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<p class="MsoNormal"><span style="font-size:11.0pt">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).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">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.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">This is reproducible across all my structures/computations in this project. In case it is relevant, I used lmBJ for these cases.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">No interstitial input:<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">case #Title<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">-0.40716 0.001 1 0.001 #Emin, DE, Emax, Gauss-Broad<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 4 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry)<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 0 1 total-DOS<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 1 1 tot-atom1<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 2 1 tot-atom2<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 3 1 tot-atom3<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">SUM: 1 2 # NUMBER OF SUMMATIONS, max-nr-of summands<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">3 4 # this sums dos-cases 2+3 from the input above<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Input with interstitial PDOS:<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">case #Title<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">-0.40716 0.001 1 0.001 #Emin, DE, Emax, Gauss-Broad<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 5 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry)<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 0 1 total-DOS<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 1 1 tot-atom1<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 2 1 tot-atom2<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 3 1 tot-atom3<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> 22 1 interstitial<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">SUM: 1 2 # NUMBER OF SUMMATIONS, max-nr-of summands<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">3 4 # this sums dos-cases 2+3 from the input above<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I’m happy to send more files if needed.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> </span><span style="font-size:11.0pt;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Daniel Straus<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Assistant Professor<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Department of Chemistry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Tulane University<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">5088 Percival Stern Hall<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">6400 Freret Street<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">New Orleans, LA 70118<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">(504) 862-3585<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><a href="http://straus.tulane.edu/"><span style="color:#0563C1">http://straus.tulane.edu/</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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