window ( No.2 )|
- Date: 2022/08/04 22:39
- Name: Michele Amato <email@example.com>
- Dear Prof. Ozaki,
Thank you so much for your quick reply.
Now everything is clear.