ISIF tag
Posted: Mon Nov 11, 2013 11:03 pm
I have a question regarding the ISIF tag. I am confused with the way that the table for the ISIF tag reads. For example, ISIF = 3 will relax the cell volume, the shape and the ions. For ISIF = 2 the ions are relaxed, but the cell volume and shape remain unchanged. If the ions are relaxed, won't the cell volume and shape inherently relax to a different shape/volume if the equilibrium shape and volume are different from that specified? Similarly, ISIF = 6, how can the cell shape and volume change if the ions are not allowed to relax. And finally, ISIF = 7, if the cell shape and the ions are not allowed to relax, how and why would the cell volume change?