All, Questions 1) When setting up a non-collinear calculation there is no need to distinguish up and down spin magnetic ions. Therefore, like magnetic ions share identical election configurations in case.inst. In the file case.inncm the relative arrangement of a pair spins are designated. Is this statement true?
Question 2) The program LSTART requires the file case.inst. The program DSTART requires the files case.in0, case.in1, and case.in2. After obtaining all the inputs files required for a successful non-collinear calculation can I use these "Start-up files" as a starting point for calculations which differ only by the relative arrangement of magnetic ions in the case.inncm file? Of course I would re-run ncmsymmtry for calculations with different case.inncm files. Ultimately, I am investigating the energy differences between magnetic structures with identical chemical unit cells. I would like to know if this type of logic is reasonable. -- Jerry L. Bettis, Jr. PhD Candidate NCSU Chemistry Department 2620 Yarbrough Drive Raleigh, NC 27695 http://www.ncsu.edu/chemistry ?Somewhere, out beyond all ideas of right and wrong-doing there is a field - I?ll meet you there? - Rumi -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120821/9a889f98/attachment.htm>