Dear all I want to do TranSiesta calculation of some structure,obviously it should be an isolated system.For simplicity,I set vaccum layer in the z direction(the direction of charge transport). It should be large enough to ensure its isolation. Follow the maillist I should do structual optimazation twice with the second time the cell is variable. But is the second structual optimazation neccessary for an isolated system with enough vaccum layer ? With regards Dexi Shao
