Dear Pablo Thanks for your help! Now, I am clear!
Regards, Jian 发件人: Pablo Aguado [mailto:[email protected]] 发送时间: 2010年10月13日 22:28 收件人: [email protected] 主题: Re: [SIESTA-L] Cluster structure optimization Hi Jian, Do you mean the size of the cubic supercell? If so it's very easy indeed! The size of the cell is specified with the block LatticeVectors. In your case you can choose a value of the lattice constant large enough to isolate the periodic images of the cluster, latticeConstant XXX Ang # Here you choose your lattice constant and then %block LatticeVectors 1 0 0 0 1 0 0 0 1 %endblock LatticeVectors To fix the size and shape of the supercell during relaxation you have to set MD.VariableCell .false. And that's it! Regards, Pablo
