----- Forwarded Message -----
From: majid fathiyan <[email protected]>
To: roz _gh <[email protected]>
Sent: Monday, January 2, 2012 1:48 PM
Subject: Re: Fw: [SIESTA-L] lattice constant optimization
dear majid
first we do optimize system by 2 step, 1.lattice constant optimization
2.Monkhrost-pack optimization, in both of step total energy change, in step1
when you optimize lattice constant you could relaxed your system by using CG
step, if you use of CG block your results be improvement.
hi
yes, i have
MD.NumCGsteps 0
On 1/1/12, roz _gh <[email protected]> wrote:
> have you CG step in your fdf?
>
>
> ----- Forwarded Message -----
> From: Dr. Mohan L. Verma <[email protected]>
> To: "[email protected]" <[email protected]>
> Sent: Wednesday, December 28, 2011 12:39 PM
> Subject: Re: [SIESTA-L] lattice constant optimization
>
>
> can I have your input.fdf file pls
>
> ??
>
> Dr Mohan L verma
>
>
> ________________________________
> From: nibras mossa <[email protected]>
> To: [email protected]
> Sent: Wednesday, 28 December 2011 12:52 PM
> Subject: Re: [SIESTA-L] lattice constant optimization
>
>
> السلام عليكم ممكن تتحدث معي بالعربية انا اعمل على نفس الكود اشرح لي مشكلتك
> بالتفصيل وانشاء الله نستطيع الايجاد الحل لها
>
>
> On Sat, Dec 17, 2011 at 2:47 PM, 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.
>>
>
>
> --
>
> Nibras Mossa Umran
> PhD,Research Scholar
>
> Panjab University
>
> Chandigarh
>
> India.
