Dear Wien2k users, I seek the following clarification on the minimization of forces for supercells alone. We think of a compound with some doping or with some alloying elements. It is for the user to decide what positions these dopants or alloying elements are occupying. So we construct the supercell for this case and make some suitable changes (only changing the atomic positions of elements) and run through the initialization. In this process, the space group changes, for example it changes from P63/mmm_191 to Pmma_51. We run through run_lapw
Then do a structure optimization. Then we run through internal coordinates minimization. The forces are minimized in Pmma_51 and not in P63/mmm using NEW1 and 0.50 as TOLF. Our choice of atomic positions was respect to P63/mmm and with respect to Pmma. So, how do justify that in this case, we minimize the forces in the actual lattice P63/mmm. Has anybody given it a thought or my logic is not at all considering? Any suggestions -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/c720111e/attachment.htm>