Hello everyone, I am currently working with CaF2 and I recently used PWSCF to obtain the energy bands and density of states. Here I have two questions for anyone willing to help me.
1. When observing the graph for the density of states, everything appeared okay and was positive. However, using the program projwfc.x I obtained the projected density of states and when I looked at the graph for the total PDOS, I saw areas of negative values before each spike. Can anyone explain how a negative value for the PDOS could occur and also if this is actually a problem I should worry about? 2. I also looked at the Energy Band Structure for CaF2 and I am unaware of what the independent variable used for plotting the energies from the program bands.x and plotband.x is. Can someone please help me here? Best, John
