[Wien] inconsistency b/w projected DOSs and bandstructure

[katrusiat]

Dear all,
Recently, I got some puzzling results concerning local coordinate system rotation for Cs2CuBr4 structure.
First, my goal was to obtain orbital-resolved Cu-3d states in the local coordinate system of Cu, which I chose in accordance with the symmetry of its surrounding ligands' field. To rotate the coordinate system, I followed the procedure of generating full k-point mesh and inserting a local rotation matrix of the desired rotation in .struct file. Everything went well.
The next goal was to obtain the bandstructure "with band character plotting" in order to distinguish the dxy-orbital from the others. I expected it to be found where it appeared in the DOSs plot provided the bandstructure is calculated with the same local rotation matrix in the .struct file. So I kept the local rotation matrix in the .struct file, and run
x lapw1 -band
x lapw2 -qtl -band.
x spaghetti
The results were strange for me. First, the Fermi energy changed. Second, the bands looked noticeably different from those obtained with the original (without changes in the local rotation matrix) .struct file. Though the dxy-orbital was located where I expected, there appeared a gap between it and the other orbital, which was not present there before. There was no gap in the DOSs plot either.
Could someone show me what was wrong?
Thank you,
Kateryna Foyevtsova




--
Яндекс.Фотки - заливай свои, любуйся чужими! http://fotki.yandex.ru/