Hi, I will do this by set: 'LatticeConstant 1 Ang', the LatticVectors block, 'BandLinesScale ReciprocalLatticeVectors', and BandLines block.
Cheers, Tao He 发件人： mashiat alaaii 发送时间： 2010-10-10 13:13:41 收件人： siesta-l 抄送： 主题： [SIESTA-L] lattice constant Dear All, Hi. I guess that siesta needs LatticeConstant for making bands file. If positive, which lattice constant should be chosen for a hexagonal structure? I am trying to compare siesta results to abinit and quantum espresso for a very simple 8-atom SiC at first. the lattice parameters are: 3.069228 3.069228 10.04865 Ang 90 90 120 for the block of latticeparameters, but I don't know what latticeconstant should be. Thank you. M Alaaii
