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 <[email protected]> on behalf of Straus, Daniel B <[email protected]> Sent: Thursday, October 16, 2025 5:19:42 PM To: A Mailing list for WIEN2k users <[email protected]> Subject: [Wien] total DOS changes when computing interstitial PDOS External Sender. Be aware of links, attachments and requests. 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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