Dear wien2k users, I've been successfully using the program `spaghetti` to create band-character plots (as described in sec. 8.20 of the userguide). Now I would be interested in comparing and quantifying characters of different orbitals for specific bands (e.g. "This band has 50% orbital X character and 50% orbital Y character at this-and-this k,E-point") and my first, naive approach was to use the numbers from the third column of the CASE.bands.agr file, i.e. the markersize information. However, as this is just a visual parameter, while it is certainly proportional to the band-character, I feel like it is not reliable to quantify band-characters across different orbitals. Thus, I've been looking at the actual data in CASE.qtl directly. And here is where my question arises. The format of this file seems straightforward enough at first sight, but I was still puzzled by an observation and I couldn't find an explanation of the file format in the userguide or the mailing list archive. Let me share my current interpretation of the file format with an example of CaMn2Sb2. The first few lines look like this: ``` CaMn2Sb2

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LATTICE CONST.= 8.5794 8.5794 14.1352 FERMI ENERGY= 0.31784 387 < NMAT < 405 SPIN=1 NAT= 3 SO 0 JATOM 1 MULT= 1 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3 JATOM 2 MULT= 1 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3 JATOM 3 MULT= 1 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3 BAND 1 -3.18669 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -3.18669 2 0.99758 0.00000 0.49879 0.00000 0.49879 0.00000 0.00000 0.00000 0.00000 0.00000 -3.18669 3 0.00010 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -3.18669 4 0.00232 ``` So, after 'BAND 1' we seem to have 4 lines for every energy-k point, the first one corresponding to atom 1 (Ca), the second to Mn and the third to Sb. The Fourth line then just gives the difference 1-(sum of above 3 lines) which I interpret as the intersitial charges. The columns are clearly assigned as follows: col 1: energy col 2: # of atom col 3: sum of all following columns (total character of this atom) cols 4-end: character of different orbitals as listed in the header (lines 5,6,7) Now the thing I don't understand is the fact that column 3 contains just the sum of all the following numbers, but these numbers already contain sums amongst themselves. In the example on the second line after 'BAND 1' we have a total of 0.99758 which is the sum of columns 4 (p_tot) and 6 (PX+PY). But column 4 is already the sum of columns 5 (PZ) and 6 (PX+PY). In other words, they are doubly counted in the total in col 3. If my interpretations of the file format are correct, I don't really understand the reasoning behind the double counting and it would also mean that I cannot absolutely compare band characters for different orbitals (or am I missing something). So, concretely, my question boils down to: i) Are my interpretations of the file format for CASE.qtl correct? i,a) if yes: why the double counting? i,b) what is the actual format of the file CASE.qtl ii) Is there a way to quantitatively compare the contributions of different orbitals to different points in bands? I apologize for the very verbose question and thank you for taking the time to read this far. Best regards, Kevin -- Kevin Kramer PhD Candidate Laboratory for Quantum Matter Research <http://www.physik.uzh.ch/groups/chang/> Physik Institut, Universität Zürich <http://www.physik.uzh.ch/> Winterthurerstrasse 190 8057 Zürich

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