in the name of God I am sorry for not explaining about my question, it is because of my weakness in english, I am working on cu(111) slab. I have 15 layer, and I want to optimize my lattice constant. but I don`t know how to do it correctly. I tried to change my lattice constant and calculate the total energy and draw the diagram of lattice constant according to total energy but the lattice constant which have the smallest total energy is so biger that my experimental lattice constant. so if any body knows how can I optimize my lattice constant please let me know. thank you.
On 12/16/11, Yunpeng Wang <[email protected]> wrote: > > > > > > > > > > I agree. God will not help you unless you help yourself. > >> From: [email protected] >> To: [email protected] >> Date: Fri, 16 Dec 2011 18:23:45 +0800 >> Subject: Re: [SIESTA-L] optimize lattice constant >> >> If you don't know and learn how to ask a question, you might havt to wait >> for help from the God. >> >> ----- Original Message ----- >> From: "majid fathiyan" <[email protected]> >> To: <[email protected]> >> Sent: Thursday, December 15, 2011 9:18 PM >> Subject: [SIESTA-L] optimize lattice constant >> >> >> > in the name of God >> > hi >> > i am new user >> > i want optimize lattice constant for slab ( 15 layers ) >> > please help me >> > >> >
