[Wien] local rotation matrix

Igor Djerdj Igor.Djerdj at mat.ethz.ch
Fri Aug 10 17:22:37 CEST 2007


Dear all,
I have a question concerning local rotation matrix. I have done and saved scf calculation using default values for local rotation matrix. Now, I want to change from global to local coordinate system to get dz2 and dx2y2 as bonding orbitals pointed with their lobes into oxygen. I changed in struct file local rotation matrix around V atom, and now the question is what should I do the next in order to calculate DOS, should I run the programs according the order in w2web interface or should I rerun again scf?
Regards,
Igor
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