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.
