[Wien] total DOS changes when computing interstitial PDOS

[Straus, Daniel B]

When computing the density of states using tetra, the total DOS changes if I include the interstitial PDOS as an item to compute in case.int. I am using version 24.1 with all applied patches, compiled using ifort (if relevant).

To be more precise, here are two input files to tetra, and the total DOS is significantly larger when the second input file is used.  This structure has 21 atoms, and per the userguide, putting 22 as an item in case.int will compute the interstitial PDOS. When I compute the interstitial PDOS, the total DOS (i.e., plotting total-DOS, the first column in case.dos1) is significantly larger.

Is this the expected behavior? My understanding is that the total DOS should always include the interstitial, so when computing the interstitial component of the partial DOS, the total DOS should not change.

This is reproducible across all my structures/computations in this project. In case it is relevant, I used lmBJ for these cases.

No interstitial input:
case             #Title
-0.40716 0.001 1 0.001   #Emin, DE, Emax, Gauss-Broad
  4   N   0.000                 #Number of DOS-cases,G/L/B broadening (Ry)
     0 1 total-DOS
     1 1 tot-atom1
     2 1 tot-atom2
     3 1 tot-atom3
SUM: 1 2          # NUMBER OF SUMMATIONS, max-nr-of summands
3 4               # this sums dos-cases 2+3 from the input above

Input with interstitial PDOS:
case             #Title
-0.40716 0.001 1 0.001   #Emin, DE, Emax, Gauss-Broad
  5   N   0.000                 #Number of DOS-cases,G/L/B broadening (Ry)
     0 1 total-DOS
     1 1 tot-atom1
     2 1 tot-atom2
     3 1 tot-atom3
     22 1 interstitial
SUM: 1 2          # NUMBER OF SUMMATIONS, max-nr-of summands
3 4               # this sums dos-cases 2+3 from the input above

I'm happy to send more files if needed.

Daniel Straus
Assistant Professor
Department of Chemistry
Tulane University
5088 Percival Stern Hall
6400 Freret Street
New Orleans, LA 70118
(504) 862-3585
http://straus.tulane.edu/


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