First of all, 15 layers are really necessary? Do not you think is it too much? Check the examples carried on siesta code. There you can find some examples for layer calculations. And try to start the calculations little by little: optimize the system using 2 layers first, then 3, then 4, and so on. This is a convergence procedure that it is required in order to find the optimum number of layers, i.e. where "nothing else" changes in your calculation. That's why I wonder if you really need 15 layers.
CGRocha On 17 December 2011 13:13, majid fathiyan <[email protected]> wrote: > 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 >>> > >>> >>
