Good evening Dr. Haldar, Mainly it is a siesta run where you need to be using the following block in the fdf file:
%block ProjectedDensityOfStates -20.00 10.00 0.200 500 eV %endblock ProjectedDensityOfStates -[20, 10] is the energy interval in eV, 0.2 as the peak width and 500 is the number of points to be plotted. Usually PDOS calculation it can be done in 2 steps: step one for geometric relaxation with small number of k points and then 2nd step with much more k points. But I also saw people done it in 1 step. Hope that helped. EL-abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 From: Soumyajyoti Haldar<mailto:[email protected]> Sent: Tuesday, 9 June 2020 6:03 AM To: siesta-l<mailto:[email protected]> Subject: [SIESTA-L] PDOS at a vacuum on top of a slab Dear Siesta Users, I am trying to calculate PDOS in the vacuum at a Z Å height above a surface. Can you suggest how to proceed with Siesta? In some other codes, I know one can use empty sphere to project DOS. Is there something similar in Siesta one can set up? If yes can you let me know how to do it? Thanks and regards Soumyajyoti Dr. Soumyajyoti Haldar Postdoctoral Researcher | AG Heinze Institut für Theoretische Physik und Astrophysik Christian-Albrechts-Universität zu Kiel Leibnizstraße 15 | 24098 Kiel | Germany Email: [email protected]<mailto:[email protected]>
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