[Pw_forum] Negative PDOS and Graphing of Energy Bands

[John B Burdette]

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