[Wien] x symmetry -up ERROR: negative position in rstruc

.. -- Dat Thanh Do Graduate student, Physics and Astronomy Department, Michigan State University, East Lansing, Michigan, 48824, US. Email: dodat at msu.edu - On Wed, May 4, 2011 at 12:23 AM, Dat Do dodat

[Wien] Fundamental question on constraint dft calculation of effective U by Madsen and Novak

Dear wien2k(ers), I'm using method suggest by Madsen and Novak (MN) (http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf) to calculate the effective U. I reproduced their results. However I have some fundamental (and maybe naive) question: 1. In the Anisimov paper (cited by MN), they use m,

[Wien] x symmetry -up ERROR: negative position in rstruc

Dear wien users, I'm trying to generate struct file for defect by doing the following procedure: 1. start with primitive unit cell 2. run supercell command to generate 2x2x2 F supercell 3. split two atom (I would like to have two defects) 4. run x sgroup and copy the case.struct_sgroup to