QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: qiuminz on February 25, 2019, 10:46
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Dear all,
I want to calculate the real space resolved DOS using ATK. As shown in the attached picture, the LDOS maps of a bulk system are sampled in different heights over the atomic plan. In ATK script generator, I find that the the PDOS can be projected to different projections, but no xyz projection is found (I have tested spin.x, spin.y and spin.z. It is not the x, y and z coordinates). It seems that PDOS of a bulk system can not be resolved in real-space as the open device system. Besides, the Bloch State can be calculated in specific k-point and quantum number. And it is exactly a class inherit from the GridValues object(As described in https://docs.quantumatk.com/manual/Types/GridValues/GridValues.html#gridvalues-c), thus it is convenient to analyse Bloch State in real-space. In a way, Bloch State can represent the intensity of DOS. The problem is that I want to analyse the system in a large range of Energy from -2 eV to 2 eV (with 0.01 eV step), and the Bloch State calculation can not be assigned to specific energy level.
Can you give me some advices?
Thanks,
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You can give each layer of atoms a different tag, and then project on tags.
You may also use a device configuration of course, but I assume that you already considered that?
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thank you for your answer. But my configurtion has only one layer, what shou I do ?
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But why do you want spatial resolution then? You posted something with a length scale of nm, so that strongly implies many layers in the direction you wish to resolve.