<html><head><style>p{margin-top:0px;margin-bottom:0px;}</style></head><body><div name='mp-default' style='font-family:돋움,Dotum;font-size:10pt;'><p> Dear users and developers,</p><p>I have a question which involves both QE and its interface with Wannier90.</p><p><br></p><p> If one calculates the orbitally-projected DOS for a given cell with vectors <b>a1</b>, <b>a2</b>, <b>a3</b>, the projwfc.x routine projects along the axes <b>x</b>,<b> y</b>,<b> z</b>. However, I am not sure whether a different set of axes (<b>x'</b>, <b>y'</b>, <b>z'</b>) can be assigned.</p><p>For example, I want to compute the projected DOS along some octahedral axes for a supercell which has its octahedral axes not aligned with the cell vectors <b>a1</b>, <b>a2</b>, <b>a3</b>; therefore, I'd like to instruct the code to give me the projections (px, py, pz, dxy, dz2, etc) along the local reference frame of the octahedron.</p><p>Moreover, I would like to carry on this projection directions on the Wannier code, in order to compute the hopping between atomic local orbitals (and not along globally projected orbitals). In particular, I know by experience that Wannier90 complains when the first vector is not given as (1, 0, 0), or perhaps that is due to the use of ibrav ≠ 0, while I can use the env of CELL_PARAMETERS instead?</p><p><br></p><p> I would greatly appreciate your answers. I know that the topic may be not so familiar, so if the question is unclear, please let me know.</p><p><br></p><p> Kind regards,</p><p> Fabrizio Cossu</p><p>department of physics,<br></p><p>Kangwon National University (Chuncheon branch),</p><p>Chuncheon, Gangwon-do</p><p>Republic of Korea<br></p></div></body></html><img src="http://mail.kangwon.ac.kr/api/notify.php?home=MjAyMTA5MDYxMjA5Mzd8dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmd8Y29zc3VAa2FuZ3dvbi5hYy5rcg==">