Possible redundant last column in pdos.dat (CsCr₃Sb₅, 53 columns instead of expected 52) #7
Description
Dear Porfessor Sangkook Choi:
while post-processing the LQSGW+DMFT results for superconductor CsCr3Sb5, I noticed that the generated pdos.dat file contains 53 colums, whereas I expected 52 columns (1 energy + 51 PDOS channels) for this 9-atom system. I have uploaded the pdos.dat file generated from the calculation. Below is my speculation on the orbital component corresponding to each column in this file:
Structure: Cs(1), Cr(2–4), Sb(5–9)
1 : Energy (eV)
2–5 : Cs(1) → s, p_x, p_y, p_z
6–14 : Cr(1) → s, p_x, p_y, p_z, d_xy, d_yz, d_z2, d_xz, d_x2−y2
15–23 : Cr(2) → s, p_x, p_y, p_z, d_xy, d_yz, d_z2, d_xz, d_x2−y2
24–32 : Cr(3) → s, p_x, p_y, p_z, d_xy, d_yz, d_z2, d_xz, d_x2−y2
33–36 : Sb(1) → s, p_x, p_y, p_z
37–40 : Sb(2) → s, p_x, p_y, p_z
41–44 : Sb(3) → s, p_x, p_y, p_z
45–48 : Sb(4) → s, p_x, p_y, p_z
49–52 : Sb(5) → s, p_x, p_y, p_z
53 : Duplicate of column 45 (Sb(4)-s); likely redundant or duplicated writeout
The last column (column 53) appears to be numerically identical to column 45, which corresponds to the Sb(4)-s orbital.
I would like to confirm whether this duplication is intentional (e.g., due to symmetry-related writeout) or a minor bug in the PDOS output routine (perhaps an off-by-one indexing in ComLowH).
system details:
structure: 9 atoms 1 Cs, 3 Cr, 5 Sb
Spin-orbit coupling : False
Non-magnetic, scalar-relativistic
Method: lqsgw+dmft ,postprocessed with method = 'dos'
Could you please confirm whether the last column in pdos.dat is expected behavior (e.g. duplicated due to symmetry or array padding) or if it might be an unintended redundancy in the pdos writer of ComLowH?
I also uploaded the actual pdos.dat and structure file if needed for testing.
Thank you very much for your excellent work on ComDMFT and for your time reviewing this issue.
Best Regards,
Nick.