[Wien] total DOS changes when computing interstitial PDOS

[Straus, Daniel B]

Sorry, ignore my previous email. There is something strange going on with the total DOS when I compute additional PDOSes, but it doesn't have to do with the interstitial DOS. I need to do more testing to figure out what, exactly, is the problem.

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Straus, Daniel B <dstraus at tulane.edu>
Sent: Thursday, October 16, 2025 5:19:42 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] total DOS changes when computing interstitial PDOS


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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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