Comparing TDOS and sum of PDOS

exciting
1

I have calculated the total density of states and partial density of states for the GaAs with and without SOC using the input file given in here.

I then sum over all PDOS values to compute the contribution of each element in the TDOS. Here are the figures that I’ve generated.
NoSOC_GaAs.pdf (22.5 KB)
SOC_GaAs.pdf (25.5 KB)

Here is the individual l,m contribution for As, Ga for the case without SOC. For the reason that I have mentioned in my previous post I couldn’t prepare these plots for the nonzero SOC.
No_SOC_Ga_PDOS.pdf (46.1 KB)
No_SOC_As_PDOS.pdf (44.3 KB)

As I can see the summation of PDOS of Ga+As didn’t give me TDOS. I have tried with other cases and I came to the same conclusion. I first suspect that there is an error in my script to calculate the sum of PDOS. I have tested my script with a simple test file and the script worked just fine. Do you know how I can deal with this issue?

I also attached my input file for easy reference.
input.xml (955 Bytes)

2

I need to look better at your other post. Related to this question, the TDOS is the sum of the PDOS contributions and the interstitial part (IDOS). This can be the reason of the inconsistence.

3

This has been resolved. Thank you!
NoSOC_GaAs.pdf (24.0 KB)
SOC_GaAs.pdf (26.6 KB)

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